 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  08:35:38
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


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


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3110.5138

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

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.024884102  0.042046800  0.013900436

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13870
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  800
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1600
   support grid    NGXF=   180 NGYF=   96 NGZF= 1600
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.69 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 11.64199.02*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.40       218.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.767092  1.449594  8.006078  0.588430
  Thomas-Fermi vector in A             =   1.867573
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


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

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69551762
   0.25000000  0.50000000  0.68247046
   0.00000000  0.00000000  0.64332901
   0.50000000  0.00000000  0.40848025
   0.50000000  0.00000000  0.56504609
   0.00000000  0.00000000  0.43457456
   0.25000000  0.50000000  0.47371602
   0.50000000  0.00000000  0.46066887
   0.75000000  0.50000000  0.49981032
   0.25000000  0.50000000  0.42152741
   0.75000000  0.50000000  0.65637616
   0.00000000  0.00000000  0.48676317
   0.25000000  0.50000000  0.52590463
   0.00000000  0.00000000  0.59114039
   0.25000000  0.50000000  0.63028185
   0.50000000  0.00000000  0.51285748
   0.75000000  0.50000000  0.55199894
   0.00000000  0.00000000  0.53895178
   0.25000000  0.50000000  0.57809324
   0.50000000  0.00000000  0.61723470
   0.00000000  0.00000000  0.38238595
   0.75000000  0.50000000  0.44762171
   0.00000000  0.00000000  0.33019734
   0.25000000  0.50000000  0.31715018
   0.75000000  0.50000000  0.70856477
   0.75000000  0.50000000  0.39543310
   0.50000000  0.00000000  0.35629164
   0.75000000  0.50000000  0.60418755
   0.75000000  0.50000000  0.34324449
   0.25000000  0.50000000  0.36933880
   0.50000000  0.00000000  0.66942331
   0.50000000  0.00000000  0.72161192
   0.75000000  0.50000000  0.35667099
   0.50000000  0.00000000  0.73503843
   0.00000000  0.00000000  0.50018968
   0.25000000  0.50000000  0.53933113
   0.75000000  0.50000000  0.72199127
   0.25000000  0.50000000  0.33057669
   0.50000000  0.00000000  0.52628398
   0.75000000  0.50000000  0.56542544
   0.25000000  0.50000000  0.64370836
   0.00000000  0.00000000  0.60456690
   0.00000000  0.00000000  0.70894412
   0.50000000  0.00000000  0.68284982
   0.75000000  0.50000000  0.51323683
   0.25000000  0.50000000  0.69589697
   0.75000000  0.50000000  0.40885961
   0.00000000  0.00000000  0.65675551
   0.50000000  0.00000000  0.36971815
   0.00000000  0.00000000  0.39581245
   0.25000000  0.50000000  0.43495391
   0.50000000  0.00000000  0.57847259
   0.00000000  0.00000000  0.55237829
   0.50000000  0.00000000  0.42190676
   0.75000000  0.50000000  0.46104822
   0.25000000  0.50000000  0.38276530
   0.75000000  0.50000000  0.61761405
   0.00000000  0.00000000  0.34362384
   0.00000000  0.00000000  0.44800106
   0.25000000  0.50000000  0.48714252
   0.75000000  0.50000000  0.66980266
   0.50000000  0.00000000  0.63066120
   0.50000000  0.00000000  0.47409537
   0.25000000  0.50000000  0.59151975
   0.50000000  0.00000000  0.65516717
   0.25000000  0.50000000  0.61602571
   0.75000000  0.50000000  0.64212002
   0.00000000  0.00000000  0.68126148
   0.25000000  0.50000000  0.66821432
   0.00000000  0.00000000  0.62907286
   0.75000000  0.50000000  0.58993141
   0.75000000  0.50000000  0.48555418
   0.25000000  0.50000000  0.56383710
   0.00000000  0.00000000  0.31594120
   0.25000000  0.50000000  0.30289404
   0.50000000  0.00000000  0.34203550
   0.75000000  0.50000000  0.32898835
   0.00000000  0.00000000  0.36812981
   0.25000000  0.50000000  0.35508265
   0.50000000  0.00000000  0.39422411
   0.75000000  0.50000000  0.38117696
   0.00000000  0.00000000  0.42031842
   0.25000000  0.50000000  0.40727127
   0.50000000  0.00000000  0.44641272
   0.75000000  0.50000000  0.43336557
   0.00000000  0.00000000  0.47250703
   0.25000000  0.50000000  0.45945988
   0.50000000  0.00000000  0.49860134
   0.50000000  0.00000000  0.70735578
   0.00000000  0.00000000  0.52469564
   0.25000000  0.50000000  0.51164849
   0.50000000  0.00000000  0.55078995
   0.75000000  0.50000000  0.53774279
   0.00000000  0.00000000  0.57688425
   0.50000000  0.00000000  0.60297856
   0.75000000  0.50000000  0.69430863
 
 position of ions in cartesian coordinates  (Angst):
 -26.43470573  0.00000000 50.03566811
 -23.66632137  2.37830226 49.09705348
 -24.45116060  0.00000000 46.28120959
 -10.98021134  0.00000000 29.38614628
 -16.93084674  0.00000000 40.64952182
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -12.96375647  0.00000000 33.14060480
 -12.17891724  2.37830226 35.95644868
 -13.74859570  2.37830226 30.32476091
 -18.12955264  2.37830226 47.21982422
 -18.50052520  0.00000000 35.01783405
 -17.71568597  2.37830226 37.83367794
 -22.46761546  0.00000000 42.52675108
 -21.68277624  2.37830226 45.34259497
 -14.94730161  0.00000000 36.89506331
 -14.16246238  2.37830226 39.71090720
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -18.91439187  0.00000000 44.40398034
 -14.53343493  0.00000000 27.50891703
 -10.19537211  2.37830226 32.20199017
 -12.54988980  0.00000000 23.75445851
  -9.78150543  2.37830226 22.81584389
 -20.11309778  2.37830226 50.97428274
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -16.14600751  2.37830226 43.46536571
  -6.22828184  2.37830226 24.69307314
 -11.76505057  2.37830226 26.57030240
 -20.89793701  0.00000000 48.15843885
 -22.88148214  0.00000000 51.91289736
  -6.73858621  2.37830226 25.65897835
 -23.39178651  0.00000000 52.87880257
 -19.01082956  0.00000000 35.98373926
 -18.22599033  2.37830226 38.79958314
 -20.62340214  2.37830226 51.94018794
 -10.29180980  2.37830226 23.78174909
 -15.45760597  0.00000000 37.86096852
 -14.67276674  2.37830226 40.67681240
 -22.19308060  2.37830226 46.30850017
 -22.97791983  0.00000000 43.49265629
 -26.94501010  0.00000000 51.00157331
 -21.40824137  0.00000000 49.12434406
 -12.68922161  2.37830226 36.92235389
 -24.17662573  2.37830226 50.06295868
  -8.72213134  2.37830226 29.41343686
 -24.96146496  0.00000000 47.24711480
  -9.50697057  0.00000000 26.59759297
 -15.04373930  0.00000000 28.47482223
 -14.25890007  2.37830226 31.29066612
 -17.44115110  0.00000000 41.61542703
 -20.99437470  0.00000000 39.73819777
 -11.49051570  0.00000000 30.35205149
 -10.70567647  2.37830226 33.16789537
 -12.27535493  2.37830226 27.53620760
 -16.65631188  2.37830226 44.43127091
 -13.06019416  0.00000000 24.72036372
 -17.02728443  0.00000000 32.22928074
 -16.24244520  2.37830226 35.04512463
 -18.63985701  2.37830226 48.18572943
 -19.42469624  0.00000000 45.36988554
 -13.47406084  0.00000000 34.10651000
 -20.20953547  2.37830226 42.55404166
 -20.35610039  0.00000000 47.13284934
 -21.14093962  2.37830226 44.31700545
 -17.58771603  2.37830226 46.19423471
 -25.89286912  0.00000000 49.01007860
 -23.12448476  2.37830226 48.07146397
 -23.90932399  0.00000000 45.25562008
 -15.60417090  2.37830226 42.43977620
 -11.63708063  2.37830226 34.93085917
 -19.15739449  2.37830226 40.56254694
 -12.00805318  0.00000000 22.72886900
  -9.23966882  2.37830226 21.79025437
  -8.45482959  0.00000000 24.60609826
  -5.68644523  2.37830226 23.66748363
 -13.99159832  0.00000000 26.48332751
 -11.22321395  2.37830226 25.54471289
 -10.43837472  0.00000000 28.36055677
  -7.66999036  2.37830226 27.42194214
 -15.97514345  0.00000000 30.23778603
 -13.20675909  2.37830226 29.29917140
 -12.42191986  0.00000000 32.11501529
  -9.65353550  2.37830226 31.17640066
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
 -14.40546499  0.00000000 35.86947380
 -22.33964553  0.00000000 50.88730785
 -19.94223372  0.00000000 37.74670306
 -17.17384936  2.37830226 36.80808843
 -16.38901013  0.00000000 39.62393231
 -13.62062576  2.37830226 38.68531768
 -21.92577885  0.00000000 41.50116157
 -18.37255526  0.00000000 43.37839083
 -19.57126116  2.37830226 49.94869322
 


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


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

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

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


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


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

   base      :      30000. kBytes
   nonl-proj :     155771. kBytes
   fftplans  :      86922. kBytes
   grid      :     153421. kBytes
   one-center:         73. kBytes
   wavefun   :     365511. kBytes
 
     INWAV:  cpu time     17.4368: real time     17.5523
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =397
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 410895 points

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


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


 Maximum index for augmentation-charges         1217 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0110: real time      0.0111


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




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


    POTLOK:  cpu time      1.2563: real time      1.2632
    SETDIJ:  cpu time      0.0644: real time      0.0646
     EDDAV:  cpu time    243.8668: real time    246.0300
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      6.5983: real time      6.6492
    MIXING:  cpu time      0.1023: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    251.8980: real time    254.1205

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.7794983E+02  (-0.1649254E+04)
 number of electron     320.0000003 magnetization 
 augmentation part        7.8333962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001665      0.000000      0.003151 electrons x Angstroem
 Tr[quadrupol]     -3312.676759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.073386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13831E+02    rms(broyden)= 0.13831E+02
  rms(prec ) = 0.14458E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.49587756
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -437970.34771202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.10649709
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00262645
  eigenvalues    EBANDS =     -3902.87455329
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        77.94982876 eV

  energy without entropy =       77.95245521  energy(sigma->0) =       77.95114199


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




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


    POTLOK:  cpu time      1.2799: real time      1.2887
    SETDIJ:  cpu time      0.0578: real time      0.0580
     EDDAV:  cpu time    280.2319: real time    282.7729
       DOS:  cpu time      0.0063: real time      0.0064
    CHARGE:  cpu time      6.6892: real time      6.7375
    MIXING:  cpu time      0.1017: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    288.3669: real time    290.9656

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) :-0.1042831E+04  (-0.1350795E+04)
 number of electron     319.9999999 magnetization 
 augmentation part        5.0580670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.497943      0.000000      4.728112 electrons x Angstroem
 Tr[quadrupol]     -3330.438164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.013214 eV
 added-field ion interaction       -110.115560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93479E+01    rms(broyden)= 0.93478E+01
  rms(prec ) = 0.18023E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.44049004
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438036.68406469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1074.26467919
  PAW double counting   =     26337.81014490   -26396.17668222
  entropy T*S    EENTRO =        -0.00888088
  eigenvalues    EBANDS =     -4757.71531516
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -964.88071704 eV

  energy without entropy =     -964.87183616  energy(sigma->0) =     -964.87627660


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




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


    POTLOK:  cpu time      1.2977: real time      1.3061
    SETDIJ:  cpu time      0.0855: real time      0.0858
     EDDAV:  cpu time    317.6813: real time    320.7034
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      6.5999: real time      6.6480
    MIXING:  cpu time      0.1068: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time    325.7777: real time    328.8570

 eigenvalue-minimisations  :  6656
 total energy-change (2. order) :-0.5546076E+03  (-0.4018463E+04)
 number of electron     319.9999998 magnetization 
 augmentation part        2.9287541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           7.072875      0.000000    -13.387554 electrons x Angstroem
 Tr[quadrupol]     -3144.465587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -8.123216 eV
 added-field ion interaction        311.789988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96838E+01    rms(broyden)= 0.96837E+01
  rms(prec ) = 0.21541E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4947
  0.7732  0.2162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       450.23603643
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -436723.39252253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1061.56098022
  PAW double counting   =     26100.32841208   -26158.20253694
  entropy T*S    EENTRO =        -0.00246522
  eigenvalues    EBANDS =     -7028.20515311
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1519.48833730 eV

  energy without entropy =    -1519.48587208  energy(sigma->0) =    -1519.48710469


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




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


    POTLOK:  cpu time      1.3053: real time      1.3131
    SETDIJ:  cpu time      0.0673: real time      0.0675
     EDDAV:  cpu time    263.8167: real time    266.2260
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      6.5378: real time      6.5919
    MIXING:  cpu time      0.1025: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    271.8365: real time    274.3083

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.1299066E+04  (-0.2676048E+04)
 number of electron     320.0000001 magnetization 
 augmentation part        7.5072325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.536836      0.000000      2.908926 electrons x Angstroem
 Tr[quadrupol]     -2945.606183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.383523 eV
 added-field ion interaction        -67.747559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51504E+01    rms(broyden)= 0.51504E+01
  rms(prec ) = 0.52050E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4021
  0.6801  0.3661  0.1600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.43818219
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -435710.98773096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1050.93398702
  PAW double counting   =     25533.94606003   -25590.81628998
  entropy T*S    EENTRO =        -0.00229916
  eigenvalues    EBANDS =     -6360.12292151
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.42210060 eV

  energy without entropy =     -220.41980144  energy(sigma->0) =     -220.42095102


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




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


    POTLOK:  cpu time      1.3071: real time      1.3156
    SETDIJ:  cpu time      0.0604: real time      0.0606
     EDDAV:  cpu time    260.3604: real time    262.7199
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      6.5592: real time      6.6063
    MIXING:  cpu time      0.1004: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time    268.3935: real time    270.8094

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) :-0.5076234E+03  (-0.5301576E+03)
 number of electron     320.0000004 magnetization 
 augmentation part       11.6387611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.485738      0.000000      0.919406 electrons x Angstroem
 Tr[quadrupol]     -3013.609561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038312 eV
 added-field ion interaction        -21.412539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61138E+01    rms(broyden)= 0.61138E+01
  rms(prec ) = 0.61566E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  0.5990  0.4690  0.4690  0.1807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11841305
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -436142.72215172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1062.37560970
  PAW double counting   =     26893.38635734   -26951.64007108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6492.75253244
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -728.04546337 eV

  energy without entropy =     -728.04546337  energy(sigma->0) =     -728.04546337


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




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


    POTLOK:  cpu time      1.3091: real time      1.3174
    SETDIJ:  cpu time      0.0725: real time      0.0727
     EDDAV:  cpu time    243.4412: real time    245.7146
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      6.5804: real time      6.6286
    MIXING:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time    251.5096: real time    253.8402

 eigenvalue-minimisations  :  4760
 total energy-change (2. order) : 0.1762454E+02  (-0.3189888E+02)
 number of electron     320.0000003 magnetization 
 augmentation part       11.1254131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.471749      0.000000      0.892928 electrons x Angstroem
 Tr[quadrupol]     -3037.810155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036137 eV
 added-field ion interaction        -20.795872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49142E+01    rms(broyden)= 0.49142E+01
  rms(prec ) = 0.49492E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.7042  0.7042  0.1695  0.5228  0.5228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.73725427
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -436503.18367068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1078.76859843
  PAW double counting   =     26719.52010043   -26780.34135880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6129.11076226
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.42092684 eV

  energy without entropy =     -710.42092684  energy(sigma->0) =     -710.42092684


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




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


    POTLOK:  cpu time      1.3156: real time      1.3230
    SETDIJ:  cpu time      0.0662: real time      0.0664
     EDDAV:  cpu time    240.9348: real time    243.0631
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      6.5791: real time      6.6314
    MIXING:  cpu time      0.0927: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time    248.9942: real time    251.1828

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.3781905E+02  (-0.4883162E+01)
 number of electron     320.0000002 magnetization 
 augmentation part       10.6187390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.456340      0.000000      0.863761 electrons x Angstroem
 Tr[quadrupol]     -3080.062475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033815 eV
 added-field ion interaction        -20.116597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32773E+01    rms(broyden)= 0.32773E+01
  rms(prec ) = 0.33058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  1.2780  1.2780  0.6848  0.6848  0.1711  0.5234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.41885235
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -437027.25024093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1099.83089001
  PAW double counting   =     26733.15699497   -26796.78177645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5586.16550724
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -672.60187551 eV

  energy without entropy =     -672.60187551  energy(sigma->0) =     -672.60187551


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




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


    POTLOK:  cpu time      1.3249: real time      1.3330
    SETDIJ:  cpu time      0.0625: real time      0.0628
     EDDAV:  cpu time    237.9653: real time    240.0517
       DOS:  cpu time      0.0087: real time      0.0089
    CHARGE:  cpu time      6.5200: real time      6.5829
    MIXING:  cpu time      0.1075: real time      0.1080
    --------------------------------------------
      LOOP:  cpu time    245.9888: real time    248.1472

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.2743954E+02  (-0.1188809E+02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5178916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.166497      0.000000      0.315147 electrons x Angstroem
 Tr[quadrupol]     -3172.904151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004501 eV
 added-field ion interaction         -7.339618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13192E+01    rms(broyden)= 0.13192E+01
  rms(prec ) = 0.13449E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8356
  1.3347  1.3347  0.9072  0.9072  0.1711  0.5974  0.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.22514497
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438079.45635335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.27853317
  PAW double counting   =     27440.69473222   -27508.92168493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4555.17161644
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.16233258 eV

  energy without entropy =     -645.16233258  energy(sigma->0) =     -645.16233258


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




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


    POTLOK:  cpu time      1.3302: real time      1.3389
    SETDIJ:  cpu time      0.0627: real time      0.0629
     EDDAV:  cpu time    253.6008: real time    256.0905
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      6.5277: real time      6.5840
    MIXING:  cpu time      0.1071: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time    261.6346: real time    264.1904

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.9339019E+00  (-0.1237413E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.1782777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.130513      0.000000      0.247035 electrons x Angstroem
 Tr[quadrupol]     -3194.542072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002766 eV
 added-field ion interaction         -5.753320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10078E+01    rms(broyden)= 0.10078E+01
  rms(prec ) = 0.10364E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9352
  1.6694  1.6694  1.0119  1.0119  0.1711  0.5288  0.7096  0.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.81317795
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438234.46121291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1143.38129021
  PAW double counting   =     28248.13660798   -28316.24276856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4404.04443717
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.22843073 eV

  energy without entropy =     -644.22843073  energy(sigma->0) =     -644.22843073


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




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


    POTLOK:  cpu time      1.3311: real time      1.3415
    SETDIJ:  cpu time      0.0723: real time      0.0726
     EDDAV:  cpu time    251.7939: real time    254.0818
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.5363: real time      6.5951
    MIXING:  cpu time      0.1102: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    259.8486: real time    262.2071

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.1002410E+01  (-0.1364846E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.6600109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.322860      0.000000      0.611109 electrons x Angstroem
 Tr[quadrupol]     -3195.304838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016926 eV
 added-field ion interaction        -14.232460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55566E+00    rms(broyden)= 0.55566E+00
  rms(prec ) = 0.60749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  1.5379  1.5379  1.2537  1.2537  0.1711  0.7569  0.7569  0.5489  0.6008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.31987824
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438118.45787665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1134.61989393
  PAW double counting   =     28786.34436770   -28852.70450223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4503.53669340
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.22602064 eV

  energy without entropy =     -643.22602064  energy(sigma->0) =     -643.22602064


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




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


    POTLOK:  cpu time      1.3277: real time      1.3373
    SETDIJ:  cpu time      0.0596: real time      0.0598
     EDDAV:  cpu time    231.4486: real time    233.6071
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      6.5297: real time      6.5818
    MIXING:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    239.4736: real time    241.6944

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.1043079E+00  (-0.3312488E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5380604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.550110      0.000000      1.041249 electrons x Angstroem
 Tr[quadrupol]     -3209.497094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.049140 eV
 added-field ion interaction        -24.250209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25107E+00    rms(broyden)= 0.25107E+00
  rms(prec ) = 0.34571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9468
  1.6542  1.6542  1.2667  1.2667  0.1711  0.7934  0.7934  0.5308  0.6686  0.6686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.26991515
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438281.22012111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.23010462
  PAW double counting   =     29008.00548120   -29074.82982745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4335.76617693
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.12171275 eV

  energy without entropy =     -643.12171275  energy(sigma->0) =     -643.12171275


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




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


    POTLOK:  cpu time      1.3295: real time      1.3382
    SETDIJ:  cpu time      0.0628: real time      0.0629
     EDDAV:  cpu time    253.8160: real time    256.0767
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5116: real time      6.5588
    MIXING:  cpu time      0.1058: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time    261.8312: real time    264.1485

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5194098E+00  (-0.2580302E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5072184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.739125      0.000000      1.399017 electrons x Angstroem
 Tr[quadrupol]     -3208.935618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088710 eV
 added-field ion interaction        -32.582455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18707E+00    rms(broyden)= 0.18707E+00
  rms(prec ) = 0.30126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0397
  2.0512  2.0512  1.2643  1.2643  0.1711  0.9434  0.9434  0.7450  0.7450  0.5369
  0.7212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.89809896
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438285.87396019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.08218128
  PAW double counting   =     28951.84384896   -29018.61087718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4323.16932617
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.64112256 eV

  energy without entropy =     -643.64112256  energy(sigma->0) =     -643.64112256


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




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


    POTLOK:  cpu time      1.3258: real time      1.3349
    SETDIJ:  cpu time      0.0713: real time      0.0715
     EDDAV:  cpu time    259.9079: real time    262.5386
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.6171: real time      6.6665
    MIXING:  cpu time      0.1141: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time    268.0415: real time    270.7313

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) :-0.1035912E+01  (-0.1146050E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5115229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.105395      0.000000      2.092293 electrons x Angstroem
 Tr[quadrupol]     -3207.115095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198413 eV
 added-field ion interaction        -48.728553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13868E+00    rms(broyden)= 0.13868E+00
  rms(prec ) = 0.27366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0501
  2.1171  2.1171  1.2863  1.2863  0.1711  1.0800  1.0800  0.7543  0.7543  0.5353
  0.7099  0.7099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        97.64229792
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438289.04293367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76168280
  PAW double counting   =     28880.87204170   -28947.52491463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4304.57412039
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.67703450 eV

  energy without entropy =     -644.67703450  energy(sigma->0) =     -644.67703450


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




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


    POTLOK:  cpu time      1.3189: real time      1.3273
    SETDIJ:  cpu time      0.0668: real time      0.0673
     EDDAV:  cpu time    247.1069: real time    249.3286
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      6.5325: real time      6.5818
    MIXING:  cpu time      0.0973: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time    255.1275: real time    257.4080

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.7243919E+00  (-0.1245897E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5038979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.351848      0.000000      2.558781 electrons x Angstroem
 Tr[quadrupol]     -3205.552139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296751 eV
 added-field ion interaction        -59.592841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11767E+00    rms(broyden)= 0.11767E+00
  rms(prec ) = 0.26400E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0435
  2.0534  2.0534  1.2490  1.2490  1.2328  1.2328  0.1711  0.8206  0.8206  0.5366
  0.7237  0.7237  0.6990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.67967269
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438295.03491279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.99231449
  PAW double counting   =     28841.78623157   -28908.46248166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4288.55116246
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.40142639 eV

  energy without entropy =     -645.40142639  energy(sigma->0) =     -645.40142639


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




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


    POTLOK:  cpu time      1.3178: real time      1.3257
    SETDIJ:  cpu time      0.0578: real time      0.0579
     EDDAV:  cpu time    244.2436: real time    246.4210
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      6.5706: real time      6.6182
    MIXING:  cpu time      0.1143: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time    252.3097: real time    254.5433

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.5093013E+00  (-0.7369617E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4962223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.521979      0.000000      2.880805 electrons x Angstroem
 Tr[quadrupol]     -3203.235750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376143 eV
 added-field ion interaction        -67.092619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12060E+00    rms(broyden)= 0.12060E+00
  rms(prec ) = 0.28062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0452
  2.2627  2.2627  1.2584  1.2584  0.1711  1.1463  1.1463  0.8686  0.8686  0.5354
  0.7114  0.7114  0.7155  0.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        79.10050207
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438291.90205729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13632319
  PAW double counting   =     28820.22350916   -28886.95112213
  entropy T*S    EENTRO =        -0.00321562
  eigenvalues    EBANDS =     -4284.70357885
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.91072770 eV

  energy without entropy =     -645.90751208  energy(sigma->0) =     -645.90911989


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




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


    POTLOK:  cpu time      1.3176: real time      1.3256
    SETDIJ:  cpu time      0.0557: real time      0.0558
     EDDAV:  cpu time    237.9256: real time    240.5348
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      6.6759: real time      6.7244
    MIXING:  cpu time      0.1592: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time    246.1423: real time    248.8089

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.4985502E+00  (-0.2084443E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4626241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.641680      0.000000      3.107375 electrons x Angstroem
 Tr[quadrupol]     -3200.955305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.437636 eV
 added-field ion interaction        -72.369329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47279E+00    rms(broyden)= 0.47279E+00
  rms(prec ) = 0.76018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0155
  2.3148  2.3148  1.2669  1.2669  0.1711  1.3075  1.1010  0.9446  0.9446  0.5359
  0.7431  0.7431  0.7721  0.7721  0.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.76229982
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438280.47123961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.87218618
  PAW double counting   =     28807.44891601   -28874.16067462
  entropy T*S    EENTRO =        -0.01674041
  eigenvalues    EBANDS =     -4291.03293703
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.40927789 eV

  energy without entropy =     -646.39253748  energy(sigma->0) =     -646.40090769


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




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


    POTLOK:  cpu time      1.3111: real time      1.3188
    SETDIJ:  cpu time      0.0611: real time      0.0613
     EDDAV:  cpu time    259.8325: real time    262.1590
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      6.7708: real time      6.8225
    MIXING:  cpu time      0.1234: real time      0.1262
    --------------------------------------------
      LOOP:  cpu time    268.1036: real time    270.4925

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.1102321E+01  (-0.7279721E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4100206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.745395      0.000000      3.303687 electrons x Angstroem
 Tr[quadrupol]     -3199.062872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.494679 eV
 added-field ion interaction        -76.941363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10722E+01    rms(broyden)= 0.10722E+01
  rms(prec ) = 0.15264E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9592
  2.3390  2.3390  1.2696  1.2696  0.1711  1.3115  0.9577  0.9577  1.0726  0.5359
  0.7778  0.7778  0.7453  0.7453  0.0583  0.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.13322260
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438275.55461553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.90317370
  PAW double counting   =     28801.90716831   -28868.64257204
  entropy T*S    EENTRO =        -0.00363635
  eigenvalues    EBANDS =     -4292.44325105
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.51159858 eV

  energy without entropy =     -647.50796223  energy(sigma->0) =     -647.50978041


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




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


    POTLOK:  cpu time      1.3117: real time      1.3320
    SETDIJ:  cpu time      0.0631: real time      0.0632
     EDDAV:  cpu time    233.2819: real time    235.3274
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.6642: real time      6.7114
    MIXING:  cpu time      0.1235: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time    241.4492: real time    243.5630

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.8106044E-01  (-0.9631088E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4083558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.753110      0.000000      3.318291 electrons x Angstroem
 Tr[quadrupol]     -3198.903827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.499062 eV
 added-field ion interaction        -77.281476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10784E+01    rms(broyden)= 0.10784E+01
  rms(prec ) = 0.15414E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9093
  2.3664  2.3664  1.2725  1.2725  1.2338  0.9667  0.9667  1.1002  0.7467  0.7467
  0.7792  0.7792  0.5359  0.1711  0.0832  0.0351  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.78872585
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438274.95980283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89351236
  PAW double counting   =     28801.37698179   -28868.11234097
  entropy T*S    EENTRO =        -0.00550290
  eigenvalues    EBANDS =     -4292.76314409
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.59265902 eV

  energy without entropy =     -647.58715612  energy(sigma->0) =     -647.58990757


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




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


    POTLOK:  cpu time      1.3156: real time      1.3239
    SETDIJ:  cpu time      0.0609: real time      0.0611
     EDDAV:  cpu time    268.3780: real time    270.7675
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.6560: real time      6.7025
    MIXING:  cpu time      0.1272: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time    276.5430: real time    278.9885

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) :-0.4031999E-01  (-0.1115706E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4089517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.756087      0.000000      3.323925 electrons x Angstroem
 Tr[quadrupol]     -3198.812901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.500758 eV
 added-field ion interaction        -77.412680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10915E+01    rms(broyden)= 0.10915E+01
  rms(prec ) = 0.15543E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8601
  2.3624  2.3624  1.2720  1.2720  1.2541  0.9658  0.9658  1.0884  0.7465  0.7465
  0.7793  0.7793  0.5359  0.1711  0.0594  0.0414  0.0400  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.65582586
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438274.27445355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86788358
  PAW double counting   =     28800.81394028   -28867.54638871
  entropy T*S    EENTRO =        -0.00582804
  eigenvalues    EBANDS =     -4293.33287021
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.63297901 eV

  energy without entropy =     -647.62715098  energy(sigma->0) =     -647.63006499


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




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


    POTLOK:  cpu time      1.3119: real time      1.3199
    SETDIJ:  cpu time      0.0618: real time      0.0621
     EDDAV:  cpu time    232.9458: real time    235.0625
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      6.6690: real time      6.7177
    MIXING:  cpu time      0.1328: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time    241.1256: real time    243.2999

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.6244050E-03  (-0.8339159E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4092098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.756099      0.000000      3.323949 electrons x Angstroem
 Tr[quadrupol]     -3198.805468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.500765 eV
 added-field ion interaction        -77.413245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10909E+01    rms(broyden)= 0.10909E+01
  rms(prec ) = 0.15534E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.3290  2.3290  1.2690  1.2690  1.3897  0.9573  0.9573  1.0326  0.7457  0.7457
  0.7796  0.7796  0.5359  0.1711  0.1561  0.1561  0.0733  0.0733  0.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.65525363
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438274.17979148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86352348
  PAW double counting   =     28800.75249974   -28867.48440100
  entropy T*S    EENTRO =        -0.00577537
  eigenvalues    EBANDS =     -4293.42382419
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.63360342 eV

  energy without entropy =     -647.62782804  energy(sigma->0) =     -647.63071573


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




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


    POTLOK:  cpu time      1.3123: real time      1.3209
    SETDIJ:  cpu time      0.0669: real time      0.0670
     EDDAV:  cpu time    224.2360: real time    226.2004
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      6.6334: real time      6.6832
    MIXING:  cpu time      0.1246: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time    232.3792: real time    234.4031

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.1283712E-02  (-0.1137848E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4091500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.756216      0.000000      3.324170 electrons x Angstroem
 Tr[quadrupol]     -3198.809499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.500832 eV
 added-field ion interaction        -77.418386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10910E+01    rms(broyden)= 0.10910E+01
  rms(prec ) = 0.15534E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.3287  2.3287  1.2690  1.2690  1.3905  1.0323  0.9572  0.9572  0.7796  0.7796
  0.7457  0.7457  0.5359  0.1711  0.1576  0.1576  0.0033  0.0733  0.0733  0.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.65004618
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438274.23256162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86627919
  PAW double counting   =     28800.80583252   -28867.53806440
  entropy T*S    EENTRO =        -0.00575696
  eigenvalues    EBANDS =     -4293.36957382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.63488713 eV

  energy without entropy =     -647.62913017  energy(sigma->0) =     -647.63200865


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




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


    POTLOK:  cpu time      1.3128: real time      1.3211
    SETDIJ:  cpu time      0.0580: real time      0.0581
     EDDAV:  cpu time    264.7072: real time    267.0543
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      6.6236: real time      6.6703
    MIXING:  cpu time      0.1323: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time    272.8381: real time    275.2408

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.2453350E-01  (-0.3549194E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4101993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.753729      0.000000      3.319462 electrons x Angstroem
 Tr[quadrupol]     -3198.767356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.499414 eV
 added-field ion interaction        -77.308745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10876E+01    rms(broyden)= 0.10876E+01
  rms(prec ) = 0.15475E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.3238  2.3238  1.2686  1.2686  1.3824  1.0412  0.9542  0.9542  0.7790  0.7790
  0.7458  0.7458  0.5359  0.1711  0.2911  0.2615  0.2615  0.1172  0.1172  0.0529
  0.0713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.76110483
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438273.76227862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.83988940
  PAW double counting   =     28800.54257314   -28867.27185557
  entropy T*S    EENTRO =        -0.00504121
  eigenvalues    EBANDS =     -4293.90365738
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.61035363 eV

  energy without entropy =     -647.60531243  energy(sigma->0) =     -647.60783303


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




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


    POTLOK:  cpu time      1.3128: real time      1.3203
    SETDIJ:  cpu time      0.0672: real time      0.0674
     EDDAV:  cpu time    277.2300: real time    279.7287
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      6.6513: real time      6.7037
    MIXING:  cpu time      0.1246: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time    285.3892: real time    287.9484

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) : 0.2123068E+00  (-0.1640050E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4106603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.733419      0.000000      3.281019 electrons x Angstroem
 Tr[quadrupol]     -3199.002259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.487914 eV
 added-field ion interaction        -76.413417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10614E+01    rms(broyden)= 0.10614E+01
  rms(prec ) = 0.15128E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.2975  2.2975  1.4233  1.2678  1.2678  1.0454  0.9427  0.9427  0.7769  0.7769
  0.7453  0.7453  0.5359  0.4172  0.4294  0.4294  0.1711  0.1550  0.1550  0.0523
  0.0888  0.0888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.66793401
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438275.22023661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86450805
  PAW double counting   =     28802.94852919   -28869.67942981
  entropy T*S    EENTRO =        -0.00384849
  eigenvalues    EBANDS =     -4293.16441493
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.39804681 eV

  energy without entropy =     -647.39419832  energy(sigma->0) =     -647.39612257


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




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


    POTLOK:  cpu time      1.3137: real time      1.3229
    SETDIJ:  cpu time      0.0604: real time      0.0607
     EDDAV:  cpu time    273.1159: real time    275.5429
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      6.6989: real time      6.7563
    MIXING:  cpu time      0.1327: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    281.3256: real time    283.8206

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) : 0.5744776E+00  (-0.1165625E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4166269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.670986      0.000000      3.162845 electrons x Angstroem
 Tr[quadrupol]     -3199.770715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.453400 eV
 added-field ion interaction        -73.661213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95355E+00    rms(broyden)= 0.95355E+00
  rms(prec ) = 0.13613E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.3083  2.3083  1.4830  1.2709  1.2709  0.9557  0.9557  0.9738  0.7857  0.7857
  0.7467  0.7467  0.5359  0.5617  0.5617  0.4784  0.1711  0.2268  0.2268  0.0524
  0.0803  0.1188  0.1188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.45465146
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438280.38704384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.96611344
  PAW double counting   =     28811.69632187   -28878.43535317
  entropy T*S    EENTRO =        -0.00690512
  eigenvalues    EBANDS =     -4290.30026558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.82356917 eV

  energy without entropy =     -646.81666404  energy(sigma->0) =     -646.82011661


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




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


    POTLOK:  cpu time      1.3108: real time      1.3207
    SETDIJ:  cpu time      0.0544: real time      0.0547
     EDDAV:  cpu time    241.4463: real time    243.5884
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      6.6515: real time      6.6990
    MIXING:  cpu time      0.1246: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time    249.5915: real time    251.7925

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.6374924E-01  (-0.1156509E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4139009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.654410      0.000000      3.131470 electrons x Angstroem
 Tr[quadrupol]     -3199.935945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.444449 eV
 added-field ion interaction        -72.930505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97057E+00    rms(broyden)= 0.97057E+00
  rms(prec ) = 0.13786E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.3276  2.3276  1.4904  1.2743  1.2743  0.6899  0.6899  0.9696  0.9696  0.9275
  0.7898  0.7898  0.7488  0.7488  0.5222  0.5359  0.1711  0.3182  0.3182  0.1629
  0.1629  0.0524  0.0811  0.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.19430961
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438282.29346726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.99837524
  PAW double counting   =     28814.34802731   -28881.08834426
  entropy T*S    EENTRO =        -0.00688760
  eigenvalues    EBANDS =     -4289.10074475
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.75981993 eV

  energy without entropy =     -646.75293233  energy(sigma->0) =     -646.75637613


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




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


    POTLOK:  cpu time      1.3182: real time      1.3293
    SETDIJ:  cpu time      0.3657: real time      0.3668
     EDDAV:  cpu time    273.1718: real time    275.5800
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      6.6743: real time      6.7215
    MIXING:  cpu time      0.1350: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    281.6692: real time    284.1431

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) : 0.1675775E+00  (-0.7976273E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4134010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.624669      0.000000      3.075178 electrons x Angstroem
 Tr[quadrupol]     -3200.322853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.428614 eV
 added-field ion interaction        -71.619475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95625E+00    rms(broyden)= 0.95625E+00
  rms(prec ) = 0.13545E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.3217  2.3217  1.6072  0.9229  0.9229  1.2779  1.2779  0.5586  0.9918  0.9918
  0.8507  0.7527  0.7527  0.7838  0.7838  0.5359  0.4327  0.4327  0.1711  0.2088
  0.2088  0.1391  0.0524  0.1171  0.0810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.52117585
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438285.16898918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.02672933
  PAW double counting   =     28817.64969921   -28884.38723369
  entropy T*S    EENTRO =        -0.00697161
  eigenvalues    EBANDS =     -4287.41556408
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.59224239 eV

  energy without entropy =     -646.58527078  energy(sigma->0) =     -646.58875659


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




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


    POTLOK:  cpu time      1.3112: real time      1.3196
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time    260.3680: real time    262.6618
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      6.6511: real time      6.7022
    MIXING:  cpu time      0.1483: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time    268.5480: real time    270.9025

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) : 0.3756569E+00  (-0.2313987E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4151471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.560041      0.000000      2.952850 electrons x Angstroem
 Tr[quadrupol]     -3201.331558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.395192 eV
 added-field ion interaction        -68.770520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90788E+00    rms(broyden)= 0.90788E+00
  rms(prec ) = 0.12806E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.3188  2.3188  1.6108  1.2780  1.2780  0.9398  0.9398  0.9922  0.9922  0.8495
  0.7840  0.7840  0.7527  0.7527  0.5611  0.5359  0.4373  0.4373  0.1711  0.2090
  0.2090  0.0524  0.0613  0.0809  0.1356  0.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.40355229
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438292.10072101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.11435879
  PAW double counting   =     28824.60185688   -28891.33523875
  entropy T*S    EENTRO =        -0.00565763
  eigenvalues    EBANDS =     -4283.08364782
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.21658547 eV

  energy without entropy =     -646.21092784  energy(sigma->0) =     -646.21375665


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




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


    POTLOK:  cpu time      1.3142: real time      1.3231
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time    235.9950: real time    238.0683
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      6.6534: real time      6.7010
    MIXING:  cpu time      0.1509: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time    244.1803: real time    246.3110

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2529859E+00  (-0.1234709E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4231219 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.526088      0.000000      2.888583 electrons x Angstroem
 Tr[quadrupol]     -3201.820572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378177 eV
 added-field ion interaction        -67.273769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82943E+00    rms(broyden)= 0.82943E+00
  rms(prec ) = 0.11751E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.3533  2.3533  1.5814  1.0017  1.0017  1.2798  1.2798  0.5722  0.9919  0.9919
  0.8436  0.7848  0.7848  0.7535  0.7535  0.5359  0.5182  0.5182  0.3805  0.3805
  0.1711  0.2160  0.2160  0.1453  0.0524  0.0810  0.1161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.91731757
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438294.41157840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13237387
  PAW double counting   =     28828.82110930   -28895.55086148
  entropy T*S    EENTRO =        -0.00952522
  eigenvalues    EBANDS =     -4282.05134696
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.96359954 eV

  energy without entropy =     -645.95407432  energy(sigma->0) =     -645.95883693


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




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


    POTLOK:  cpu time      1.3146: real time      1.3224
    SETDIJ:  cpu time      0.0600: real time      0.0602
     EDDAV:  cpu time    251.4986: real time    253.7127
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      6.6487: real time      6.6951
    MIXING:  cpu time      0.1467: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    259.6729: real time    261.9420

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1716575E-01  (-0.1261266E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4215336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.525083      0.000000      2.886680 electrons x Angstroem
 Tr[quadrupol]     -3201.778943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377679 eV
 added-field ion interaction        -67.229443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85444E+00    rms(broyden)= 0.85444E+00
  rms(prec ) = 0.12070E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.3937  2.3937  1.3211  1.3211  1.5572  1.2797  1.2797  0.5807  0.7935  0.7935
  0.9953  0.9953  0.8402  0.7832  0.7832  0.7571  0.7571  0.5360  0.4711  0.4711
  0.1711  0.2769  0.2769  0.1988  0.1464  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.96214204
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438294.17526097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.10871149
  PAW double counting   =     28828.71247442   -28895.43948813
  entropy T*S    EENTRO =        -0.00817976
  eigenvalues    EBANDS =     -4282.33007616
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.98076529 eV

  energy without entropy =     -645.97258553  energy(sigma->0) =     -645.97667541


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




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


    POTLOK:  cpu time      1.3124: real time      1.3203
    SETDIJ:  cpu time      0.0508: real time      0.0509
     EDDAV:  cpu time    253.1360: real time    255.3801
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      6.6304: real time      6.6781
    MIXING:  cpu time      0.1589: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time    261.2924: real time    263.5931

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) : 0.2141186E+00  (-0.1044396E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4224818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.478352      0.000000      2.798228 electrons x Angstroem
 Tr[quadrupol]     -3202.427853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.354888 eV
 added-field ion interaction        -65.169458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84855E+00    rms(broyden)= 0.84855E+00
  rms(prec ) = 0.11983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8490
  2.5077  2.5077  1.7980  1.7980  1.2877  1.2877  1.3395  1.0613  1.0613  0.5826
  1.0162  1.0162  0.8222  0.7710  0.7710  0.7579  0.7579  0.5359  0.5597  0.5597
  0.3955  0.3955  0.1711  0.2625  0.2027  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        81.04491798
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438298.76195226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.10417992
  PAW double counting   =     28829.20307307   -28895.92229159
  entropy T*S    EENTRO =        -0.00939992
  eigenvalues    EBANDS =     -4279.61408566
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.76664669 eV

  energy without entropy =     -645.75724677  energy(sigma->0) =     -645.76194673


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




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


    POTLOK:  cpu time      1.3118: real time      1.3196
    SETDIJ:  cpu time      0.0543: real time      0.0544
     EDDAV:  cpu time    262.3493: real time    264.6694
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      6.6234: real time      6.6711
    MIXING:  cpu time      0.1518: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    270.4945: real time    272.8709

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.1305697E+01  (-0.2757894E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4750909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.204046      0.000000      2.279020 electrons x Angstroem
 Tr[quadrupol]     -3206.099411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235408 eV
 added-field ion interaction        -53.077340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17831E+00    rms(broyden)= 0.17829E+00
  rms(prec ) = 0.31067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  2.5498  2.5498  1.8136  1.8136  1.3000  1.3000  1.0661  1.0661  1.2898  0.5827
  1.0466  1.0466  0.7910  0.7675  0.7675  0.7455  0.7455  0.5359  0.5551  0.5551
  0.4003  0.4003  0.1711  0.2855  0.2855  0.2022  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        93.25651540
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438318.19505128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.15253576
  PAW double counting   =     28853.28514810   -28919.96944366
  entropy T*S    EENTRO =        -0.00353129
  eigenvalues    EBANDS =     -4271.17603481
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.46094999 eV

  energy without entropy =     -644.45741871  energy(sigma->0) =     -644.45918435


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




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


    POTLOK:  cpu time      1.3104: real time      1.3188
    SETDIJ:  cpu time      0.0630: real time      0.0634
     EDDAV:  cpu time    233.1705: real time    235.2378
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      6.6124: real time      6.6576
    MIXING:  cpu time      0.1600: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time    241.3205: real time    243.4431

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) : 0.8927896E-01  (-0.5702218E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4784398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.180804      0.000000      2.235028 electrons x Angstroem
 Tr[quadrupol]     -3206.216199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226408 eV
 added-field ion interaction        -52.052768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18802E+00    rms(broyden)= 0.18802E+00
  rms(prec ) = 0.31849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8154
  2.5280  2.5280  1.8137  1.8137  1.2977  1.2977  1.0696  1.0696  1.3055  0.5827
  1.0350  1.0350  0.7928  0.7685  0.7685  0.7471  0.7471  0.5359  0.5545  0.5545
  0.3870  0.3870  0.1711  0.3130  0.3130  0.2632  0.2026  0.1463  0.0524  0.0810
  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        94.29008795
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438319.14404898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13551661
  PAW double counting   =     28856.58847290   -28923.26704842
  entropy T*S    EENTRO =        -0.00364597
  eigenvalues    EBANDS =     -4271.15991690
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.37167103 eV

  energy without entropy =     -644.36802506  energy(sigma->0) =     -644.36984805


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




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


    POTLOK:  cpu time      1.3113: real time      1.3186
    SETDIJ:  cpu time      0.0502: real time      0.0504
     EDDAV:  cpu time    238.6531: real time    240.7525
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      6.6485: real time      6.6998
    MIXING:  cpu time      0.1566: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    246.8229: real time    248.9822

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) : 0.1225165E-02  (-0.3105022E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4783998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.180409      0.000000      2.234281 electrons x Angstroem
 Tr[quadrupol]     -3206.225484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226256 eV
 added-field ion interaction        -52.035371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18782E+00    rms(broyden)= 0.18782E+00
  rms(prec ) = 0.31819E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.5265  2.5265  1.8131  1.8131  1.2968  1.2968  1.0694  1.0694  1.3219  0.5827
  1.0333  1.0333  0.7894  0.7681  0.7681  0.7467  0.7467  0.5359  0.5559  0.5559
  0.3886  0.3886  0.1711  0.3088  0.3088  0.2631  0.2026  0.1463  0.1160  0.0810
  0.0378  0.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        94.30763699
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438319.21056057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13715273
  PAW double counting   =     28856.62143176   -28923.30006422
  entropy T*S    EENTRO =        -0.00363361
  eigenvalues    EBANDS =     -4271.11132072
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.37044587 eV

  energy without entropy =     -644.36681226  energy(sigma->0) =     -644.36862906


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




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


    POTLOK:  cpu time      1.3115: real time      1.3192
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time    278.4395: real time    280.8516
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      6.5618: real time      6.6134
    MIXING:  cpu time      0.1717: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    286.5358: real time    289.0088

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.2953549E-02  (-0.1494928E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4780879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.181324      0.000000      2.236013 electrons x Angstroem
 Tr[quadrupol]     -3206.214704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226607 eV
 added-field ion interaction        -52.075711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18914E+00    rms(broyden)= 0.18914E+00
  rms(prec ) = 0.31989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.5317  2.5317  1.8016  1.8016  1.3017  1.3017  1.0677  1.0677  1.3230  0.5826
  1.0233  1.0233  0.7991  0.7721  0.7721  0.7442  0.7442  0.5725  0.5725  0.5359
  0.4236  0.4459  0.4459  0.3935  0.3935  0.1711  0.2613  0.2456  0.2024  0.1463
  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        94.26694527
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438319.21409226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13830424
  PAW double counting   =     28856.45886705   -28923.13777002
  entropy T*S    EENTRO =        -0.00368349
  eigenvalues    EBANDS =     -4271.07088199
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.37339942 eV

  energy without entropy =     -644.36971593  energy(sigma->0) =     -644.37155767


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




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


    POTLOK:  cpu time      1.3096: real time      1.3192
    SETDIJ:  cpu time      0.0501: real time      0.0503
     EDDAV:  cpu time    259.8397: real time    262.1101
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      6.6500: real time      6.7059
    MIXING:  cpu time      0.1780: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time    268.0318: real time    270.3687

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.1004301E-01  (-0.2251927E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4778156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.178212      0.000000      2.230122 electrons x Angstroem
 Tr[quadrupol]     -3206.248431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225415 eV
 added-field ion interaction        -51.938526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18871E+00    rms(broyden)= 0.18871E+00
  rms(prec ) = 0.31848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.5326  2.5326  1.8572  1.8572  1.2992  1.2992  1.0861  1.0861  1.3101  0.5828
  1.0183  1.0183  0.5724  0.5724  0.8110  0.7706  0.7706  0.7425  0.7425  0.5359
  0.5551  0.5551  0.4719  0.4719  0.3864  0.3864  0.1711  0.2925  0.2662  0.2025
  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        94.40532326
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438319.29889334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13499871
  PAW double counting   =     28857.42880684   -28924.10622135
  entropy T*S    EENTRO =        -0.00361777
  eigenvalues    EBANDS =     -4271.11266453
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.36335641 eV

  energy without entropy =     -644.35973864  energy(sigma->0) =     -644.36154752


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




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


    POTLOK:  cpu time      1.3111: real time      1.3185
    SETDIJ:  cpu time      0.0540: real time      0.0542
     EDDAV:  cpu time    244.4070: real time    246.5331
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      6.5709: real time      6.6249
    MIXING:  cpu time      0.1846: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time    252.5300: real time    254.7193

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.4261223E-01  (-0.3643459E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4811977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.166575      0.000000      2.208095 electrons x Angstroem
 Tr[quadrupol]     -3206.480558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220984 eV
 added-field ion interaction        -51.425515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17367E+00    rms(broyden)= 0.17367E+00
  rms(prec ) = 0.30012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  2.4976  2.4976  2.0968  2.0968  1.3875  1.2900  1.2900  1.0005  1.0005  1.0829
  1.0829  0.5828  0.9749  0.9749  0.8277  0.7619  0.7619  0.7551  0.7551  0.5819
  0.5819  0.6025  0.6025  0.5359  0.4069  0.4069  0.1711  0.3377  0.3377  0.2649
  0.2025  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        94.92276467
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438320.85642235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.15219797
  PAW double counting   =     28854.63759209   -28921.31953669
  entropy T*S    EENTRO =        -0.00246817
  eigenvalues    EBANDS =     -4270.04378348
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.32074418 eV

  energy without entropy =     -644.31827601  energy(sigma->0) =     -644.31951009


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




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


    POTLOK:  cpu time      1.3099: real time      1.3189
    SETDIJ:  cpu time      0.0532: real time      0.0534
     EDDAV:  cpu time    253.6182: real time    255.7712
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      6.5625: real time      6.6063
    MIXING:  cpu time      0.1867: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time    261.7342: real time    263.9416

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.3184339E+00  (-0.7183583E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4851490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.066095      0.000000      2.017908 electrons x Angstroem
 Tr[quadrupol]     -3208.428781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184556 eV
 added-field ion interaction        -46.996144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18110E+00    rms(broyden)= 0.18110E+00
  rms(prec ) = 0.29592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.4955  2.4955  2.0688  2.0688  1.3859  1.2898  1.2898  1.0978  1.0978  0.9551
  0.9551  0.5828  0.9750  0.9750  0.8298  0.7607  0.7607  0.7558  0.7558  0.5780
  0.5780  0.6083  0.6083  0.5359  0.1328  0.4108  0.4108  0.1711  0.3390  0.3390
  0.2649  0.2025  0.0524  0.0810  0.1463  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.38856435
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438333.17819488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.25798894
  PAW double counting   =     28848.58585607   -28915.27485943
  entropy T*S    EENTRO =        -0.00000033
  eigenvalues    EBANDS =     -4261.97057681
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.00231031 eV

  energy without entropy =     -644.00230998  energy(sigma->0) =     -644.00231015


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




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


    POTLOK:  cpu time      1.3107: real time      1.3186
    SETDIJ:  cpu time      0.0453: real time      0.0454
     EDDAV:  cpu time    249.4160: real time    251.5248
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      6.5744: real time      6.6232
    MIXING:  cpu time      0.1824: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time    257.5312: real time    259.6981

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.2735321E+00  (-0.6736771E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4829310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.971367      0.000000      1.838605 electrons x Angstroem
 Tr[quadrupol]     -3210.319402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153215 eV
 added-field ion interaction        -42.820272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21518E+00    rms(broyden)= 0.21518E+00
  rms(prec ) = 0.31818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8908
  2.4983  2.4983  2.4888  2.4888  1.7215  1.7215  1.2873  1.2873  1.2754  0.5828
  0.9816  0.9816  0.8000  0.8000  0.9859  0.9859  0.9223  0.7695  0.7695  0.7450
  0.7450  0.6592  0.6592  0.5735  0.5735  0.5359  0.4472  0.4472  0.1711  0.3468
  0.3468  0.2650  0.2025  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.59577633
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438345.44442639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.27788264
  PAW double counting   =     28839.77942957   -28906.45700363
  entropy T*S    EENTRO =        -0.00000006
  eigenvalues    EBANDS =     -4253.66934850
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.72877825 eV

  energy without entropy =     -643.72877819  energy(sigma->0) =     -643.72877822


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




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


    POTLOK:  cpu time      1.3109: real time      1.3192
    SETDIJ:  cpu time      0.0414: real time      0.0415
     EDDAV:  cpu time    253.2614: real time    255.4720
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      6.5729: real time      6.6187
    MIXING:  cpu time      0.1982: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time    261.3877: real time    263.6536

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.2296273E+00  (-0.7335325E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4783493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.896859      0.000000      1.697576 electrons x Angstroem
 Tr[quadrupol]     -3211.727466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130612 eV
 added-field ion interaction        -39.535769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24016E+00    rms(broyden)= 0.24016E+00
  rms(prec ) = 0.33623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  2.5071  2.5071  2.5871  2.5871  1.9742  1.9742  1.2376  1.2376  1.2649  1.2649
  1.2361  1.2361  0.5828  0.8277  0.8277  0.8546  0.8546  0.7916  0.7916  0.7553
  0.7553  0.5819  0.5819  0.6737  0.6737  0.6135  0.5359  0.4738  0.4738  0.1711
  0.3463  0.3463  0.2650  0.2025  0.1463  0.0524  0.0810  0.1160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       106.90288248
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438357.93103614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.36679562
  PAW double counting   =     28832.51664809   -28899.19618291
  entropy T*S    EENTRO =        -0.00025985
  eigenvalues    EBANDS =     -4244.34691004
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.49915098 eV

  energy without entropy =     -643.49889112  energy(sigma->0) =     -643.49902105


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




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


    POTLOK:  cpu time      1.3073: real time      1.3152
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time    247.3064: real time    249.4499
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      6.5932: real time      6.6371
    MIXING:  cpu time      0.1926: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time    255.4509: real time    257.6478

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.1889431E+00  (-0.9720799E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4641615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.828457      0.000000      1.568105 electrons x Angstroem
 Tr[quadrupol]     -3212.591609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111449 eV
 added-field ion interaction        -36.520438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32127E+00    rms(broyden)= 0.32127E+00
  rms(prec ) = 0.43693E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8996
  2.4737  2.4737  2.5893  2.5893  1.9772  1.9772  1.2650  1.2650  1.2720  1.2720
  1.2262  1.2262  0.5828  0.8315  0.8315  0.8452  0.8452  0.7919  0.7919  0.7512
  0.7512  0.6704  0.6704  0.5823  0.5823  0.5875  0.5359  0.4798  0.4798  0.3460
  0.3460  0.1711  0.2650  0.2025  0.0524  0.0810  0.1160  0.1463  0.1419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.93737715
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438369.04377331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.46769699
  PAW double counting   =     28829.20095430   -28895.89025506
  entropy T*S    EENTRO =        -0.00744906
  eigenvalues    EBANDS =     -4236.16367064
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.31020784 eV

  energy without entropy =     -643.30275878  energy(sigma->0) =     -643.30648331


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




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


    POTLOK:  cpu time      1.3055: real time      1.3141
    SETDIJ:  cpu time      0.0652: real time      0.0654
     EDDAV:  cpu time    223.8854: real time    225.8724
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5830: real time      6.6294
    MIXING:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    232.0420: real time    234.0858

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.2534572E-02  (-0.2667213E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4643291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.828873      0.000000      1.568893 electrons x Angstroem
 Tr[quadrupol]     -3212.565759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111561 eV
 added-field ion interaction        -36.538808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32859E+00    rms(broyden)= 0.32859E+00
  rms(prec ) = 0.44824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8804
  2.4703  2.4703  2.5821  2.5821  1.9796  1.9796  1.2731  1.2731  1.2750  1.2750
  1.2188  1.2188  0.5828  0.8320  0.8320  0.8468  0.8468  0.7916  0.7916  0.7509
  0.7509  0.6724  0.6724  0.5826  0.5826  0.5694  0.5359  0.4830  0.4830  0.3460
  0.3460  0.0681  0.1711  0.2650  0.2025  0.0524  0.0810  0.1463  0.1160  0.2186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.91889523
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438369.00203442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.46473039
  PAW double counting   =     28829.62253206   -28896.31101563
  entropy T*S    EENTRO =        -0.00828217
  eigenvalues    EBANDS =     -4236.18647964
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.31274241 eV

  energy without entropy =     -643.30446024  energy(sigma->0) =     -643.30860133


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




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


    POTLOK:  cpu time      1.3061: real time      1.3160
    SETDIJ:  cpu time      0.0417: real time      0.0418
     EDDAV:  cpu time    269.2730: real time    271.6186
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      6.6091: real time      6.6587
    MIXING:  cpu time      0.2098: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time    277.4420: real time    279.8491

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.3428244E-03  (-0.7738110E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4639645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.828972      0.000000      1.569080 electrons x Angstroem
 Tr[quadrupol]     -3212.563141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111587 eV
 added-field ion interaction        -36.543142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32861E+00    rms(broyden)= 0.32861E+00
  rms(prec ) = 0.44823E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8592
  2.4701  2.4701  2.5820  2.5820  1.9795  1.9795  1.2731  1.2731  1.2747  1.2747
  1.2191  1.2191  0.5828  0.8319  0.8319  0.8467  0.8467  0.7917  0.7917  0.7509
  0.7509  0.6725  0.6725  0.5826  0.5826  0.5698  0.5359  0.4830  0.4830  0.3460
  0.3460  0.0732  0.1711  0.2650  0.0057  0.0524  0.0810  0.1463  0.1160  0.2181
  0.2025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.91453478
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438368.98020095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.46423548
  PAW double counting   =     28829.60256976   -28896.29100458
  entropy T*S    EENTRO =        -0.00827881
  eigenvalues    EBANDS =     -4236.20385269
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.31308524 eV

  energy without entropy =     -643.30480643  energy(sigma->0) =     -643.30894583


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




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


    POTLOK:  cpu time      1.3060: real time      1.3137
    SETDIJ:  cpu time      0.0499: real time      0.0500
     EDDAV:  cpu time    252.6424: real time    254.8532
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      6.5778: real time      6.6303
    MIXING:  cpu time      0.2213: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    260.8101: real time    263.0829

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.9487390E-05  (-0.1734669E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4638234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.828905      0.000000      1.568954 electrons x Angstroem
 Tr[quadrupol]     -3212.565254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111570 eV
 added-field ion interaction        -36.540208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32978E+00    rms(broyden)= 0.32978E+00
  rms(prec ) = 0.44989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8610
  2.5956  2.5956  2.3953  2.3953  1.9738  1.9738  1.3529  1.3529  1.2898  1.2898
  1.2230  1.2230  0.5828  0.8356  0.8356  0.8335  0.8335  0.7889  0.7889  0.5833
  0.5833  0.7163  0.7163  0.6533  0.6533  0.5943  0.5943  0.5358  0.3001  0.3001
  0.4296  0.4296  0.3487  0.3487  0.1711  0.2650  0.2025  0.0524  0.0810  0.1463
  0.1160  0.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.91748625
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438369.01348908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.46492902
  PAW double counting   =     28829.57467646   -28896.26311434
  entropy T*S    EENTRO =        -0.00838423
  eigenvalues    EBANDS =     -4236.17411057
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.31309472 eV

  energy without entropy =     -643.30471049  energy(sigma->0) =     -643.30890261


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




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


    POTLOK:  cpu time      1.3073: real time      1.3158
    SETDIJ:  cpu time      0.0360: real time      0.0361
     EDDAV:  cpu time    253.6990: real time    256.0405
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      6.6015: real time      6.6474
    MIXING:  cpu time      0.2205: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time    261.8661: real time    264.2633

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2334824E-01  (-0.1274507E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4615664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.820586      0.000000      1.553207 electrons x Angstroem
 Tr[quadrupol]     -3212.689077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109341 eV
 added-field ion interaction        -36.173488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33888E+00    rms(broyden)= 0.33888E+00
  rms(prec ) = 0.46102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8510
  2.5826  2.5826  2.4242  2.4242  1.9705  1.9705  1.3439  1.3439  1.2895  1.2895
  1.2163  1.2163  0.5828  0.8379  0.8379  0.8185  0.8185  0.7895  0.7895  0.7123
  0.7123  0.6701  0.6701  0.5860  0.5860  0.4088  0.4088  0.5844  0.5360  0.4936
  0.4936  0.3455  0.3455  0.3471  0.3471  0.1711  0.2650  0.2025  0.0524  0.1463
  0.0810  0.1160  0.1823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.28643453
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438370.20810695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48017832
  PAW double counting   =     28831.02387880   -28897.71363274
  entropy T*S    EENTRO =        -0.00894936
  eigenvalues    EBANDS =     -4235.33846085
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.28974648 eV

  energy without entropy =     -643.28079712  energy(sigma->0) =     -643.28527180


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




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


    POTLOK:  cpu time      1.3060: real time      1.3144
    SETDIJ:  cpu time      0.0394: real time      0.0395
     EDDAV:  cpu time    252.0825: real time    254.2898
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      6.6892: real time      6.7367
    MIXING:  cpu time      0.2259: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time    260.3470: real time    262.6118

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9714716E-02  (-0.1375197E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4590182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.815790      0.000000      1.544128 electrons x Angstroem
 Tr[quadrupol]     -3212.780041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108067 eV
 added-field ion interaction        -35.962036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35567E+00    rms(broyden)= 0.35567E+00
  rms(prec ) = 0.48224E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  2.5707  2.5707  2.3385  2.3385  1.9835  1.9835  1.4654  1.4654  1.2951  1.2951
  1.2145  1.2145  0.7817  0.5828  0.8452  0.8452  0.8540  0.8540  0.7955  0.7955
  0.6908  0.6908  0.7086  0.7086  0.6811  0.6811  0.5749  0.5749  0.6477  0.5359
  0.4641  0.4641  0.3554  0.3554  0.3470  0.3470  0.1711  0.2650  0.2025  0.1463
  0.0524  0.1160  0.0810  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.49916154
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438371.08466761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49154665
  PAW double counting   =     28832.58207603   -28899.27236371
  entropy T*S    EENTRO =        -0.00998646
  eigenvalues    EBANDS =     -4234.67470998
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.28003177 eV

  energy without entropy =     -643.27004531  energy(sigma->0) =     -643.27503854


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




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


    POTLOK:  cpu time      1.3074: real time      1.3168
    SETDIJ:  cpu time      0.0450: real time      0.0452
     EDDAV:  cpu time    237.7263: real time    239.8122
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6546: real time      6.7018
    MIXING:  cpu time      0.2131: real time      0.2145
    --------------------------------------------
      LOOP:  cpu time    245.9479: real time    248.0921

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.8973627E-02  (-0.4353295E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4591993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.819695      0.000000      1.551521 electrons x Angstroem
 Tr[quadrupol]     -3212.702217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109104 eV
 added-field ion interaction        -36.134202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36250E+00    rms(broyden)= 0.36250E+00
  rms(prec ) = 0.49192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8644
  2.9566  2.3225  2.3225  2.3452  1.8571  1.8571  0.9192  1.4320  1.4320  1.5526
  1.0929  1.0929  1.0639  1.0639  0.8451  0.8451  0.2345  0.5227  0.5227  0.5831
  0.5831  0.6974  0.6974  0.7515  0.7185  0.7185  0.1962  0.1962  0.4793  0.4793
  0.4057  0.4057  0.3983  0.0544  0.0841  0.1148  0.1408  0.1816  0.2043  0.2043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.32595837
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438370.65709551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48523502
  PAW double counting   =     28830.79083954   -28897.48079119
  entropy T*S    EENTRO =        -0.01045782
  eigenvalues    EBANDS =     -4234.93160558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.28900539 eV

  energy without entropy =     -643.27854758  energy(sigma->0) =     -643.28377649


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




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


    POTLOK:  cpu time      1.3154: real time      1.3226
    SETDIJ:  cpu time      0.0433: real time      0.0435
     EDDAV:  cpu time    245.9564: real time    248.2136
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5115: real time      6.5583
    MIXING:  cpu time      0.2075: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time    254.0349: real time    256.3474

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) : 0.1290516E+01  (-0.3140570E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4403769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.328057      0.000000      0.620948 electrons x Angstroem
 Tr[quadrupol]     -3220.970393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017476 eV
 added-field ion interaction        -14.461585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33379E+00    rms(broyden)= 0.33379E+00
  rms(prec ) = 0.40855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8449
  2.9802  2.3497  2.3497  2.3152  1.7073  1.7073  1.6332  0.6558  1.1905  1.1905
  1.2076  1.2076  0.4266  0.6183  0.6183  0.9840  0.9840  0.9521  0.8084  0.8084
  0.2871  0.2871  0.5867  0.5867  0.7281  0.7281  0.6914  0.6914  0.4929  0.4929
  0.4340  0.4340  0.3357  0.3357  0.0212  0.0537  0.2119  0.1828  0.1576  0.1197
  0.0863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.09020310
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438419.70737167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.04817275
  PAW double counting   =     28877.42624812   -28944.11143214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4206.93322143
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.99848951 eV

  energy without entropy =     -641.99848951  energy(sigma->0) =     -641.99848951


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




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


    POTLOK:  cpu time      1.3139: real time      1.3229
    SETDIJ:  cpu time      0.0394: real time      0.0396
     EDDAV:  cpu time    238.6141: real time    240.6489
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5417: real time      6.5878
    MIXING:  cpu time      0.2275: real time      0.2290
    --------------------------------------------
      LOOP:  cpu time    246.7380: real time    248.8295

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.4234973E-02  (-0.8293914E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4422351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.326598      0.000000      0.618186 electrons x Angstroem
 Tr[quadrupol]     -3221.001074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017321 eV
 added-field ion interaction        -14.397260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33382E+00    rms(broyden)= 0.33382E+00
  rms(prec ) = 0.40841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8367
  3.2392  1.9960  1.9960  2.0684  2.0684  1.6425  1.6425  0.8449  0.8449  1.2214
  1.2214  1.1716  1.1716  0.7135  0.7135  1.0744  1.0744  0.3558  0.3558  0.7442
  0.7442  0.8648  0.6121  0.6121  0.7420  0.7420  0.6534  0.6534  0.4819  0.4819
  0.4366  0.4366  0.3400  0.3400  0.0039  0.0248  0.0536  0.0862  0.1195  0.1576
  0.1831  0.2119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.15468398
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438419.84436060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.04762299
  PAW double counting   =     28877.40039884   -28944.08537049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4206.86461098
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.00272448 eV

  energy without entropy =     -642.00272448  energy(sigma->0) =     -642.00272448


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




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


    POTLOK:  cpu time      1.6080: real time      1.6546
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    254.9761: real time    257.2142
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5114: real time      6.5543
    MIXING:  cpu time      0.2167: real time      0.2180
    --------------------------------------------
      LOOP:  cpu time    263.3428: real time    265.6720

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1111352E-01  (-0.2083783E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4413314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.329772      0.000000      0.624194 electrons x Angstroem
 Tr[quadrupol]     -3220.924509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017659 eV
 added-field ion interaction        -14.537182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33407E+00    rms(broyden)= 0.33407E+00
  rms(prec ) = 0.40859E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  3.4124  2.1136  2.1136  1.8658  1.8658  1.6746  1.6746  1.1757  1.1757  0.7631
  0.7631  0.8110  0.8110  1.0945  1.0945  1.1295  1.1295  0.2682  0.9306  0.3786
  0.3786  0.7089  0.7089  0.6103  0.6103  0.7375  0.7375  0.6394  0.6394  0.4865
  0.4865  0.4361  0.4361  0.3425  0.3425  0.0069  0.0307  0.0537  0.0862  0.1196
  0.1580  0.1834  0.2119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.01442332
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438419.53930508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.05174648
  PAW double counting   =     28877.61943560   -28944.30521650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4207.04383359
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.01383800 eV

  energy without entropy =     -642.01383800  energy(sigma->0) =     -642.01383800


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




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


    POTLOK:  cpu time      1.3198: real time      1.3283
    SETDIJ:  cpu time      0.0352: real time      0.0353
     EDDAV:  cpu time    254.7702: real time    256.9796
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      6.5396: real time      6.5862
    MIXING:  cpu time      0.2358: real time      0.2373
    --------------------------------------------
      LOOP:  cpu time    262.9024: real time    265.1685

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3155018E-02  (-0.9288651E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4412993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.331135      0.000000      0.626774 electrons x Angstroem
 Tr[quadrupol]     -3220.912400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017805 eV
 added-field ion interaction        -14.597278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33401E+00    rms(broyden)= 0.33401E+00
  rms(prec ) = 0.40853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  3.4319  2.1266  2.1266  1.6925  1.6925  1.7723  1.7723  0.6754  1.1313  1.1313
  0.6585  0.6585  0.8825  0.8825  1.1283  1.1283  1.1305  1.1305  0.4236  0.4236
  0.9173  0.7296  0.7296  0.6075  0.6075  0.7384  0.7384  0.6314  0.6314  0.4757
  0.4757  0.4300  0.4300  0.3480  0.3480  0.0180  0.2877  0.0292  0.0537  0.0861
  0.1198  0.2121  0.1863  0.1621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.95418125
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438419.49771478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.05021858
  PAW double counting   =     28877.74247080   -28944.42892654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4207.02613410
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.01699302 eV

  energy without entropy =     -642.01699302  energy(sigma->0) =     -642.01699302


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




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


    POTLOK:  cpu time      1.3162: real time      1.3248
    SETDIJ:  cpu time      0.0344: real time      0.0346
     EDDAV:  cpu time    256.7185: real time    258.9841
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      6.5268: real time      6.5720
    MIXING:  cpu time      0.2176: real time      0.2189
    --------------------------------------------
      LOOP:  cpu time    264.8145: real time    267.1353

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.3931221E-01  (-0.4841579E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4410027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.320021      0.000000      0.605736 electrons x Angstroem
 Tr[quadrupol]     -3221.316720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016630 eV
 added-field ion interaction        -14.107310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33420E+00    rms(broyden)= 0.33420E+00
  rms(prec ) = 0.40867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  3.2013  2.2839  2.2839  2.0062  1.2071  1.6246  1.6246  1.4071  1.4071  1.3516
  1.1595  1.1595  0.9168  0.9168  0.5898  0.5898  0.7467  0.7467  0.8337  0.6993
  0.6993  0.1642  0.4233  0.4233  0.5968  0.4571  0.4571  0.4666  0.4666  0.1513
  0.1513  0.0083  0.3337  0.2912  0.2109  0.1794  0.1206  0.0859  0.0586  0.0537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.44532440
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438421.54590476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.04850526
  PAW double counting   =     28879.04567167   -28945.73630606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4205.42388310
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.97768081 eV

  energy without entropy =     -641.97768081  energy(sigma->0) =     -641.97768081


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




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


    POTLOK:  cpu time      1.3154: real time      1.3229
    SETDIJ:  cpu time      0.0380: real time      0.0381
     EDDAV:  cpu time    255.4049: real time    257.7260
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5496: real time      6.6054
    MIXING:  cpu time      0.2032: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    263.5121: real time    265.8981

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.5639801E+00  (-0.6557009E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4419098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.125264      0.000000      0.237100 electrons x Angstroem
 Tr[quadrupol]     -3227.604480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002548 eV
 added-field ion interaction         -5.521952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36943E+00    rms(broyden)= 0.36943E+00
  rms(prec ) = 0.43793E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8510
  3.5884  2.3002  2.3002  1.9973  1.6298  1.6298  1.0794  1.4702  1.4702  1.4393
  1.1589  1.1589  0.4513  1.0573  1.0573  0.7614  0.7614  0.9534  0.7866  0.7866
  0.4178  0.4178  0.5857  0.5857  0.6434  0.5979  0.5979  0.4157  0.4157  0.4627
  0.3629  0.3629  0.3484  0.0041  0.0276  0.0536  0.0860  0.2106  0.1805  0.1552
  0.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.04476400
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438451.76911552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.97841946
  PAW double counting   =     28891.25234259   -28957.96839885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4183.14062418
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.41370073 eV

  energy without entropy =     -641.41370073  energy(sigma->0) =     -641.41370073


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




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


    POTLOK:  cpu time      1.3138: real time      1.3227
    SETDIJ:  cpu time      0.0380: real time      0.0381
     EDDAV:  cpu time    231.9889: real time    233.9771
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      6.5535: real time      6.6022
    MIXING:  cpu time      0.2144: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time    240.1103: real time    242.1575

 eigenvalue-minimisations  :  4476
 total energy-change (2. order) :-0.8680303E-02  (-0.1600759E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4426605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.127955      0.000000      0.242194 electrons x Angstroem
 Tr[quadrupol]     -3227.521445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002659 eV
 added-field ion interaction         -5.640593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36954E+00    rms(broyden)= 0.36954E+00
  rms(prec ) = 0.43794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  3.5888  2.3513  2.3513  1.1998  1.6742  1.6742  1.9653  1.4064  1.4064  1.3972
  1.1321  1.1321  0.8160  0.8160  1.0632  1.0632  0.9550  0.3025  0.7885  0.7885
  0.4220  0.4220  0.5761  0.5761  0.6422  0.6016  0.6016  0.4094  0.4094  0.4632
  0.3938  0.3455  0.3455  0.0035  0.0025  0.0214  0.0537  0.2104  0.1793  0.1511
  0.1198  0.0862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.92601205
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438451.40433677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.97860490
  PAW double counting   =     28891.13016100   -28957.84618014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4183.39555386
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.42238104 eV

  energy without entropy =     -641.42238104  energy(sigma->0) =     -641.42238104


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




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


    POTLOK:  cpu time      1.3147: real time      1.3240
    SETDIJ:  cpu time      0.0385: real time      0.0387
     EDDAV:  cpu time    260.3256: real time    262.5953
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5373: real time      6.5814
    MIXING:  cpu time      0.2177: real time      0.2188
    --------------------------------------------
      LOOP:  cpu time    268.4348: real time    270.7594

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.5598436E-01  (-0.2338649E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4437428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.106273      0.000000      0.201154 electrons x Angstroem
 Tr[quadrupol]     -3228.211409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001834 eV
 added-field ion interaction         -4.684793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37362E+00    rms(broyden)= 0.37362E+00
  rms(prec ) = 0.44146E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  3.6731  2.2533  2.2533  1.3962  1.7840  1.7840  1.8846  1.4377  1.4377  1.3436
  1.1993  1.1993  1.1109  1.1109  0.5730  0.5730  0.9360  0.6413  0.6413  0.8019
  0.8019  0.5921  0.5921  0.6288  0.5990  0.5990  0.4542  0.4542  0.2099  0.2099
  0.4636  0.4071  0.3775  0.2784  0.2784  0.0049  0.0219  0.0534  0.0580  0.0824
  0.1220  0.1753  0.2091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.88263721
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438454.75813925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.95572380
  PAW double counting   =     28889.45825344   -28956.17267988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4180.92110376
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.36639667 eV

  energy without entropy =     -641.36639667  energy(sigma->0) =     -641.36639667


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




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


    POTLOK:  cpu time      1.3143: real time      1.3228
    SETDIJ:  cpu time      0.0419: real time      0.0420
     EDDAV:  cpu time    253.2201: real time    255.3882
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5849: real time      6.6292
    MIXING:  cpu time      0.2146: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time    261.3769: real time    263.5989

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.7157069E-02  (-0.5770954E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4425772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.102136      0.000000      0.193324 electrons x Angstroem
 Tr[quadrupol]     -3228.117945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001694 eV
 added-field ion interaction         -4.502417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36217E+00    rms(broyden)= 0.36217E+00
  rms(prec ) = 0.43182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8886
  3.9592  2.6649  2.6649  1.7619  2.0570  2.0570  2.1726  1.4280  1.4280  1.4410
  1.2076  1.2076  0.8643  0.8643  1.0202  1.0202  0.7194  0.7194  0.8753  0.7118
  0.7118  0.5924  0.5924  0.6292  0.6014  0.6014  0.4108  0.4108  0.4890  0.4890
  0.2257  0.2257  0.4912  0.0047  0.0118  0.3936  0.3199  0.3199  0.0534  0.0843
  0.0843  0.1239  0.1769  0.2100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       142.06515336
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438454.37915969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.92816376
  PAW double counting   =     28886.97781397   -28953.67973584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4181.46038694
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.35923960 eV

  energy without entropy =     -641.35923960  energy(sigma->0) =     -641.35923960


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




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


    POTLOK:  cpu time      1.3132: real time      1.3211
    SETDIJ:  cpu time      0.0399: real time      0.0400
     EDDAV:  cpu time    255.4498: real time    257.6534
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6611: real time      6.7105
    MIXING:  cpu time      0.2139: real time      0.2151
    --------------------------------------------
      LOOP:  cpu time    263.6790: real time    265.9414

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.2404737E+00  (-0.1091318E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4354646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.009455      0.000000      0.017896 electrons x Angstroem
 Tr[quadrupol]     -3231.504811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction         -0.416801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33744E+00    rms(broyden)= 0.33744E+00
  rms(prec ) = 0.41142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  3.1762  3.1762  1.7940  1.8717  1.8717  1.5189  1.5189  1.1990  1.1990  1.3280
  1.3280  1.4051  1.2420  1.2420  0.8256  0.8256  0.6992  0.6992  0.7392  0.7392
  0.6025  0.5839  0.5839  0.4708  0.4708  0.2110  0.2110  0.0380  0.4237  0.4237
  0.3995  0.0028  0.2650  0.2650  0.2139  0.1715  0.0565  0.0596  0.1220  0.0841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.15244903
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438472.92712124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.77103815
  PAW double counting   =     28884.08640788   -28950.76481813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4166.62563339
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.11876593 eV

  energy without entropy =     -641.11876593  energy(sigma->0) =     -641.11876593


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




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


    POTLOK:  cpu time      1.3128: real time      1.3205
    SETDIJ:  cpu time      0.0364: real time      0.0365
     EDDAV:  cpu time    250.7922: real time    252.9452
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5976: real time      6.6416
    MIXING:  cpu time      0.2052: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time    258.9452: real time    261.1515

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.3106620E+00  (-0.2435234E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4269961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.165283      0.000000     -0.312849 electrons x Angstroem
 Tr[quadrupol]     -3237.701654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004436 eV
 added-field ion interaction          7.286104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33655E+00    rms(broyden)= 0.33655E+00
  rms(prec ) = 0.41144E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8541
  3.2416  3.2416  1.8413  1.8158  1.8158  1.5529  1.5529  1.3809  1.3809  1.1063
  1.1063  1.4179  0.9135  0.9135  1.1638  1.1638  0.7441  0.7441  0.7938  0.7938
  0.6584  0.6584  0.6280  0.4894  0.4894  0.3009  0.3009  0.4414  0.4414  0.4189
  0.0329  0.0042  0.3216  0.2289  0.2289  0.2126  0.1713  0.1216  0.0467  0.0538
  0.0851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.85093235
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438506.02407185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.58397560
  PAW double counting   =     28881.35417442   -28947.96946162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4140.79256460
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.80810392 eV

  energy without entropy =     -640.80810392  energy(sigma->0) =     -640.80810392


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




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


    POTLOK:  cpu time      1.3109: real time      1.3187
    SETDIJ:  cpu time      0.0404: real time      0.0407
     EDDAV:  cpu time    234.9740: real time    236.9421
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5557: real time      6.6005
    MIXING:  cpu time      0.2125: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time    243.0947: real time    245.1174

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) : 0.6018276E-01  (-0.5919317E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4333836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.200468      0.000000     -0.379445 electrons x Angstroem
 Tr[quadrupol]     -3240.016822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006526 eV
 added-field ion interaction          8.837109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34182E+00    rms(broyden)= 0.34182E+00
  rms(prec ) = 0.41591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8529
  3.2568  3.2568  1.8910  1.8711  1.8711  1.5695  1.5695  1.3803  1.3803  1.1258
  1.1258  1.4177  0.9429  0.9429  1.1425  1.1425  0.8123  0.8123  0.6613  0.6613
  0.7489  0.7489  0.6167  0.6167  0.4307  0.4307  0.1859  0.1859  0.0318  0.3067
  0.3067  0.0074  0.0553  0.0553  0.0834  0.1224  0.1747  0.2129  0.5000  0.4144
  0.4144  0.3397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.39984784
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438518.34040378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54367768
  PAW double counting   =     28869.37770622   -28935.98646710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4129.93119380
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.74792116 eV

  energy without entropy =     -640.74792116  energy(sigma->0) =     -640.74792116


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




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


    POTLOK:  cpu time      1.3112: real time      1.3192
    SETDIJ:  cpu time      0.0338: real time      0.0339
     EDDAV:  cpu time    246.8424: real time    249.2128
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5850: real time      6.6305
    MIXING:  cpu time      0.2211: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    254.9943: real time    257.4197

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.4032055E-01  (-0.9758950E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4348039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.198507      0.000000     -0.375735 electrons x Angstroem
 Tr[quadrupol]     -3240.571912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006399 eV
 added-field ion interaction          8.750687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34350E+00    rms(broyden)= 0.34350E+00
  rms(prec ) = 0.41753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8795
  3.4481  3.4481  1.7622  1.9467  1.9467  1.5681  1.5681  1.2251  1.2251  1.3947
  1.2320  1.2320  1.3151  1.3151  1.1813  1.1813  0.8403  0.8403  0.6916  0.6916
  0.7600  0.7600  0.6440  0.5941  0.5941  0.2142  0.2142  0.4642  0.4642  0.5773
  0.0370  0.4129  0.4035  0.4035  0.0005  0.0532  0.0532  0.0840  0.1217  0.1696
  0.2638  0.2638  0.2135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.31355235
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438521.81482119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48968089
  PAW double counting   =     28860.66774906   -28927.26993380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4126.36338081
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.78824172 eV

  energy without entropy =     -640.78824172  energy(sigma->0) =     -640.78824172


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




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


    POTLOK:  cpu time      1.3066: real time      1.3141
    SETDIJ:  cpu time      0.0425: real time      0.0427
     EDDAV:  cpu time    268.8043: real time    271.1463
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5522: real time      6.5997
    MIXING:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    276.9305: real time    279.3286

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) : 0.1191044E+00  (-0.8280574E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4469699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.266368      0.000000     -0.504182 electrons x Angstroem
 Tr[quadrupol]     -3245.271085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011521 eV
 added-field ion interaction         11.742179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37280E+00    rms(broyden)= 0.37280E+00
  rms(prec ) = 0.44270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  3.8836  3.8836  1.7576  1.8166  1.8166  1.6471  1.6471  1.7002  1.7002  1.1592
  1.1592  1.2893  1.2893  1.4172  0.8668  0.8668  1.1626  1.1626  0.7282  0.7282
  0.7258  0.7258  0.2534  0.2534  0.7343  0.7343  0.4634  0.4634  0.6525  0.5775
  0.5775  0.4105  0.4105  0.4058  0.0335  0.2481  0.2481  0.2134  0.1692  0.0010
  0.1209  0.0858  0.0494  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.29992164
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438544.81441165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31272447
  PAW double counting   =     28830.89074133   -28897.49497493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4106.05204998
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.66913734 eV

  energy without entropy =     -640.66913734  energy(sigma->0) =     -640.66913734


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




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


    POTLOK:  cpu time      1.3013: real time      1.3089
    SETDIJ:  cpu time      0.0384: real time      0.0385
     EDDAV:  cpu time    262.5352: real time    264.7899
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      6.5404: real time      6.5849
    MIXING:  cpu time      0.2145: real time      0.2159
    --------------------------------------------
      LOOP:  cpu time    270.6312: real time    272.9395

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.1361877E+00  (-0.1188891E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4587223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.374549      0.000000     -0.708947 electrons x Angstroem
 Tr[quadrupol]     -3251.301491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022780 eV
 added-field ion interaction         16.511056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43035E+00    rms(broyden)= 0.43035E+00
  rms(prec ) = 0.49306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8512
  2.9012  2.9012  1.3883  2.1742  1.7957  1.7957  1.3642  1.3642  1.2411  1.2411
  1.3325  1.3325  1.0324  1.0324  1.1712  1.1712  0.7344  0.7344  0.7826  0.7826
  0.2927  0.2927  0.4275  0.4275  0.6595  0.6595  0.4786  0.4786  0.4308  0.3465
  0.3465  0.0425  0.0280  0.0577  0.0577  0.2145  0.0831  0.1613  0.1613  0.1275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       163.05753968
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438575.21941482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.17026734
  PAW double counting   =     28802.68601487   -28869.29059425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4080.12567424
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.53294964 eV

  energy without entropy =     -640.53294964  energy(sigma->0) =     -640.53294964


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




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


    POTLOK:  cpu time      1.3000: real time      1.3076
    SETDIJ:  cpu time      0.0446: real time      0.0447
     EDDAV:  cpu time    234.7361: real time    236.7425
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      6.5442: real time      6.5947
    MIXING:  cpu time      0.2123: real time      0.2137
    --------------------------------------------
      LOOP:  cpu time    242.8399: real time    244.9059

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.3374696E-01  (-0.4348916E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4527912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.440858      0.000000     -0.834457 electrons x Angstroem
 Tr[quadrupol]     -3253.031318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031560 eV
 added-field ion interaction         19.434120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45160E+00    rms(broyden)= 0.45160E+00
  rms(prec ) = 0.51213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8537
  2.8554  2.8554  1.3939  2.1290  1.8597  1.8597  1.4501  1.4501  1.1994  1.1994
  1.3282  1.3282  1.0648  1.0648  1.1927  1.1927  0.5911  0.5911  0.7646  0.7646
  0.7737  0.7737  0.6314  0.5678  0.5678  0.3905  0.3905  0.4530  0.4530  0.3841
  0.3841  0.0316  0.0046  0.0491  0.0491  0.1593  0.1593  0.2095  0.1259  0.1540
  0.1540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.97182403
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438585.90237263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.15854696
  PAW double counting   =     28806.17003853   -28872.76417849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4072.32197285
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.49920268 eV

  energy without entropy =     -640.49920268  energy(sigma->0) =     -640.49920268


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




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


    POTLOK:  cpu time      1.3004: real time      1.3097
    SETDIJ:  cpu time      0.0469: real time      0.0471
     EDDAV:  cpu time    239.2864: real time    242.3778
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5223: real time      6.5723
    MIXING:  cpu time      0.2149: real time      0.2160
    --------------------------------------------
      LOOP:  cpu time    247.3725: real time    250.5245

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.1225987E-01  (-0.7970576E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4552273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.446741      0.000000     -0.845593 electrons x Angstroem
 Tr[quadrupol]     -3253.757486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032408 eV
 added-field ion interaction         19.693475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45881E+00    rms(broyden)= 0.45881E+00
  rms(prec ) = 0.51860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  2.8792  2.8792  1.5273  2.1730  1.8450  1.8450  1.5606  1.5606  1.2935  1.2935
  1.2598  1.2598  1.1611  1.1611  1.0922  1.0922  0.7535  0.7535  0.8067  0.8067
  0.7288  0.7288  0.6539  0.6539  0.3660  0.3660  0.4501  0.4501  0.4667  0.4667
  0.0410  0.0253  0.0253  0.1216  0.1216  0.2929  0.2929  0.2932  0.0968  0.1296
  0.1935  0.1583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.23033167
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438589.74313539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.13207667
  PAW double counting   =     28801.91533703   -28868.51146309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4068.72352122
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.51146255 eV

  energy without entropy =     -640.51146255  energy(sigma->0) =     -640.51146255


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




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


    POTLOK:  cpu time      1.2974: real time      1.3053
    SETDIJ:  cpu time      0.0372: real time      0.0373
     EDDAV:  cpu time    261.5912: real time    263.8596
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5823: real time      6.6258
    MIXING:  cpu time      0.2206: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time    269.7297: real time    272.0507

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.1507440E-01  (-0.1249544E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4599034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.484698      0.000000     -0.917437 electrons x Angstroem
 Tr[quadrupol]     -3256.174316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038149 eV
 added-field ion interaction         21.366695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48419E+00    rms(broyden)= 0.48419E+00
  rms(prec ) = 0.54161E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9196
  1.8878  2.8740  2.8740  2.3144  2.3144  2.1022  2.1022  1.7301  1.5230  1.5230
  1.1745  1.1745  1.0317  1.0317  1.0455  1.0455  1.0425  1.0425  0.5349  0.5349
  0.8231  0.8231  0.7292  0.7292  0.6912  0.6542  0.6542  0.0343  0.1730  0.1730
  0.0126  0.0633  0.0633  0.3221  0.3221  0.1271  0.1567  0.1567  0.2145  0.4512
  0.4512  0.4281  0.3862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.89781091
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438602.23542568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.07326337
  PAW double counting   =     28794.21546672   -28860.81957680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4057.81683843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.49638815 eV

  energy without entropy =     -640.49638815  energy(sigma->0) =     -640.49638815


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




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


    POTLOK:  cpu time      1.2944: real time      1.3022
    SETDIJ:  cpu time      0.0385: real time      0.0387
     EDDAV:  cpu time    257.8117: real time    260.0516
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5186: real time      6.5651
    MIXING:  cpu time      0.2279: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time    265.8922: real time    268.1883

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4768012E-01  (-0.4336878E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4641963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.585942      0.000000     -1.109072 electrons x Angstroem
 Tr[quadrupol]     -3261.952915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055750 eV
 added-field ion interaction         25.829782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53579E+00    rms(broyden)= 0.53579E+00
  rms(prec ) = 0.58894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9669
  3.5292  3.5292  1.9278  2.5889  2.5889  2.0255  2.0255  1.8341  1.5358  1.5358
  1.1974  1.1974  1.2505  1.2505  1.0204  1.0204  0.7065  0.7065  0.9910  0.8672
  0.8672  0.8355  0.8355  0.6518  0.6518  0.0893  0.0893  0.0292  0.6659  0.5622
  0.5622  0.3614  0.3614  0.0190  0.1252  0.1252  0.1247  0.1551  0.1551  0.2079
  0.4548  0.4548  0.4428  0.3860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.34329635
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438632.52199419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.98038812
  PAW double counting   =     28786.42206182   -28853.04676512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4031.81460678
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.44870802 eV

  energy without entropy =     -640.44870802  energy(sigma->0) =     -640.44870802


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




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


    POTLOK:  cpu time      1.2956: real time      1.3033
    SETDIJ:  cpu time      0.0385: real time      0.0386
     EDDAV:  cpu time    254.7966: real time    257.2600
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5542: real time      6.5996
    MIXING:  cpu time      0.2156: real time      0.2166
    --------------------------------------------
      LOOP:  cpu time    262.9016: real time    265.4193

 eigenvalue-minimisations  :  5036
 total energy-change (2. order) :-0.3573994E-01  (-0.1165805E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4720536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.718025      0.000000     -1.359080 electrons x Angstroem
 Tr[quadrupol]     -3271.149818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083717 eV
 added-field ion interaction         31.652351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61654E+00    rms(broyden)= 0.61654E+00
  rms(prec ) = 0.66433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9766
  3.5013  3.5013  2.5067  2.5067  0.9595  1.9740  1.9740  1.3498  1.3498  1.5999
  1.3923  1.3923  1.2004  1.2004  0.8978  0.8978  0.2608  0.2608  0.5371  0.5371
  0.8417  0.8417  0.8484  0.8484  0.7993  0.0178  0.0086  0.5596  0.5596  0.6145
  0.6145  0.0871  0.1867  0.1867  0.5657  0.3919  0.3919  0.4187  0.3307  0.1498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.13789745
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438680.63223365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86484086
  PAW double counting   =     28776.56216352   -28843.23067582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3989.37535210
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.48444797 eV

  energy without entropy =     -640.48444797  energy(sigma->0) =     -640.48444797


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




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


    POTLOK:  cpu time      1.3125: real time      1.3200
    SETDIJ:  cpu time      0.0300: real time      0.0302
     EDDAV:  cpu time    261.3191: real time    263.5471
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5369: real time      6.5822
    MIXING:  cpu time      0.2029: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    269.4024: real time    271.6847

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.4823999E+00  (-0.8245148E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4483280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.315153      0.000000     -0.596523 electrons x Angstroem
 Tr[quadrupol]     -3255.506722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016128 eV
 added-field ion interaction         13.892748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45553E+00    rms(broyden)= 0.45553E+00
  rms(prec ) = 0.51512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9721
  3.3874  3.3874  2.5166  2.5166  1.0761  1.9701  1.9701  1.3214  1.3214  1.5667
  1.4134  1.4134  1.2833  1.2833  0.3135  0.3135  0.8240  0.8240  1.0176  0.5735
  0.5735  0.9079  0.7639  0.7639  0.8107  0.7081  0.7081  0.7175  0.5079  0.5079
  0.0379  0.0090  0.1717  0.1717  0.0850  0.1367  0.3109  0.3109  0.3354  0.5120
  0.5120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       160.44588432
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438603.79327351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31824595
  PAW double counting   =     28853.08527942   -28919.78439266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4049.42750317
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.96684787 eV

  energy without entropy =     -640.96684787  energy(sigma->0) =     -640.96684787


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




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


    POTLOK:  cpu time      1.3003: real time      1.3079
    SETDIJ:  cpu time      0.0599: real time      0.0601
     EDDAV:  cpu time    230.3178: real time    232.2798
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5852: real time      6.6288
    MIXING:  cpu time      0.2170: real time      0.2182
    --------------------------------------------
      LOOP:  cpu time    238.4813: real time    240.4958

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) : 0.9411024E-01  (-0.3141558E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4471747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.551414      0.000000     -1.043717 electrons x Angstroem
 Tr[quadrupol]     -3269.988598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.049373 eV
 added-field ion interaction         24.307698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54350E+00    rms(broyden)= 0.54350E+00
  rms(prec ) = 0.59582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  3.2208  3.2208  2.6500  2.6500  2.1687  2.1687  1.0996  1.3887  1.3887  1.6086
  1.4405  1.4405  1.3000  1.3000  0.9018  0.9018  0.7663  0.7663  1.0161  0.2760
  0.2760  0.8751  0.7044  0.7044  0.5234  0.5234  0.0328  0.0107  0.8137  0.7131
  0.7131  0.0933  0.1653  0.1653  0.1516  0.5762  0.5762  0.3830  0.3830  0.5155
  0.5155  0.3459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       170.82758903
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438681.01707804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.20368278
  PAW double counting   =     28849.73007394   -28916.49101839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3982.31489872
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.87273763 eV

  energy without entropy =     -640.87273763  energy(sigma->0) =     -640.87273763


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




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


    POTLOK:  cpu time      1.2933: real time      1.3006
    SETDIJ:  cpu time      0.0358: real time      0.0362
     EDDAV:  cpu time    251.3938: real time    253.5689
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      6.5560: real time      6.6034
    MIXING:  cpu time      0.2120: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time    259.4923: real time    261.7237

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) :-0.9086889E-01  (-0.2726633E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4532023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.730725      0.000000     -1.383117 electrons x Angstroem
 Tr[quadrupol]     -3281.712108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086705 eV
 added-field ion interaction         32.212171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64286E+00    rms(broyden)= 0.64286E+00
  rms(prec ) = 0.68920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9894
  3.2361  3.2361  1.4035  2.5330  2.5330  2.1511  2.1511  1.4846  1.4846  1.6271
  1.4240  1.4240  1.2783  1.2783  0.3723  0.3723  0.7220  0.7220  0.8930  0.8930
  1.0389  0.7578  0.7578  0.9073  0.9073  0.5326  0.5326  0.0315  0.0103  0.7060
  0.7060  0.6621  0.6621  0.0802  0.0802  0.1427  0.2023  0.3425  0.3425  0.6219
  0.5000  0.5000  0.3004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.69473032
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438743.21951701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.07469245
  PAW double counting   =     28832.02868471   -28898.79676286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3927.93434590
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.96360652 eV

  energy without entropy =     -640.96360652  energy(sigma->0) =     -640.96360652


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




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


    POTLOK:  cpu time      1.2953: real time      1.3048
    SETDIJ:  cpu time      0.0342: real time      0.0344
     EDDAV:  cpu time    249.6546: real time    251.8059
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5439: real time      6.5902
    MIXING:  cpu time      0.2203: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time    257.7489: real time    259.9575

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) : 0.9078001E-02  (-0.8962683E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4569957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.838442      0.000000     -1.587005 electrons x Angstroem
 Tr[quadrupol]     -3287.867900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114152 eV
 added-field ion interaction         36.960630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68970E+00    rms(broyden)= 0.68970E+00
  rms(prec ) = 0.73383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9855
  3.2146  3.2146  2.5314  2.5314  1.1929  2.1653  2.1653  1.6233  1.6233  1.6391
  1.3683  1.3683  1.0006  1.0006  1.3170  1.3170  0.4100  0.4100  0.8944  0.8944
  0.5339  0.5339  1.0445  0.9775  0.6468  0.6468  0.0222  0.0095  0.0347  0.0876
  0.1530  0.1530  0.8243  0.3441  0.3441  0.6668  0.6668  0.3422  0.6731  0.6731
  0.4799  0.4799  0.5705  0.5705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.41574221
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438773.95331345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.02396068
  PAW double counting   =     28825.09745411   -28891.86458954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3901.86269431
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.95452852 eV

  energy without entropy =     -640.95452852  energy(sigma->0) =     -640.95452852


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




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


    POTLOK:  cpu time      1.2956: real time      1.3079
    SETDIJ:  cpu time      0.0378: real time      0.0380
     EDDAV:  cpu time    255.4317: real time    257.6641
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5647: real time      6.6239
    MIXING:  cpu time      0.2144: real time      0.2166
    --------------------------------------------
      LOOP:  cpu time    263.5456: real time    265.8517

 eigenvalue-minimisations  :  4964
 total energy-change (2. order) :-0.2289065E-01  (-0.2292595E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4590841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.898100      0.000000     -1.699926 electrons x Angstroem
 Tr[quadrupol]     -3291.605334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130974 eV
 added-field ion interaction         39.590490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71731E+00    rms(broyden)= 0.71731E+00
  rms(prec ) = 0.76027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0102
  2.7882  2.4974  2.4974  2.1402  2.1402  1.7089  1.7089  2.1631  0.7293  1.7293
  1.3414  1.3414  1.4340  1.3678  1.3678  0.3455  0.3455  0.8502  0.8502  0.5429
  0.5429  1.0895  0.0092  0.0269  0.1174  0.1751  0.2452  0.2452  0.6565  0.6565
  0.9617  0.9152  0.7166  0.7166  0.7258  0.7258  0.3774  0.4961  0.4961  0.6238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       186.02878028
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438792.40674959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.98201069
  PAW double counting   =     28822.05417604   -28888.82377608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3886.00077228
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.97741917 eV

  energy without entropy =     -640.97741917  energy(sigma->0) =     -640.97741917


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




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


    POTLOK:  cpu time      1.2982: real time      1.3088
    SETDIJ:  cpu time      0.0488: real time      0.0490
     EDDAV:  cpu time    260.9715: real time    263.2401
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5739: real time      6.6178
    MIXING:  cpu time      0.2080: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time    269.1018: real time    271.4260

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.3468275E+00  (-0.3214068E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4410838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.298965      0.000000     -2.458684 electrons x Angstroem
 Tr[quadrupol]     -3308.108717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273988 eV
 added-field ion interaction         57.261613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79372E+00    rms(broyden)= 0.79372E+00
  rms(prec ) = 0.83387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0133
  2.8172  2.4642  2.4642  2.2087  2.2087  1.8538  1.8538  2.1576  0.7292  1.7284
  1.4533  1.4533  1.3169  1.3169  1.2072  1.2072  0.8589  0.8589  0.3136  0.3136
  0.5451  0.5451  0.8944  0.8944  1.0103  0.0375  0.8937  0.0272  0.1123  0.1805
  0.2563  0.2563  0.6298  0.6298  0.6824  0.6824  0.4856  0.4856  0.6451  0.3673
  0.4976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.55688983
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438868.81146596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89870633
  PAW double counting   =     28867.85761251   -28934.60213751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3826.71910863
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.63059166 eV

  energy without entropy =     -640.63059166  energy(sigma->0) =     -640.63059166


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




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


    POTLOK:  cpu time      1.2997: real time      1.3075
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    239.0916: real time    241.1203
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6231: real time      6.6710
    MIXING:  cpu time      0.2107: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time    247.2567: real time    249.3422

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.2015050E+00  (-0.2048434E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4287639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377090      0.000000     -2.606558 electrons x Angstroem
 Tr[quadrupol]     -3313.762568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307936 eV
 added-field ion interaction         60.705541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87463E+00    rms(broyden)= 0.87463E+00
  rms(prec ) = 0.91727E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0033
  2.7935  2.5365  2.5365  2.2291  2.2291  2.1688  1.8381  1.8381  0.8270  1.7273
  1.5373  1.5373  1.3138  1.3138  1.1526  1.1526  0.3585  0.3585  0.8593  0.8593
  0.5670  0.5670  0.8993  0.8993  0.0329  0.0269  0.1016  0.1016  0.2613  0.2613
  0.2096  0.9775  0.6340  0.6340  0.8201  0.8201  0.4876  0.4876  0.6502  0.6502
  0.5050  0.3764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.96686915
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438896.70122430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89894439
  PAW double counting   =     28871.26714825   -28938.03501002
  entropy T*S    EENTRO =        -0.00410671
  eigenvalues    EBANDS =     -3802.41362921
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.83209667 eV

  energy without entropy =     -640.82798995  energy(sigma->0) =     -640.83004331


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




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


    POTLOK:  cpu time      1.3024: real time      1.3104
    SETDIJ:  cpu time      0.0295: real time      0.0296
     EDDAV:  cpu time    238.2668: real time    240.6592
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5147: real time      6.5591
    MIXING:  cpu time      0.2169: real time      0.2188
    --------------------------------------------
      LOOP:  cpu time    246.3321: real time    248.7789

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.9681224E-01  (-0.5456554E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4526126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.213046      0.000000     -2.296056 electrons x Angstroem
 Tr[quadrupol]     -3305.801758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238941 eV
 added-field ion interaction         53.474092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79242E+00    rms(broyden)= 0.79242E+00
  rms(prec ) = 0.83245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9962
  2.7669  2.5389  2.5389  2.2249  2.2249  2.1620  1.8431  1.8431  0.8957  1.7262
  1.5644  1.5644  1.2997  1.2997  1.1694  1.1694  0.8579  0.8579  0.9398  0.9398
  0.5654  0.5654  0.3549  0.3549  1.0074  0.8844  0.8844  0.0265  0.0272  0.6163
  0.6163  0.1432  0.1432  0.1114  0.2586  0.2586  0.5189  0.5189  0.6462  0.6462
  0.3755  0.3755  0.5081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.80441478
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438854.06553243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91508352
  PAW double counting   =     28865.60785906   -28932.36910312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3837.81691801
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.73528443 eV

  energy without entropy =     -640.73528443  energy(sigma->0) =     -640.73528443


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




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


    POTLOK:  cpu time      1.3007: real time      1.3101
    SETDIJ:  cpu time      0.0293: real time      0.0294
     EDDAV:  cpu time    239.9867: real time    242.0593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5932: real time      6.6436
    MIXING:  cpu time      0.2167: real time      0.2183
    --------------------------------------------
      LOOP:  cpu time    248.1284: real time    250.2624

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) :-0.8389211E-01  (-0.2428281E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4547370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300281      0.000000     -2.461175 electrons x Angstroem
 Tr[quadrupol]     -3310.881392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274543 eV
 added-field ion interaction         57.319642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81826E+00    rms(broyden)= 0.81826E+00
  rms(prec ) = 0.85761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9982
  2.8629  2.5568  2.5568  2.2382  2.2382  2.1386  1.8105  1.8105  0.8490  1.7264
  1.3960  1.3960  1.4578  1.4578  1.3559  1.3559  0.8842  0.8842  1.0000  1.0000
  0.8782  0.8782  0.3091  0.3091  0.5364  0.5364  0.8782  0.6220  0.6220  0.0315
  0.6137  0.6137  0.0281  0.2501  0.2501  0.1103  0.1324  0.2165  0.6580  0.6580
  0.4572  0.4572  0.5261  0.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.61436322
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438878.25554724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.88708474
  PAW double counting   =     28868.82367459   -28935.61039841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3817.46726522
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.81917654 eV

  energy without entropy =     -640.81917654  energy(sigma->0) =     -640.81917654


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      1.2981: real time      1.3066
    SETDIJ:  cpu time      0.0327: real time      0.0328
     EDDAV:  cpu time    253.8547: real time    256.1097
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6977: real time      6.7422
    MIXING:  cpu time      0.2117: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time    262.0962: real time    264.4054

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.1328501E+00  (-0.3887754E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4549013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349796      0.000000     -2.554897 electrons x Angstroem
 Tr[quadrupol]     -3314.667875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295851 eV
 added-field ion interaction         59.502383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86162E+00    rms(broyden)= 0.86162E+00
  rms(prec ) = 0.90146E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0207
  3.0043  0.7458  2.3315  2.2535  2.2535  1.9362  1.9362  1.7498  1.7498  1.7134
  1.7134  1.6303  1.6303  1.3338  0.9687  0.9687  1.1292  1.1292  0.8988  0.8988
  0.3558  0.3558  0.0058  0.0285  0.1002  0.1002  0.8366  0.8366  0.1630  0.6523
  0.6523  0.3694  0.3694  0.3780  0.6045  0.6045  0.6463  0.6463  0.5219  0.6244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.77579667
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438895.94310089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.83732340
  PAW double counting   =     28868.94243414   -28935.74750753
  entropy T*S    EENTRO =        -0.00240462
  eigenvalues    EBANDS =     -3802.00347956
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.95202662 eV

  energy without entropy =     -640.94962200  energy(sigma->0) =     -640.95082431


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      1.2791: real time      1.3084
    SETDIJ:  cpu time      0.0301: real time      0.0302
     EDDAV:  cpu time    257.1392: real time    259.3858
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6180: real time      6.6616
    MIXING:  cpu time      0.2075: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time    265.2756: real time    267.5964

 eigenvalue-minimisations  :  5164
 total energy-change (2. order) :-0.3313133E+01  (-0.1068391E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.1386716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.602155      0.000000     -3.032563 electrons x Angstroem
 Tr[quadrupol]     -3330.646642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.416817 eV
 added-field ion interaction         70.626992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17296E+01    rms(broyden)= 0.17296E+01
  rms(prec ) = 0.19648E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0044
  3.1170  2.3141  2.3141  2.0755  2.0755  2.2086  0.7833  1.7203  1.7203  1.8085
  1.6572  1.5599  1.5599  1.3206  0.9761  0.9761  1.1299  1.1299  0.8937  0.8937
  0.7122  0.7122  0.3758  0.3758  0.0158  0.0158  0.0348  0.0959  0.0959  0.8205
  0.8205  0.1823  0.3630  0.3630  0.3761  0.5750  0.5750  0.6443  0.6443  0.5733
  0.5733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.77943923
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438975.71755174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70998421
  PAW double counting   =     28856.53477814   -28923.33937913
  entropy T*S    EENTRO =        -0.00169435
  eigenvalues    EBANDS =     -3736.41964759
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.26515945 eV

  energy without entropy =     -644.26346510  energy(sigma->0) =     -644.26431228


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      1.2979: real time      1.3055
    SETDIJ:  cpu time      0.0312: real time      0.0313
     EDDAV:  cpu time    234.0345: real time    236.0358
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      6.5691: real time      6.6124
    MIXING:  cpu time      0.2120: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time    242.1469: real time    244.2006

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.1228906E+01  (-0.1543105E+00)
 number of electron     320.0000000 magnetization 
 augmentation part        9.2554563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.544043      0.000000     -2.922567 electrons x Angstroem
 Tr[quadrupol]     -3327.585644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.387128 eV
 added-field ion interaction         68.065251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14470E+01    rms(broyden)= 0.14470E+01
  rms(prec ) = 0.15955E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9905
  3.3046  0.8333  2.3391  2.3391  2.1289  2.1289  2.1727  1.6928  1.6928  1.8701
  1.6286  1.5937  1.5937  1.3002  0.9820  0.9820  1.1104  1.1104  0.9038  0.9038
  0.6791  0.6791  0.0934  0.0934  0.0150  0.0092  0.0347  0.0502  0.2779  0.2779
  0.4599  0.4599  0.7808  0.7808  0.5824  0.5824  0.6584  0.6584  0.5900  0.5900
  0.3496  0.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.24738732
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438959.48630741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71595467
  PAW double counting   =     28855.27438312   -28922.07180041
  entropy T*S    EENTRO =        -0.00523177
  eigenvalues    EBANDS =     -3748.89955032
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.03625303 eV

  energy without entropy =     -643.03102126  energy(sigma->0) =     -643.03363714


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      1.2995: real time      1.3068
    SETDIJ:  cpu time      0.0281: real time      0.0281
     EDDAV:  cpu time    259.4824: real time    261.6769
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5796: real time      6.6276
    MIXING:  cpu time      0.2202: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time    267.6113: real time    269.8625

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) :-0.4175192E-02  (-0.3911965E-03)
 number of electron     320.0000000 magnetization 
 augmentation part        9.2556134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.546432      0.000000     -2.927090 electrons x Angstroem
 Tr[quadrupol]     -3327.604034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.388327 eV
 added-field ion interaction         68.170579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14464E+01    rms(broyden)= 0.14464E+01
  rms(prec ) = 0.15951E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9747
  3.2641  2.3488  2.3488  2.1513  2.1513  0.8467  2.1373  1.9224  1.6722  1.6722
  1.6629  1.6150  1.6150  1.2717  0.9998  0.9998  1.1118  1.1118  0.8820  0.8820
  0.1104  0.6775  0.6775  0.2305  0.2305  0.0433  0.0433  0.0099  0.0430  0.1776
  0.1776  0.8121  0.7066  0.7066  0.4935  0.4935  0.2901  0.5712  0.5712  0.6872
  0.3817  0.5157  0.5927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.35151620
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438959.37995679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71689170
  PAW double counting   =     28855.24513585   -28922.04267372
  entropy T*S    EENTRO =        -0.00526934
  eigenvalues    EBANDS =     -3749.11498390
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.04042822 eV

  energy without entropy =     -643.03515888  energy(sigma->0) =     -643.03779355


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.2977: real time      1.3060
    SETDIJ:  cpu time      0.0295: real time      0.0296
     EDDAV:  cpu time    248.9842: real time    251.1483
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6183: real time      6.6680
    MIXING:  cpu time      0.2180: real time      0.2195
    --------------------------------------------
      LOOP:  cpu time    257.1492: real time    259.3729

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.3061492E+00  (-0.2089224E-02)
 number of electron     320.0000000 magnetization 
 augmentation part        9.2866372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.524798      0.000000     -2.886141 electrons x Angstroem
 Tr[quadrupol]     -3327.017510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377538 eV
 added-field ion interaction         67.216908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13990E+01    rms(broyden)= 0.13990E+01
  rms(prec ) = 0.15253E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9624
  3.2524  0.9048  2.3517  2.3517  2.1537  2.1537  2.1369  1.9230  1.6769  1.6769
  1.6647  1.6210  1.6210  1.2738  1.0104  1.0104  1.0813  1.0813  0.9256  0.9256
  0.1211  0.1211  0.2895  0.2895  0.0097  0.0543  0.0543  0.0925  0.0925  0.6469
  0.6469  0.7285  0.7285  0.5390  0.5390  0.7213  0.7213  0.5498  0.5498  0.5833
  0.5833  0.2985  0.2985  0.2898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       213.40863363
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438955.79561684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71055605
  PAW double counting   =     28854.07610793   -28920.87254908
  entropy T*S    EENTRO =        -0.00384441
  eigenvalues    EBANDS =     -3751.44647806
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.73427899 eV

  energy without entropy =     -642.73043459  energy(sigma->0) =     -642.73235679


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.2970: real time      1.3063
    SETDIJ:  cpu time      0.0339: real time      0.0340
     EDDAV:  cpu time    224.7266: real time    226.7343
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6003: real time      6.6468
    MIXING:  cpu time      0.2123: real time      0.2135
    --------------------------------------------
      LOOP:  cpu time    232.8716: real time    234.9364

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.1664671E+00  (-0.9568131E-03)
 number of electron     320.0000000 magnetization 
 augmentation part        9.2629560 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.537990      0.000000     -2.911112 electrons x Angstroem
 Tr[quadrupol]     -3327.388667

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.384099 eV
 added-field ion interaction         67.798451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14367E+01    rms(broyden)= 0.14367E+01
  rms(prec ) = 0.15813E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9541
  2.6954  2.4206  2.4206  2.2691  2.2691  2.0469  2.0158  0.6915  1.6309  1.6309
  1.2712  1.2712  1.3810  1.3810  0.2601  1.1833  1.0315  1.0315  0.7003  0.7003
  0.2729  0.2729  0.0268  0.0784  0.0784  0.0163  0.0163  0.8391  0.8391  0.1480
  0.6765  0.6765  0.6875  0.2869  0.5183  0.5183  0.5618  0.5388  0.4039  0.4039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       213.98361636
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438957.60298354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70951274
  PAW double counting   =     28853.61633710   -28920.41289087
  entropy T*S    EENTRO =        -0.00638549
  eigenvalues    EBANDS =     -3750.37686422
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.90074614 eV

  energy without entropy =     -642.89436065  energy(sigma->0) =     -642.89755339


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.2966: real time      1.3081
    SETDIJ:  cpu time      0.0290: real time      0.0291
     EDDAV:  cpu time    255.7113: real time    257.9570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6306: real time      6.6743
    MIXING:  cpu time      0.2050: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time    263.8740: real time    266.1760

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.9714619E+00  (-0.3502276E-01)
 number of electron     320.0000000 magnetization 
 augmentation part        9.3035196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.483306      0.000000     -2.807605 electrons x Angstroem
 Tr[quadrupol]     -3322.576053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357271 eV
 added-field ion interaction         65.387826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13473E+01    rms(broyden)= 0.13473E+01
  rms(prec ) = 0.14581E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9422
  2.7370  2.3868  2.3868  2.2617  2.2617  2.0477  2.0477  1.6477  1.6477  0.5961
  1.2765  1.2765  1.4027  1.4027  0.2575  1.1812  0.3130  0.3130  0.9824  0.9824
  0.7083  0.7083  0.9394  0.0582  0.0709  0.0709  0.0130  0.0240  0.1317  0.6755
  0.6755  0.7635  0.7635  0.3061  0.3368  0.3368  0.5664  0.5664  0.6134  0.4276
  0.4654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       211.59981979
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438933.84949601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74041651
  PAW double counting   =     28846.19672652   -28912.95311594
  entropy T*S    EENTRO =        -0.00146998
  eigenvalues    EBANDS =     -3770.85107686
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.92928419 eV

  energy without entropy =     -641.92781421  energy(sigma->0) =     -641.92854920


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.2984: real time      1.3062
    SETDIJ:  cpu time      0.0300: real time      0.0300
     EDDAV:  cpu time    223.3274: real time    225.3225
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      6.6000: real time      6.6457
    MIXING:  cpu time      0.2135: real time      0.2150
    --------------------------------------------
      LOOP:  cpu time    231.4712: real time    233.5213

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.8749910E-01  (-0.1016352E-02)
 number of electron     320.0000000 magnetization 
 augmentation part        9.3041622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.480701      0.000000     -2.802673 electrons x Angstroem
 Tr[quadrupol]     -3322.145503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.356017 eV
 added-field ion interaction         65.272971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13360E+01    rms(broyden)= 0.13360E+01
  rms(prec ) = 0.14463E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9223
  2.7411  2.3986  2.3986  2.2751  2.2751  2.1608  1.8421  1.6120  1.6120  1.4812
  1.4812  1.2764  1.2764  0.5918  1.0632  1.0278  1.0278  0.7493  0.7493  0.9640
  0.1839  0.1074  0.2091  0.2091  0.2288  0.2288  0.0056  0.0270  0.0270  0.0845
  0.6730  0.6730  0.7667  0.7667  0.3061  0.3433  0.3433  0.4026  0.5393  0.5393
  0.5639  0.5025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       211.48621835
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438931.27019311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74329310
  PAW double counting   =     28846.13559899   -28912.89023216
  entropy T*S    EENTRO =        -0.00185377
  eigenvalues    EBANDS =     -3773.23352827
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.84178509 eV

  energy without entropy =     -641.83993132  energy(sigma->0) =     -641.84085821


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.3021: real time      1.3095
    SETDIJ:  cpu time      0.0407: real time      0.0408
     EDDAV:  cpu time    247.7949: real time    249.9275
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6337: real time      6.6824
    MIXING:  cpu time      0.2196: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time    255.9918: real time    258.1819

 eigenvalue-minimisations  :  4828
 total energy-change (2. order) : 0.5313575E+00  (-0.9847323E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3896231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435874      0.000000     -2.717825 electrons x Angstroem
 Tr[quadrupol]     -3319.111919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.334787 eV
 added-field ion interaction         63.296896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10452E+01    rms(broyden)= 0.10452E+01
  rms(prec ) = 0.11115E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9251
  2.7711  2.4229  2.4229  2.1942  2.1942  2.1643  1.9112  1.7583  1.7583  0.5762
  1.2133  1.2133  1.4245  1.4245  1.3105  0.7641  0.7641  0.9889  0.9889  0.8767
  0.8767  0.2959  0.2959  0.1298  0.1171  0.1171  0.6626  0.6626  0.0115  0.0356
  0.1659  0.1659  0.1241  0.7785  0.3909  0.3909  0.2888  0.5232  0.5232  0.3952
  0.5786  0.5786  0.5272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.53137341
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438913.60537269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74429231
  PAW double counting   =     28846.33797864   -28913.08663950
  entropy T*S    EENTRO =        -0.00671946
  eigenvalues    EBANDS =     -3788.41425202
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.31042754 eV

  energy without entropy =     -641.30370808  energy(sigma->0) =     -641.30706781


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.3045: real time      1.3127
    SETDIJ:  cpu time      0.0261: real time      0.0263
     EDDAV:  cpu time    234.9477: real time    236.9767
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6061: real time      6.6523
    MIXING:  cpu time      0.2185: real time      0.2195
    --------------------------------------------
      LOOP:  cpu time    243.1034: real time    245.1880

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1352446E+00  (-0.6718706E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4781316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.295152      0.000000     -2.451466 electrons x Angstroem
 Tr[quadrupol]     -3313.993078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272381 eV
 added-field ion interaction         57.093523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85661E+00    rms(broyden)= 0.85661E+00
  rms(prec ) = 0.89525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9320
  2.7741  2.4330  2.4330  2.1750  2.1750  2.1481  2.0107  1.7393  1.7393  0.5999
  1.2427  1.2427  1.3864  1.3235  1.3235  1.3098  0.7789  0.7789  0.9694  0.9694
  0.2915  0.2915  0.1261  0.1142  0.1142  0.8537  0.8537  0.0117  0.0334  0.1638
  0.1638  0.1226  0.6622  0.6622  0.3859  0.3859  0.2906  0.6593  0.6593  0.3925
  0.6250  0.5412  0.5412  0.5086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.39040536
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438883.86510576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70950772
  PAW double counting   =     28839.66453481   -28906.41699824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3811.84643862
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.17518295 eV

  energy without entropy =     -641.17518295  energy(sigma->0) =     -641.17518295


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.3002: real time      1.3080
    SETDIJ:  cpu time      0.0317: real time      0.0318
     EDDAV:  cpu time    241.7438: real time    243.8393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5825: real time      6.6390
    MIXING:  cpu time      0.1981: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time    249.8575: real time    252.0183

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.3275671E-01  (-0.2348425E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4767230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.225021      0.000000     -2.318723 electrons x Angstroem
 Tr[quadrupol]     -3310.076135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243682 eV
 added-field ion interaction         54.001992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83484E+00    rms(broyden)= 0.83484E+00
  rms(prec ) = 0.87409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9437
  2.5328  2.4675  2.4675  2.0951  2.0951  2.0908  1.8888  1.7672  1.3200  1.3200
  1.5020  1.1960  1.1960  1.3521  0.3151  1.1010  1.1010  0.1359  0.7179  0.7179
  0.0413  0.0307  0.0307  0.0129  0.1602  0.1602  0.2487  0.2487  0.8372  0.8372
  0.3586  0.5384  0.5384  0.5719  0.5719  0.4823  0.6658  0.6658  0.6844  0.6844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.32757456
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438863.27221047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71508310
  PAW double counting   =     28840.10410186   -28906.84920383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3829.35668322
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.14242624 eV

  energy without entropy =     -641.14242624  energy(sigma->0) =     -641.14242624


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.2991: real time      1.3071
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    240.2064: real time    242.3308
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5597: real time      6.6034
    MIXING:  cpu time      0.2054: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time    248.3008: real time    250.4783

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.1259558E+02  (-0.7173714E-01)
 number of electron     320.0000000 magnetization 
 augmentation part        8.6853968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.041829      0.000000     -3.864779 electrons x Angstroem
 Tr[quadrupol]     -3323.397868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.676978 eV
 added-field ion interaction         90.008926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28197E+01    rms(broyden)= 0.28197E+01
  rms(prec ) = 0.33272E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9212
  2.5328  2.4205  2.4205  2.1131  2.1131  2.0848  1.8871  1.7631  1.3417  1.3417
  1.4868  0.3751  1.3522  1.1703  1.1703  1.1066  1.1066  0.1219  0.1219  0.7119
  0.7119  0.0265  0.0247  0.0247  0.0128  0.1578  0.1578  0.2474  0.2474  0.8209
  0.8209  0.3574  0.5448  0.5448  0.5657  0.5657  0.4842  0.6611  0.6611  0.6942
  0.6942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.90121175
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438939.98484120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.40934864
  PAW double counting   =     28943.16477196   -29009.84758324
  entropy T*S    EENTRO =        -0.00314489
  eigenvalues    EBANDS =     -3801.56667694
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -653.73800214 eV

  energy without entropy =     -653.73485725  energy(sigma->0) =     -653.73642970


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.2971: real time      1.3046
    SETDIJ:  cpu time      0.0390: real time      0.0391
     EDDAV:  cpu time    238.7806: real time    240.8323
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6060: real time      6.6522
    MIXING:  cpu time      0.2083: real time      0.2095
    --------------------------------------------
      LOOP:  cpu time    246.9324: real time    249.0392

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) :-0.7730049E+01  (-0.5290715E+00)
 number of electron     320.0000000 magnetization 
 augmentation part        8.5154169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.154064      0.000000     -4.077216 electrons x Angstroem
 Tr[quadrupol]     -3328.583264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.753448 eV
 added-field ion interaction         94.956500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30830E+01    rms(broyden)= 0.30830E+01
  rms(prec ) = 0.37392E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9114
  2.5311  2.4489  2.4489  2.0801  2.0801  2.0851  1.8863  1.8044  1.3468  1.3468
  1.5536  1.3813  1.1640  1.1640  1.1024  1.1024  0.2619  0.2619  0.7342  0.7342
  0.8745  0.8745  0.7206  0.7206  0.5964  0.5964  0.6454  0.6454  0.5672  0.5672
  0.3577  0.3577  0.3991  0.3507  0.0788  0.0788  0.1176  0.1176  0.0244  0.0293
  0.0293  0.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       240.77231695
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438967.19857087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.41703372
  PAW double counting   =     28945.03314034   -29011.72330151
  entropy T*S    EENTRO =        -0.00547657
  eigenvalues    EBANDS =     -3786.95210470
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -661.46805086 eV

  energy without entropy =     -661.46257429  energy(sigma->0) =     -661.46531258


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.2829: real time      1.2910
    SETDIJ:  cpu time      0.0336: real time      0.0337
     EDDAV:  cpu time    262.7606: real time    264.9988
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5986: real time      6.6524
    MIXING:  cpu time      0.2131: real time      0.2150
    --------------------------------------------
      LOOP:  cpu time    270.8897: real time    273.1917

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) :-0.5140598E+02  (-0.2860703E+01)
 number of electron     319.9999999 magnetization 
 augmentation part        7.2246902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.598972      0.000000     -4.919340 electrons x Angstroem
 Tr[quadrupol]     -3352.977767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.096830 eV
 added-field ion interaction        114.569169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46116E+01    rms(broyden)= 0.46116E+01
  rms(prec ) = 0.67841E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  2.5520  2.4448  2.4448  2.0770  2.0770  2.0737  1.9022  1.8008  1.3722  1.3722
  1.6008  1.3740  1.1106  1.1106  1.1015  1.1015  0.2797  0.2542  0.7351  0.7351
  0.8797  0.8797  0.7236  0.7236  0.5983  0.5983  0.6239  0.6239  0.5831  0.5831
  0.3657  0.3657  0.3991  0.3481  0.0817  0.0817  0.1182  0.1182  0.0239  0.0055
  0.0268  0.0268  0.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.04160324
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439091.51815538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31571714
  PAW double counting   =     28948.52722110   -29015.28372995
  entropy T*S    EENTRO =        -0.00825842
  eigenvalues    EBANDS =     -3733.13734382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.87403431 eV

  energy without entropy =     -712.86577589  energy(sigma->0) =     -712.86990510


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.2841: real time      1.2931
    SETDIJ:  cpu time      0.0306: real time      0.0308
     EDDAV:  cpu time    255.6639: real time    257.8749
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6345: real time      6.6791
    MIXING:  cpu time      0.2240: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    263.8384: real time    266.1042

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) : 0.1786643E+01  (-0.1159088E+00)
 number of electron     319.9999999 magnetization 
 augmentation part        7.2255169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.587010      0.000000     -4.896698 electrons x Angstroem
 Tr[quadrupol]     -3352.472416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.086756 eV
 added-field ion interaction        114.041842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46201E+01    rms(broyden)= 0.46201E+01
  rms(prec ) = 0.68019E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8710
  2.5512  2.4231  2.4231  2.1043  2.0832  2.0832  1.8954  1.7760  1.3833  1.3833
  1.6040  1.3603  1.0980  1.0980  1.1010  1.1010  0.3096  0.7345  0.7345  0.9000
  0.9000  0.2223  0.7285  0.7285  0.6082  0.6082  0.6424  0.6424  0.5464  0.5464
  0.3683  0.3683  0.3966  0.3481  0.1248  0.1248  0.0751  0.0751  0.0283  0.0105
  0.0303  0.0303  0.0112  0.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       259.52434967
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439088.72765916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31271217
  PAW double counting   =     28948.55423012   -29015.31057650
  entropy T*S    EENTRO =        -0.01099436
  eigenvalues    EBANDS =     -3733.61836547
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.08739175 eV

  energy without entropy =     -711.07639739  energy(sigma->0) =     -711.08189457


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.2860: real time      1.2935
    SETDIJ:  cpu time      0.0312: real time      0.0313
     EDDAV:  cpu time    304.2068: real time    307.0794
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      6.6286: real time      6.6755
    MIXING:  cpu time      0.2127: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time    312.3675: real time    315.2958

 eigenvalue-minimisations  :  6280
 total energy-change (2. order) :-0.4972491E+00  (-0.2654589E-01)
 number of electron     319.9999999 magnetization 
 augmentation part        7.1978558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.588519      0.000000     -4.899554 electrons x Angstroem
 Tr[quadrupol]     -3352.592122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.088024 eV
 added-field ion interaction        114.108359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46445E+01    rms(broyden)= 0.46445E+01
  rms(prec ) = 0.68669E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8726
  2.5016  2.3955  2.3955  2.2162  2.0346  2.0346  1.8877  1.8138  1.6180  1.2939
  1.2939  1.2266  1.0119  1.0119  1.0743  0.7052  0.7052  0.8265  0.8265  0.2022
  0.7391  0.7391  0.6356  0.5487  0.5487  0.5444  0.5444  0.2770  0.2770  0.3560
  0.2344  0.1235  0.0554  0.0554  0.0723  0.0237  0.0156  0.0156  0.0173  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       259.58959851
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439089.70371793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31198434
  PAW double counting   =     28948.58944537   -29015.34583764
  entropy T*S    EENTRO =        -0.01144275
  eigenvalues    EBANDS =     -3733.20358248
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.58464081 eV

  energy without entropy =     -711.57319805  energy(sigma->0) =     -711.57891943


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.3114: real time      1.3209
    SETDIJ:  cpu time      0.0349: real time      0.0350
     EDDAV:  cpu time    276.8683: real time    279.3654
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5816: real time      6.6279
    MIXING:  cpu time      0.2037: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    285.0012: real time    287.5554

 eigenvalue-minimisations  :  5628
 total energy-change (2. order) : 0.7184327E+02  (-0.1672119E+03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4502167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.211332      0.000000      0.400010 electrons x Angstroem
 Tr[quadrupol]     -3225.738429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007252 eV
 added-field ion interaction         -9.316057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29127E+00    rms(broyden)= 0.29117E+00
  rms(prec ) = 0.36850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8669
  2.5325  2.3927  2.3927  2.2021  2.0388  2.0388  1.8838  1.8105  1.6193  1.3330
  1.3330  1.3808  1.0034  1.0034  1.0370  0.7434  0.7434  0.8260  0.8260  0.7473
  0.6937  0.6326  0.5764  0.5764  0.5469  0.5469  0.2063  0.4163  0.2474  0.2474
  0.2820  0.2820  0.1429  0.0596  0.0596  0.0758  0.0140  0.0149  0.0149  0.0016
  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.24595477
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438416.88030740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53294860
  PAW double counting   =     28929.94829169   -28996.62802512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4212.14914557
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.74137125 eV

  energy without entropy =     -639.74137125  energy(sigma->0) =     -639.74137125


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.3074: real time      1.3148
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    235.2430: real time    237.6090
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5366: real time      6.5819
    MIXING:  cpu time      0.2030: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    243.3208: real time    245.7406

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.6962997E+00  (-0.1157808E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4481461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.161720      0.000000      0.306103 electrons x Angstroem
 Tr[quadrupol]     -3228.124654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004247 eV
 added-field ion interaction         -7.129006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28834E+00    rms(broyden)= 0.28834E+00
  rms(prec ) = 0.36500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8747
  2.5321  2.3919  2.3345  2.3345  2.0276  2.0276  1.8408  1.8384  1.6122  1.5204
  1.3080  1.3080  1.0408  1.0408  1.0385  0.8546  0.8546  0.2074  0.8480  0.8480
  0.6139  0.6139  0.7242  0.7242  0.6286  0.5404  0.5404  0.5283  0.5283  0.2592
  0.2592  0.3500  0.2329  0.1277  0.0582  0.0582  0.0762  0.0159  0.0159  0.0156
  0.0134  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.43601093
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438412.50230515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.10359053
  PAW double counting   =     28964.75424093   -29031.44695211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4218.97116783
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.43767092 eV

  energy without entropy =     -640.43767092  energy(sigma->0) =     -640.43767092


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.3082: real time      1.3171
    SETDIJ:  cpu time      0.0294: real time      0.0295
     EDDAV:  cpu time    258.7690: real time    261.0443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5364: real time      6.5812
    MIXING:  cpu time      0.2217: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    266.8654: real time    269.1956

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.1993306E+00  (-0.4810754E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4575194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.230782      0.000000      0.436824 electrons x Angstroem
 Tr[quadrupol]     -3220.570269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008648 eV
 added-field ion interaction        -10.173441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30431E+00    rms(broyden)= 0.30431E+00
  rms(prec ) = 0.37610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8901
  2.5309  2.3888  2.3307  2.3307  2.0518  2.0518  1.9007  1.8390  1.5998  1.4906
  1.3488  1.3488  1.2262  1.2262  0.9627  0.9627  1.0498  0.6912  0.6912  0.1967
  0.8321  0.8321  0.5729  0.5729  0.7331  0.7331  0.5423  0.5423  0.6349  0.5730
  0.2686  0.2686  0.3515  0.2549  0.1107  0.0486  0.0486  0.0642  0.0320  0.0121
  0.0121  0.0013  0.0144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.38717444
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438370.17745355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.95248207
  PAW double counting   =     28922.81237960   -28989.45166716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4257.95016749
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.23834032 eV

  energy without entropy =     -640.23834032  energy(sigma->0) =     -640.23834032


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.3104: real time      1.3188
    SETDIJ:  cpu time      0.0348: real time      0.0349
     EDDAV:  cpu time    262.3256: real time    264.6079
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5178: real time      6.5625
    MIXING:  cpu time      0.2186: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time    270.4088: real time    272.7455

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.7021486E-01  (-0.2909198E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4630459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.315915      0.000000      0.597964 electrons x Angstroem
 Tr[quadrupol]     -3214.400616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016206 eV
 added-field ion interaction        -13.926302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32827E+00    rms(broyden)= 0.32827E+00
  rms(prec ) = 0.39496E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9053
  2.5311  2.3504  2.3504  2.3459  2.0672  2.0672  1.9038  1.8123  1.6484  1.6484
  1.4182  1.4182  1.5603  1.3921  1.0184  1.0184  1.0359  0.7148  0.7148  0.8272
  0.8272  0.7334  0.7334  0.6578  0.6578  0.6342  0.5387  0.5387  0.2048  0.5109
  0.4035  0.4035  0.2355  0.2355  0.2591  0.1461  0.0791  0.0605  0.0605  0.0174
  0.0174  0.0161  0.0043  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.62675568
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438336.70324507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.86453624
  PAW double counting   =     28885.59012136   -28952.20167276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4287.67396240
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.30855517 eV

  energy without entropy =     -640.30855517  energy(sigma->0) =     -640.30855517


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.3160: real time      1.3231
    SETDIJ:  cpu time      0.0322: real time      0.0323
     EDDAV:  cpu time    255.0992: real time    257.3851
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5799: real time      6.6269
    MIXING:  cpu time      0.2124: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time    263.2405: real time    265.5817

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) :-0.4128932E-01  (-0.2521493E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4594218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.308628      0.000000      0.584172 electrons x Angstroem
 Tr[quadrupol]     -3211.085475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015467 eV
 added-field ion interaction        -13.605088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37660E+00    rms(broyden)= 0.37660E+00
  rms(prec ) = 0.43594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9054
  2.4081  2.4081  2.2696  2.2085  1.9724  1.9724  1.7843  1.7843  1.7212  1.7212
  1.3737  1.3737  1.3705  1.1207  0.2087  0.8361  0.8361  0.7104  0.7104  0.8168
  0.8168  0.8279  0.7164  0.7164  0.6101  0.5527  0.5527  0.3581  0.3581  0.2506
  0.2506  0.2298  0.1702  0.0562  0.0562  0.0575  0.0095  0.0015  0.0056  0.0132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94870936
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438316.10235609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.83683838
  PAW double counting   =     28878.68637772   -28945.29176301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4308.61656261
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.34984449 eV

  energy without entropy =     -640.34984449  energy(sigma->0) =     -640.34984449


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.3196: real time      1.3278
    SETDIJ:  cpu time      0.0423: real time      0.0424
     EDDAV:  cpu time    268.8359: real time    271.1865
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5200: real time      6.5767
    MIXING:  cpu time      0.1972: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time    276.9156: real time    279.3323

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.5656269E+00  (-0.2718858E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4703277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.051945      0.000000      0.098322 electrons x Angstroem
 Tr[quadrupol]     -3221.839451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000438 eV
 added-field ion interaction         -2.289874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35980E+00    rms(broyden)= 0.35980E+00
  rms(prec ) = 0.42221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9264
  2.4195  2.3939  2.3939  2.1144  2.1144  2.1639  1.9508  1.7774  1.7016  1.7016
  1.3976  1.3976  1.2428  1.2428  1.2346  0.2212  0.8596  0.8596  0.6359  0.6359
  0.5200  0.5200  0.7109  0.7109  0.8423  0.8423  0.6633  0.6633  0.6070  0.2380
  0.2380  0.3689  0.2142  0.1880  0.0500  0.0500  0.0600  0.0078  0.0078  0.0058
  0.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.27895162
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438372.48781414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.60906554
  PAW double counting   =     28845.90609467   -28912.52500500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4262.75442211
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78421763 eV

  energy without entropy =     -639.78421763  energy(sigma->0) =     -639.78421763


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.3174: real time      1.3252
    SETDIJ:  cpu time      0.0371: real time      0.0375
     EDDAV:  cpu time    253.4908: real time    255.7942
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5148: real time      6.5603
    MIXING:  cpu time      0.2041: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time    261.5657: real time    263.9239

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.1007708E+00  (-0.1995533E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4695290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.081567      0.000000     -0.154390 electrons x Angstroem
 Tr[quadrupol]     -3225.371338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001080 eV
 added-field ion interaction          3.595682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38656E+00    rms(broyden)= 0.38656E+00
  rms(prec ) = 0.44588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9582
  2.6091  2.6091  2.4177  2.4177  2.4183  2.1498  1.9490  1.7802  1.6577  1.6577
  1.5820  1.4290  1.4290  1.2104  1.2104  0.2200  0.7146  0.7146  0.8780  0.8780
  0.9198  0.7165  0.7165  0.7996  0.7996  0.5001  0.5001  0.6726  0.6024  0.6024
  0.2533  0.2533  0.3882  0.2586  0.1442  0.0483  0.0483  0.0518  0.0080  0.0080
  0.0060  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.16386595
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438391.23544066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.60606398
  PAW double counting   =     28847.57144638   -28914.17951401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4249.79878027
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.68344684 eV

  energy without entropy =     -639.68344684  energy(sigma->0) =     -639.68344684


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.3214: real time      1.3289
    SETDIJ:  cpu time      0.0282: real time      0.0284
     EDDAV:  cpu time    265.1641: real time    267.4453
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5165: real time      6.5724
    MIXING:  cpu time      0.2086: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time    273.2401: real time    275.5865

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) :-0.9615820E-01  (-0.1308245E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4689372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.150464      0.000000     -0.284798 electrons x Angstroem
 Tr[quadrupol]     -3226.600782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003676 eV
 added-field ion interaction          6.632819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41347E+00    rms(broyden)= 0.41347E+00
  rms(prec ) = 0.47014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9738
  2.9657  2.9657  2.4475  2.4475  2.3804  2.1527  1.9474  1.7815  1.6328  1.6328
  1.6034  1.4173  1.4173  1.2954  1.2954  0.2199  0.7514  0.7514  0.7631  0.7631
  0.8722  0.8722  0.8572  0.8572  0.4888  0.4888  0.7583  0.6577  0.6577  0.6301
  0.6301  0.2235  0.2235  0.3888  0.2816  0.1625  0.0503  0.0503  0.0554  0.0075
  0.0075  0.0059  0.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.19840708
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438397.00703182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.59492776
  PAW double counting   =     28855.85477759   -28922.46729538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4247.14230204
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.77960504 eV

  energy without entropy =     -639.77960504  energy(sigma->0) =     -639.77960504


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.3163: real time      1.3251
    SETDIJ:  cpu time      0.0373: real time      0.0375
     EDDAV:  cpu time    261.3949: real time    263.6856
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6002: real time      6.6468
    MIXING:  cpu time      0.2187: real time      0.2204
    --------------------------------------------
      LOOP:  cpu time    269.5687: real time    271.9167

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) :-0.1245962E+00  (-0.1008602E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4692700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.189545      0.000000     -0.358771 electrons x Angstroem
 Tr[quadrupol]     -3227.356824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005834 eV
 added-field ion interaction          8.355622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43814E+00    rms(broyden)= 0.43814E+00
  rms(prec ) = 0.49271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9980
  3.5197  3.5197  2.4700  2.4700  2.3327  2.1753  1.9248  1.8511  1.6259  1.6259
  1.5485  1.5485  1.4833  1.2053  1.2053  0.2205  0.8686  0.8686  0.7514  0.7514
  0.8945  0.8945  0.8351  0.8351  0.4891  0.4891  0.6946  0.6946  0.7700  0.6442
  0.6239  0.6239  0.2262  0.2262  0.3985  0.2863  0.1420  0.0452  0.0452  0.0529
  0.0079  0.0079  0.0057  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.91905246
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438402.16113312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.58097194
  PAW double counting   =     28861.65628011   -28928.26874389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4243.81954048
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.90420122 eV

  energy without entropy =     -639.90420122  energy(sigma->0) =     -639.90420122


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.3193: real time      1.3268
    SETDIJ:  cpu time      0.0392: real time      0.0393
     EDDAV:  cpu time    256.7104: real time    258.9358
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5543: real time      6.6021
    MIXING:  cpu time      0.1971: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time    264.8209: real time    267.1032

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) :-0.2839782E+00  (-0.4930684E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4708562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.179811      0.000000     -0.340347 electrons x Angstroem
 Tr[quadrupol]     -3227.431707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005250 eV
 added-field ion interaction          7.926526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45647E+00    rms(broyden)= 0.45647E+00
  rms(prec ) = 0.50997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0072
  4.0223  4.0223  2.4063  2.4063  2.1980  2.0942  2.0580  1.6581  1.6127  1.6127
  1.4529  0.2286  0.9886  0.9886  1.0392  1.0392  0.9961  0.9961  0.9606  0.2914
  0.2914  0.5909  0.5909  0.6441  0.6441  0.7165  0.7165  0.6499  0.6499  0.6507
  0.4833  0.3265  0.0809  0.0550  0.0489  0.0253  0.0253  0.0037  0.0060  0.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.49053996
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438405.79850137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.59357760
  PAW double counting   =     28867.01222890   -28933.62369642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4240.05123986
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.18817943 eV

  energy without entropy =     -640.18817943  energy(sigma->0) =     -640.18817943


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.3188: real time      1.3269
    SETDIJ:  cpu time      0.0349: real time      0.0352
     EDDAV:  cpu time    272.6238: real time    275.0200
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5451: real time      6.5947
    MIXING:  cpu time      0.1949: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time    280.7186: real time    283.1736

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.4245019E+00  (-0.3158838E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4736001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.117313      0.000000     -0.222050 electrons x Angstroem
 Tr[quadrupol]     -3227.016958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002235 eV
 added-field ion interaction          5.171440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47252E+00    rms(broyden)= 0.47252E+00
  rms(prec ) = 0.52528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0400
  4.2519  4.2519  2.3857  2.3857  2.1703  2.1254  2.0383  1.4456  1.4456  1.7218
  1.7218  1.5415  1.3383  1.3383  1.3820  0.9682  0.9682  0.9435  0.5704  0.5704
  0.7726  0.7726  0.6027  0.6027  0.6793  0.6793  0.6132  0.6132  0.1915  0.4177
  0.3061  0.3061  0.2471  0.0913  0.0474  0.0474  0.0488  0.0093  0.0093  0.0140
  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       151.73846948
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438407.39440521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.59855703
  PAW double counting   =     28869.89552828   -28936.51694815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4236.12279455
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.61268134 eV

  energy without entropy =     -640.61268134  energy(sigma->0) =     -640.61268134


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.3155: real time      1.3232
    SETDIJ:  cpu time      0.0290: real time      0.0291
     EDDAV:  cpu time    269.0863: real time    271.4143
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      6.5343: real time      6.5832
    MIXING:  cpu time      0.1949: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time    277.1603: real time    279.5462

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) :-0.4961977E+00  (-0.2201369E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4766078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.010021      0.000000     -0.018968 electrons x Angstroem
 Tr[quadrupol]     -3225.963774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.441750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48440E+00    rms(broyden)= 0.48440E+00
  rms(prec ) = 0.53674E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0680
  4.6363  4.6363  2.3740  2.3740  1.8399  1.8399  2.1591  2.0929  1.9034  1.9034
  1.7990  1.5341  1.2623  1.2623  1.3575  0.1910  1.0106  1.0106  0.8782  0.6724
  0.6724  0.7661  0.7661  0.7368  0.7368  0.5538  0.5538  0.6165  0.6165  0.5898
  0.3397  0.3397  0.3312  0.1875  0.1129  0.0548  0.0548  0.0485  0.0102  0.0102
  0.0144  0.0053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.01099751
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438407.70624399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.60274269
  PAW double counting   =     28871.11128057   -28937.74349487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4231.57307272
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.10887903 eV

  energy without entropy =     -641.10887903  energy(sigma->0) =     -641.10887903


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.3128: real time      1.3210
    SETDIJ:  cpu time      0.0450: real time      0.0451
     EDDAV:  cpu time    291.2599: real time    293.7797
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5314: real time      6.5774
    MIXING:  cpu time      0.2013: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    299.3518: real time    301.9272

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.6747959E+00  (-0.3184395E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4809807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.141596      0.000000      0.268013 electrons x Angstroem
 Tr[quadrupol]     -3224.374572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003256 eV
 added-field ion interaction         -6.241903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49846E+00    rms(broyden)= 0.49846E+00
  rms(prec ) = 0.55043E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0773
  4.7938  4.7938  2.3795  2.3795  1.9561  1.9561  2.1303  2.1303  1.9382  1.9382
  1.7104  1.5938  1.3501  1.1886  1.1886  0.2381  0.9665  0.9665  0.9496  0.8210
  0.8210  0.6591  0.6591  0.5671  0.5671  0.7311  0.7311  0.6957  0.6957  0.6213
  0.6213  0.2963  0.2963  0.4098  0.3189  0.0459  0.0459  0.0847  0.0490  0.0123
  0.0054  0.0130  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.32410500
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438408.08639149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.62662844
  PAW double counting   =     28872.24021672   -28938.88546402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4225.19168139
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.78367498 eV

  energy without entropy =     -641.78367498  energy(sigma->0) =     -641.78367498


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.3121: real time      1.3214
    SETDIJ:  cpu time      0.0396: real time      0.0398
     EDDAV:  cpu time    251.1558: real time    253.3330
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5437: real time      6.5871
    MIXING:  cpu time      0.2199: real time      0.2210
    --------------------------------------------
      LOOP:  cpu time    259.2717: real time    261.5028

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.5846366E+00  (-0.4347781E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4823460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.271828      0.000000      0.514516 electrons x Angstroem
 Tr[quadrupol]     -3222.981448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011998 eV
 added-field ion interaction        -11.982841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51065E+00    rms(broyden)= 0.51065E+00
  rms(prec ) = 0.56243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0633
  4.8126  4.8126  2.3900  2.3900  1.9413  1.9413  2.1209  2.1209  1.9368  1.9368
  1.6981  1.6032  1.3507  1.1851  1.1851  0.3052  0.7512  0.7512  0.8638  0.8638
  0.9896  0.9080  0.9080  0.7410  0.7410  0.5382  0.5382  0.6789  0.6789  0.5701
  0.5701  0.5883  0.3159  0.3159  0.2601  0.1954  0.0600  0.1021  0.0529  0.0264
  0.0197  0.0087  0.0087  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.57442438
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438409.28377944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.65204452
  PAW double counting   =     28873.91049357   -28940.56572675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4218.84467963
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.36831157 eV

  energy without entropy =     -642.36831157  energy(sigma->0) =     -642.36831157


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.3132: real time      1.3207
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time    237.8900: real time    239.9515
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5789: real time      6.6247
    MIXING:  cpu time      0.2001: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time    246.0102: real time    248.1260

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) :-0.3122417E+00  (-0.4138676E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4837186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.339335      0.000000      0.642294 electrons x Angstroem
 Tr[quadrupol]     -3222.215152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018698 eV
 added-field ion interaction        -14.958724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51867E+00    rms(broyden)= 0.51867E+00
  rms(prec ) = 0.57032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0361
  4.6458  4.6458  2.3548  2.3548  2.0921  2.0921  1.9839  1.8320  1.8320  1.5471
  1.5471  1.3125  1.3125  0.2805  0.7010  0.7010  1.0116  1.0116  0.7592  0.7592
  0.7714  0.7714  0.7707  0.7707  0.2862  0.2862  0.4151  0.4151  0.5594  0.5594
  0.4326  0.3331  0.1110  0.0943  0.0355  0.0094  0.0094  0.0048  0.0169  0.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.59184270
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438409.79733371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.66511410
  PAW double counting   =     28874.24940282   -28940.91054873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4215.66794225
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.68055329 eV

  energy without entropy =     -642.68055329  energy(sigma->0) =     -642.68055329


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.3146: real time      1.3232
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    249.2144: real time    251.3849
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5996: real time      6.6495
    MIXING:  cpu time      0.1768: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time    257.3322: real time    259.5622

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) :-0.2021699E+00  (-0.7459786E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4854393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.400115      0.000000      0.757339 electrons x Angstroem
 Tr[quadrupol]     -3221.088008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.025996 eV
 added-field ion interaction        -17.638078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51949E+00    rms(broyden)= 0.51949E+00
  rms(prec ) = 0.57123E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0364
  4.6138  4.6138  2.3428  2.3428  2.1076  2.1076  2.0800  1.8407  1.7467  1.7467
  1.4763  1.3002  1.3002  0.2563  1.0103  1.0103  0.7493  0.7493  0.7843  0.7843
  0.4708  0.4708  0.8201  0.8201  0.7530  0.7530  0.5975  0.5975  0.6466  0.2842
  0.2842  0.3890  0.3171  0.1263  0.0881  0.0332  0.0110  0.0110  0.0328  0.0175
  0.0050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.90518990
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438407.67045671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.67071500
  PAW double counting   =     28871.73694454   -28938.40215571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4215.31187200
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.88272322 eV

  energy without entropy =     -642.88272322  energy(sigma->0) =     -642.88272322


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.3099: real time      1.3189
    SETDIJ:  cpu time      0.0278: real time      0.0279
     EDDAV:  cpu time    291.9597: real time    294.5335
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5555: real time      6.6021
    MIXING:  cpu time      0.1968: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time    300.0505: real time    302.6812

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.4787604E+00  (-0.7315132E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4888322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.512375      0.000000      0.969825 electrons x Angstroem
 Tr[quadrupol]     -3219.464078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042630 eV
 added-field ion interaction        -22.586769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52680E+00    rms(broyden)= 0.52680E+00
  rms(prec ) = 0.57841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0658
  4.8052  4.8052  2.3152  2.3152  2.3375  2.3375  2.1509  1.8059  1.8059  1.5724
  1.5724  1.3292  1.3292  1.3097  1.3097  0.9040  0.9040  0.9337  0.4935  0.4935
  0.7258  0.7258  0.6252  0.6252  0.7645  0.7462  0.7462  0.5756  0.5756  0.2934
  0.2934  0.3961  0.3330  0.1486  0.1486  0.0916  0.0406  0.0327  0.0115  0.0115
  0.0043  0.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.93986538
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438406.68060723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.68909803
  PAW double counting   =     28871.41643144   -28938.09177458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4211.82340843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.36148362 eV

  energy without entropy =     -643.36148362  energy(sigma->0) =     -643.36148362


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.3068: real time      1.3149
    SETDIJ:  cpu time      0.0372: real time      0.0376
     EDDAV:  cpu time    301.7174: real time    304.3188
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6436: real time      6.6977
    MIXING:  cpu time      0.2040: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    309.9108: real time    312.5760

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) :-0.1726069E+01  (-0.2581518E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5085407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.714498      0.000000      1.352403 electrons x Angstroem
 Tr[quadrupol]     -3216.581550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082897 eV
 added-field ion interaction        -31.496847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14983E+01    rms(broyden)= 0.14983E+01
  rms(prec ) = 0.16654E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0417
  4.8002  4.8002  2.3263  2.3263  2.3368  2.3368  2.1628  1.8092  1.8092  1.5733
  1.5733  1.3329  1.3329  1.3124  1.3124  0.9087  0.9087  0.1516  0.1516  0.9262
  0.4937  0.4937  0.7262  0.7262  0.6227  0.6227  0.2935  0.2935  0.7429  0.7429
  0.7632  0.5764  0.5764  0.3970  0.3331  0.0910  0.0316  0.0250  0.0168  0.0042
  0.0090  0.0090  0.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.98952022
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438405.67086255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72722996
  PAW double counting   =     28873.12268433   -28939.81626432
  entropy T*S    EENTRO =        -0.00974174
  eigenvalues    EBANDS =     -4205.61903034
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.08755267 eV

  energy without entropy =     -645.07781093  energy(sigma->0) =     -645.08268180


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.3061: real time      1.3141
    SETDIJ:  cpu time      0.0344: real time      0.0345
     EDDAV:  cpu time    231.9768: real time    234.0725
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      6.5916: real time      6.6435
    MIXING:  cpu time      0.2162: real time      0.2172
    --------------------------------------------
      LOOP:  cpu time    240.1270: real time    242.2839

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) : 0.1044068E-01  (-0.2966832E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5056163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.713430      0.000000      1.350381 electrons x Angstroem
 Tr[quadrupol]     -3216.595352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082649 eV
 added-field ion interaction        -31.449761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14994E+01    rms(broyden)= 0.14994E+01
  rms(prec ) = 0.16666E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0213
  4.7461  4.7461  2.2847  2.2847  2.3421  2.3421  2.1743  1.8235  1.8235  1.4019
  1.4019  1.5987  1.5427  1.3129  1.3129  0.9531  0.8761  0.8761  0.4756  0.4756
  0.7320  0.7320  0.6313  0.6313  0.8122  0.7770  0.7403  0.5819  0.5819  0.3201
  0.3201  0.3930  0.3319  0.1495  0.1495  0.0908  0.0350  0.0350  0.0273  0.0307
  0.0114  0.0114  0.0116  0.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.03685353
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438405.66877912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72877366
  PAW double counting   =     28873.07796824   -28939.77155999
  entropy T*S    EENTRO =        -0.00973527
  eigenvalues    EBANDS =     -4205.65954482
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.07711199 eV

  energy without entropy =     -645.06737672  energy(sigma->0) =     -645.07224436


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.3057: real time      1.3140
    SETDIJ:  cpu time      0.0386: real time      0.0388
     EDDAV:  cpu time    247.0562: real time    249.1968
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6114: real time      6.6556
    MIXING:  cpu time      0.2065: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time    255.2195: real time    257.4137

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.2688194E+00  (-0.8282976E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5060046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.694624      0.000000      1.314785 electrons x Angstroem
 Tr[quadrupol]     -3216.484781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078349 eV
 added-field ion interaction        -30.620740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14985E+01    rms(broyden)= 0.14985E+01
  rms(prec ) = 0.16657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0105
  4.4077  4.4077  2.3554  1.9598  1.9598  2.0880  2.0056  1.7753  1.3825  1.3825
  1.5366  1.5366  1.5408  1.0797  1.0797  1.1201  1.1201  0.9169  0.9169  0.6540
  0.6540  0.7975  0.7650  0.6527  0.6527  0.1794  0.3211  0.3211  0.2247  0.2247
  0.0602  0.0602  0.0977  0.0638  0.0638  0.0183  0.0183  0.0082  0.0082  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.87017434
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438403.94782686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70763463
  PAW double counting   =     28870.35489083   -28937.04556968
  entropy T*S    EENTRO =        -0.00971908
  eigenvalues    EBANDS =     -4207.92678858
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.80829263 eV

  energy without entropy =     -644.79857355  energy(sigma->0) =     -644.80343309


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.3079: real time      1.3158
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time    289.1256: real time    291.6168
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6024: real time      6.6518
    MIXING:  cpu time      0.1919: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time    297.2587: real time    299.8087

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) :-0.1888856E+01  (-0.6588612E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5277198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.785549      0.000000      1.486890 electrons x Angstroem
 Tr[quadrupol]     -3216.173181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100204 eV
 added-field ion interaction        -34.628976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22853E+01    rms(broyden)= 0.22853E+01
  rms(prec ) = 0.25895E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9829
  4.3321  4.3321  2.3730  1.9722  1.9722  2.1070  1.9569  1.8331  1.4259  1.4259
  1.5377  1.4977  1.4977  1.0739  1.0739  1.1180  1.1180  0.8737  0.8737  0.6537
  0.6537  0.8086  0.7627  0.6533  0.6533  0.3215  0.3215  0.2389  0.2389  0.1869
  0.0851  0.0851  0.0613  0.0413  0.0425  0.0425  0.0165  0.0165  0.0080  0.0080
  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       111.84008460
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438407.87371079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79930773
  PAW double counting   =     28880.79138325   -28947.48837303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4201.95475186
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.69714833 eV

  energy without entropy =     -646.69714833  energy(sigma->0) =     -646.69714833


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.3056: real time      1.3150
    SETDIJ:  cpu time      0.0355: real time      0.0356
     EDDAV:  cpu time    234.6672: real time    236.7246
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6103: real time      6.6565
    MIXING:  cpu time      0.2002: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time    242.8197: real time    244.9338

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.1062606E+00  (-0.9712568E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5259866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.793858      0.000000      1.502616 electrons x Angstroem
 Tr[quadrupol]     -3216.057249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102334 eV
 added-field ion interaction        -34.995227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22839E+01    rms(broyden)= 0.22839E+01
  rms(prec ) = 0.25884E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9668
  4.3291  4.3291  2.3761  1.9713  1.9713  2.0637  2.0057  1.9026  1.0756  1.0756
  1.5548  1.4787  1.4787  1.3479  1.3479  1.1543  1.1543  0.8342  0.8342  0.7930
  0.7930  0.6445  0.6445  0.6435  0.6435  0.2468  0.2867  0.2867  0.3361  0.3028
  0.3028  0.0825  0.0825  0.0447  0.0447  0.0322  0.0364  0.0148  0.0215  0.0215
  0.0069  0.0069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       111.47170301
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438408.20401249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79995297
  PAW double counting   =     28879.70797567   -28946.40560283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4201.36233701
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.80340890 eV

  energy without entropy =     -646.80340890  energy(sigma->0) =     -646.80340890


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.3057: real time      1.3133
    SETDIJ:  cpu time      0.0444: real time      0.0448
     EDDAV:  cpu time    248.3920: real time    250.5889
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6099: real time      6.6547
    MIXING:  cpu time      0.2076: real time      0.2086
    --------------------------------------------
      LOOP:  cpu time    256.5601: real time    258.8108

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) :-0.1127726E-01  (-0.4795909E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5259795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.794324      0.000000      1.503498 electrons x Angstroem
 Tr[quadrupol]     -3216.054637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102455 eV
 added-field ion interaction        -35.015775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22838E+01    rms(broyden)= 0.22838E+01
  rms(prec ) = 0.25884E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9487
  4.3426  4.3426  2.3680  1.9674  1.9674  2.0590  2.0056  1.9091  1.5623  1.4909
  1.4909  1.3492  1.3492  1.0766  1.0766  1.1610  1.1610  0.8502  0.8502  0.7990
  0.7990  0.6485  0.6485  0.6396  0.6396  0.2506  0.2840  0.2840  0.3340  0.3049
  0.3049  0.0929  0.0929  0.0679  0.0502  0.0502  0.0454  0.0278  0.0278  0.0059
  0.0059  0.0064  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       111.45103410
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438408.22798254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.80033562
  PAW double counting   =     28879.70216758   -28946.39984578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4201.32930692
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.81468616 eV

  energy without entropy =     -646.81468616  energy(sigma->0) =     -646.81468616


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.3053: real time      1.3146
    SETDIJ:  cpu time      0.0294: real time      0.0295
     EDDAV:  cpu time    293.2285: real time    295.7514
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5451: real time      6.5884
    MIXING:  cpu time      0.2199: real time      0.2210
    --------------------------------------------
      LOOP:  cpu time    301.3289: real time    303.9055

 eigenvalue-minimisations  :  5948
 total energy-change (2. order) :-0.1052650E+01  (-0.1586425E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5284458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.843235      0.000000      1.596078 electrons x Angstroem
 Tr[quadrupol]     -3215.411067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115461 eV
 added-field ion interaction        -37.171917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22890E+01    rms(broyden)= 0.22890E+01
  rms(prec ) = 0.25934E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9391
  4.2153  4.2153  2.3676  1.9644  1.9644  2.1031  1.9694  1.9083  1.3926  1.3926
  1.5639  1.4726  1.4726  1.0520  1.0520  1.1621  1.1621  0.9070  0.9070  0.8012
  0.8012  0.6376  0.6376  0.6494  0.6494  0.4784  0.4784  0.2505  0.3395  0.2758
  0.2758  0.1642  0.1642  0.1192  0.1077  0.0456  0.0456  0.0515  0.0358  0.0358
  0.0128  0.0054  0.0054  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.28188668
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438408.41400062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81167595
  PAW double counting   =     28878.88376053   -28945.58520130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4200.03436876
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.86733576 eV

  energy without entropy =     -647.86733576  energy(sigma->0) =     -647.86733576


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.3067: real time      1.3147
    SETDIJ:  cpu time      0.0394: real time      0.0396
     EDDAV:  cpu time    275.6641: real time    278.0489
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      6.5704: real time      6.6153
    MIXING:  cpu time      0.1887: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time    283.7750: real time    286.2140

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) : 0.1633738E+00  (-0.1933855E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5276558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.849488      0.000000      1.607912 electrons x Angstroem
 Tr[quadrupol]     -3215.077837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117179 eV
 added-field ion interaction        -37.447536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22826E+01    rms(broyden)= 0.22826E+01
  rms(prec ) = 0.25875E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9016
  4.7333  3.1704  2.4172  2.0171  1.9227  1.9227  1.8379  1.5352  1.5352  1.4883
  0.9419  0.9419  1.1777  1.1777  0.9233  0.9233  0.9693  0.9693  0.7263  0.7263
  0.4130  0.4130  0.5630  0.5417  0.5417  0.2384  0.3072  0.3072  0.0795  0.1418
  0.1296  0.1296  0.0871  0.0315  0.0315  0.0135  0.0135  0.0092  0.0075  0.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.00454924
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438407.89693185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81730987
  PAW double counting   =     28876.59710446   -28943.29916647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4200.11573901
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.70396199 eV

  energy without entropy =     -647.70396199  energy(sigma->0) =     -647.70396199


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.3086: real time      1.3167
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    296.7070: real time    299.3078
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6700: real time      6.7201
    MIXING:  cpu time      0.2003: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    304.9160: real time    307.5767

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.3443250E+01  (-0.2497161E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.5003034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.620643      0.000000      1.174754 electrons x Angstroem
 Tr[quadrupol]     -3218.927305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062549 eV
 added-field ion interaction        -27.359484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14935E+01    rms(broyden)= 0.14935E+01
  rms(prec ) = 0.16611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9101
  5.0681  2.5453  2.5453  1.9980  1.9980  1.8072  1.8072  1.5312  1.5312  1.5539
  1.4086  0.9033  0.9033  0.5422  0.5422  1.1077  1.0128  1.0128  0.9465  0.9465
  0.8632  0.7591  0.7113  0.7113  0.4943  0.4943  0.3454  0.3454  0.2225  0.1481
  0.1258  0.1258  0.0769  0.0671  0.0299  0.0299  0.0144  0.0144  0.0086  0.0086
  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.14723120
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438416.07893326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72235566
  PAW double counting   =     28877.39671309   -28944.07513830
  entropy T*S    EENTRO =        -0.00938818
  eigenvalues    EBANDS =     -4198.55246432
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.26071232 eV

  energy without entropy =     -644.25132414  energy(sigma->0) =     -644.25601823


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.3115: real time      1.3197
    SETDIJ:  cpu time      0.0306: real time      0.0307
     EDDAV:  cpu time    285.1667: real time    287.6244
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5808: real time      6.6308
    MIXING:  cpu time      0.2005: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    293.2910: real time    295.8084

 eigenvalue-minimisations  :  5796
 total energy-change (2. order) : 0.1457804E+01  (-0.2179336E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4779464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.344839      0.000000      0.652712 electrons x Angstroem
 Tr[quadrupol]     -3223.943254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.019309 eV
 added-field ion interaction        -15.201358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52585E+00    rms(broyden)= 0.52583E+00
  rms(prec ) = 0.57755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9129
  5.1580  2.5220  2.5220  2.0128  1.9971  1.9131  1.9131  1.7517  1.5182  1.5182
  1.4986  0.8593  0.8593  0.5735  0.5735  1.0624  1.0624  0.9599  0.9599  0.9754
  0.7210  0.7210  0.8288  0.7728  0.5780  0.4692  0.4692  0.3359  0.3359  0.1939
  0.1829  0.1829  0.0826  0.0752  0.0752  0.0271  0.0271  0.0134  0.0134  0.0052
  0.0095  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.34859626
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438426.35045511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.68151764
  PAW double counting   =     28885.76543601   -28952.41490057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4199.02201391
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.80290790 eV

  energy without entropy =     -642.80290790  energy(sigma->0) =     -642.80290790


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.3095: real time      1.3182
    SETDIJ:  cpu time      0.0332: real time      0.0333
     EDDAV:  cpu time    234.6040: real time    236.6419
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5258: real time      6.5715
    MIXING:  cpu time      0.2047: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time    242.6782: real time    244.7718

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.3066433E+00  (-0.3513164E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4793340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.391783      0.000000      0.741568 electrons x Angstroem
 Tr[quadrupol]     -3225.098033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024925 eV
 added-field ion interaction        -17.270777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53127E+00    rms(broyden)= 0.53127E+00
  rms(prec ) = 0.58276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9135
  5.1762  2.5359  2.5359  1.9397  1.9397  2.0058  2.0058  1.7328  1.3919  1.3919
  1.4144  0.6478  0.6478  1.2766  0.8988  0.8988  1.0197  1.0197  0.9202  0.9202
  0.8683  0.8683  0.5686  0.5686  0.6937  0.6937  0.5217  0.5217  0.2203  0.3371
  0.3371  0.2099  0.2099  0.0741  0.0784  0.0784  0.0319  0.0319  0.0141  0.0141
  0.0107  0.0064  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.27356214
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438438.25203922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71667570
  PAW double counting   =     28898.42544171   -28965.07349573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4185.38860752
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.10955115 eV

  energy without entropy =     -643.10955115  energy(sigma->0) =     -643.10955115


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.3054: real time      1.3190
    SETDIJ:  cpu time      0.0267: real time      0.0268
     EDDAV:  cpu time    266.7997: real time    269.1150
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      6.5927: real time      6.6401
    MIXING:  cpu time      0.2156: real time      0.2168
    --------------------------------------------
      LOOP:  cpu time    274.9411: real time    277.3188

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) :-0.2915711E+00  (-0.1524356E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4788116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.429507      0.000000      0.812972 electrons x Angstroem
 Tr[quadrupol]     -3226.698263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029956 eV
 added-field ion interaction        -18.933747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53922E+00    rms(broyden)= 0.53922E+00
  rms(prec ) = 0.59054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9177
  5.1748  2.5780  2.5780  2.0801  2.0801  2.0308  1.9315  1.6831  1.4116  1.4116
  1.3604  1.3604  1.0141  1.0141  0.7301  0.7301  0.9931  0.9931  0.9786  0.9138
  0.9138  0.7807  0.7415  0.7415  0.5805  0.5805  0.5324  0.5324  0.2819  0.2819
  0.1873  0.3177  0.3177  0.1908  0.0798  0.0922  0.0678  0.0319  0.0319  0.0145
  0.0145  0.0090  0.0090  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.60556177
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438452.13726568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74130107
  PAW double counting   =     28911.46938628   -28978.11781390
  entropy T*S    EENTRO =        -0.00001950
  eigenvalues    EBANDS =     -4170.15118407
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.40112225 eV

  energy without entropy =     -643.40110275  energy(sigma->0) =     -643.40111250


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.3094: real time      1.3169
    SETDIJ:  cpu time      0.0408: real time      0.0409
     EDDAV:  cpu time    233.8761: real time    235.9722
       DOS:  cpu time      0.0444: real time      0.0446
    CHARGE:  cpu time      6.5910: real time      6.6339
    MIXING:  cpu time      0.2068: real time      0.2079
    --------------------------------------------
      LOOP:  cpu time    242.0684: real time    244.2163

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.6963238E-01  (-0.1596328E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4775099 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.402509      0.000000      0.761870 electrons x Angstroem
 Tr[quadrupol]     -3228.114384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026308 eV
 added-field ion interaction        -17.743604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53979E+00    rms(broyden)= 0.53979E+00
  rms(prec ) = 0.59105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  4.1434  2.2824  2.2824  2.1690  2.1690  1.9155  1.6295  1.6295  1.1390  1.1390
  1.4096  1.4096  1.0829  1.0829  0.9985  0.9985  0.9771  0.7883  0.7427  0.7427
  0.6257  0.6257  0.3442  0.3442  0.4042  0.4042  0.6462  0.5076  0.3693  0.2118
  0.2118  0.0513  0.0096  0.0124  0.0124  0.0041  0.0349  0.0349  0.0267  0.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.79935180
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438459.07045375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.73406847
  PAW double counting   =     28918.53322168   -28985.17739801
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -4164.33919182
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.33148987 eV

  energy without entropy =     -643.33148986  energy(sigma->0) =     -643.33148986


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.3154: real time      1.3232
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time    293.7794: real time    296.3678
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5492: real time      6.5920
    MIXING:  cpu time      0.1954: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time    301.8702: real time    304.5101

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.5637620E+01  (-0.1034278E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4263362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.006800      0.000000     -1.905673 electrons x Angstroem
 Tr[quadrupol]     -3249.762071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164597 eV
 added-field ion interaction         44.382240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47887E+00    rms(broyden)= 0.47887E+00
  rms(prec ) = 0.52903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8977
  4.2196  2.3762  2.3762  2.1406  2.1406  1.8678  1.6540  1.6540  1.2177  1.2177
  1.4365  1.4365  1.1994  1.1994  1.0052  1.0052  0.5559  0.5559  0.9431  0.8636
  0.7761  0.7761  0.6305  0.6305  0.5249  0.5107  0.4063  0.4063  0.2017  0.2017
  0.2278  0.2278  0.0529  0.0110  0.0137  0.0137  0.0058  0.0300  0.0300  0.0319
  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.78690718
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438475.69616169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.44557442
  PAW double counting   =     28944.11591376   -29010.63739923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4203.89761653
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.69387031 eV

  energy without entropy =     -637.69387031  energy(sigma->0) =     -637.69387031


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.3154: real time      1.3238
    SETDIJ:  cpu time      0.0361: real time      0.0362
     EDDAV:  cpu time    249.2584: real time    251.3883
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5303: real time      6.5867
    MIXING:  cpu time      0.2024: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    257.3432: real time    259.5394

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) :-0.1397636E+01  (-0.3904449E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4365716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.759768      0.000000     -1.438091 electrons x Angstroem
 Tr[quadrupol]     -3251.432707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093734 eV
 added-field ion interaction         33.492478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50845E+00    rms(broyden)= 0.50845E+00
  rms(prec ) = 0.55693E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9183
  4.4894  2.6789  2.4482  2.1711  2.1711  1.8417  1.8417  1.2869  1.2869  1.2757
  1.2757  1.4863  1.3799  1.3799  0.7182  0.7182  1.0292  1.0292  0.7640  0.7640
  0.9603  0.8033  0.8033  0.7353  0.6174  0.6174  0.3914  0.3914  0.2605  0.2605
  0.2325  0.1322  0.1322  0.0329  0.0329  0.0322  0.0322  0.0185  0.0185  0.0074
  0.0132  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       179.96800758
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438500.97494322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.45663613
  PAW double counting   =     28980.98142095   -29047.52164374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4169.18989604
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.09150656 eV

  energy without entropy =     -639.09150656  energy(sigma->0) =     -639.09150656


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.3171: real time      1.3267
    SETDIJ:  cpu time      0.0282: real time      0.0283
     EDDAV:  cpu time    256.2389: real time    258.4181
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5896: real time      6.6499
    MIXING:  cpu time      0.1986: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time    264.3738: real time    266.6241

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.8919347E+00  (-0.1755408E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4389949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.555039      0.000000     -1.050580 electrons x Angstroem
 Tr[quadrupol]     -3247.684292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.050025 eV
 added-field ion interaction         24.467521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52328E+00    rms(broyden)= 0.52328E+00
  rms(prec ) = 0.57167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9248
  4.5096  2.9719  2.4507  2.1717  2.1717  1.9534  1.7821  1.1803  1.1803  1.3625
  1.3625  1.4946  1.4946  1.5065  0.8610  0.8610  1.0117  1.0117  0.6336  0.6336
  0.9177  0.8056  0.8056  0.7383  0.6119  0.6119  0.4222  0.4222  0.3976  0.3976
  0.2487  0.2487  0.1667  0.1667  0.0486  0.0130  0.0336  0.0336  0.0102  0.0102
  0.0044  0.0222  0.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       170.98676061
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438493.46289801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.45542730
  PAW double counting   =     28968.24500206   -29034.80755189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4168.58909314
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.98344129 eV

  energy without entropy =     -639.98344129  energy(sigma->0) =     -639.98344129


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.3160: real time      1.3254
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time    248.3151: real time    250.4486
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5263: real time      6.5735
    MIXING:  cpu time      0.2182: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time    256.4066: real time    258.5983

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) :-0.4155380E+00  (-0.1083818E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4473476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.411814      0.000000     -0.779482 electrons x Angstroem
 Tr[quadrupol]     -3242.855128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027538 eV
 added-field ion interaction         18.153772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51575E+00    rms(broyden)= 0.51575E+00
  rms(prec ) = 0.56528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9285
  4.5799  3.0054  2.4554  2.1928  2.1928  1.9507  1.7803  1.2106  1.2106  1.3837
  1.3837  1.5034  1.5034  1.5218  0.9117  0.9117  1.0420  1.0420  0.4822  0.4822
  0.9240  0.6857  0.6857  0.7798  0.7798  0.6924  0.6413  0.6413  0.4285  0.4285
  0.3738  0.1789  0.1789  0.2444  0.2444  0.0492  0.0132  0.0109  0.0109  0.0028
  0.0251  0.0251  0.0304  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       164.69549759
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438474.26320188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.42760444
  PAW double counting   =     28935.17666849   -29001.75103091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4181.87342876
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.39897925 eV

  energy without entropy =     -640.39897925  energy(sigma->0) =     -640.39897925


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.3166: real time      1.3258
    SETDIJ:  cpu time      0.0394: real time      0.0395
     EDDAV:  cpu time    244.3991: real time    246.4685
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.4814: real time      6.5286
    MIXING:  cpu time      0.2015: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    252.4390: real time    254.5663

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) :-0.1986590E+00  (-0.7175466E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4516776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.364412      0.000000     -0.689759 electrons x Angstroem
 Tr[quadrupol]     -3241.827566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021564 eV
 added-field ion interaction         16.064179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51263E+00    rms(broyden)= 0.51263E+00
  rms(prec ) = 0.56282E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9379
  2.9676  2.5409  2.3555  2.3555  2.2734  1.6040  1.6040  1.8391  1.7219  1.7219
  1.2957  1.2957  1.0977  1.0977  0.9154  0.9154  1.0451  1.0451  0.7672  0.7672
  0.4924  0.4924  0.7780  0.7780  0.7139  0.7139  0.5192  0.3142  0.3142  0.4342
  0.3411  0.1550  0.0559  0.0641  0.0304  0.0304  0.0139  0.0220  0.0220  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.61187944
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438472.32789321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.44684505
  PAW double counting   =     28924.00661646   -28990.58624402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4181.93775379
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.59763829 eV

  energy without entropy =     -640.59763829  energy(sigma->0) =     -640.59763829


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.3180: real time      1.3256
    SETDIJ:  cpu time      0.0286: real time      0.0287
     EDDAV:  cpu time    269.1963: real time    271.5208
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5307: real time      6.5782
    MIXING:  cpu time      0.1804: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time    277.2553: real time    279.6360

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.5184312E+00  (-0.9282174E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4449423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.452817      0.000000     -0.857093 electrons x Angstroem
 Tr[quadrupol]     -3247.455957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033295 eV
 added-field ion interaction         19.961302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49587E+00    rms(broyden)= 0.49587E+00
  rms(prec ) = 0.54662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9447
  3.0272  2.5755  2.4165  2.1909  2.1909  1.7143  1.7143  1.8653  1.8082  1.8082
  1.4493  1.3041  1.3041  1.3243  0.8930  0.8930  0.8175  0.8175  0.5851  0.5851
  0.8549  0.8549  0.8170  0.8170  0.7235  0.7235  0.5539  0.2816  0.2816  0.4107
  0.4107  0.3535  0.1221  0.0535  0.0696  0.0298  0.0298  0.0139  0.0218  0.0218
  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.49727112
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438501.15185312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.53765726
  PAW double counting   =     28954.29017175   -29020.85233815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4156.58902769
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.07920706 eV

  energy without entropy =     -640.07920706  energy(sigma->0) =     -640.07920706


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.3185: real time      1.3277
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    248.8213: real time    250.9428
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5526: real time      6.5993
    MIXING:  cpu time      0.1982: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time    256.9220: real time    259.1005

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.2078233E+00  (-0.7544246E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4415247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.426930      0.000000     -0.808094 electrons x Angstroem
 Tr[quadrupol]     -3249.696091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029597 eV
 added-field ion interaction         18.820140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49340E+00    rms(broyden)= 0.49340E+00
  rms(prec ) = 0.54462E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9558
  3.3338  2.5564  2.4165  2.2411  2.2411  1.9892  1.9892  1.9098  1.4742  1.4742
  1.4694  1.4694  1.2609  1.2609  0.8630  0.8630  0.5842  0.5842  0.9384  0.9384
  0.1707  0.0558  0.0236  0.0236  0.0303  0.0303  0.0058  0.0145  0.0533  0.3061
  0.3061  0.8327  0.8327  0.8310  0.8310  0.7211  0.7211  0.3259  0.3940  0.5027
  0.5481  0.7238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.35980678
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438517.95525866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.57332095
  PAW double counting   =     28968.25067526   -29034.81260936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4138.89187716
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.28703040 eV

  energy without entropy =     -640.28703040  energy(sigma->0) =     -640.28703040


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.3175: real time      1.3264
    SETDIJ:  cpu time      0.0271: real time      0.0271
     EDDAV:  cpu time    243.1445: real time    245.3985
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5095: real time      6.5635
    MIXING:  cpu time      0.2061: real time      0.2073
    --------------------------------------------
      LOOP:  cpu time    251.2051: real time    253.5233

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.1182512E+00  (-0.3098055E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4381900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.455747      0.000000     -0.862639 electrons x Angstroem
 Tr[quadrupol]     -3252.777503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033727 eV
 added-field ion interaction         20.090474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49484E+00    rms(broyden)= 0.49484E+00
  rms(prec ) = 0.54645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  3.1496  2.5799  2.4063  2.4063  2.2661  2.2661  1.9091  1.9091  1.4096  1.4096
  1.5137  1.5137  1.2985  1.2985  0.8833  0.8833  0.9624  0.9624  0.5988  0.5988
  0.7463  0.7463  0.8874  0.8874  0.7636  0.7636  0.8092  0.6876  0.1881  0.5415
  0.4280  0.4280  0.3444  0.2603  0.2603  0.0557  0.0559  0.0308  0.0308  0.0145
  0.0235  0.0235  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.62601067
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438533.86468244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.60324472
  PAW double counting   =     28971.47213949   -29038.03321371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4124.39769211
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.40528160 eV

  energy without entropy =     -640.40528160  energy(sigma->0) =     -640.40528160


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.3160: real time      1.3248
    SETDIJ:  cpu time      0.0710: real time      0.0713
     EDDAV:  cpu time    258.4259: real time    260.7280
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5562: real time      6.6035
    MIXING:  cpu time      0.2080: real time      0.2090
    --------------------------------------------
      LOOP:  cpu time    266.5780: real time    268.9376

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.8643646E-01  (-0.5994831E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4378919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.442874      0.000000     -0.838274 electrons x Angstroem
 Tr[quadrupol]     -3253.522765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031849 eV
 added-field ion interaction         19.523008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49207E+00    rms(broyden)= 0.49207E+00
  rms(prec ) = 0.54415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9601
  3.1552  2.5856  2.3576  2.3576  2.3986  2.3986  1.8904  1.8904  1.4452  1.4452
  1.5399  1.5399  1.2732  1.2732  1.1150  1.1150  0.8915  0.8915  0.7897  0.7897
  0.6220  0.6220  0.7687  0.7687  0.8808  0.8389  0.7986  0.6254  0.6254  0.5024
  0.5024  0.3266  0.3266  0.3757  0.1127  0.1127  0.0708  0.1017  0.0480  0.0202
  0.0202  0.0081  0.0101  0.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.06042281
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438539.72831222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.62297148
  PAW double counting   =     28969.18474195   -29035.74862707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4118.07182679
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.49171806 eV

  energy without entropy =     -640.49171806  energy(sigma->0) =     -640.49171806


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.3180: real time      1.3258
    SETDIJ:  cpu time      0.0283: real time      0.0284
     EDDAV:  cpu time    253.1867: real time    255.3791
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5037: real time      6.5554
    MIXING:  cpu time      0.2035: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    261.2413: real time    263.4944

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.7546898E-01  (-0.2581355E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4385929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.429606      0.000000     -0.813160 electrons x Angstroem
 Tr[quadrupol]     -3253.945316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029969 eV
 added-field ion interaction         18.938118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48487E+00    rms(broyden)= 0.48487E+00
  rms(prec ) = 0.53780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0392
  2.7495  2.5302  2.5302  2.5157  2.5157  2.2295  2.0472  1.5569  1.5569  1.3719
  1.3719  1.4556  1.4556  1.3246  1.0128  1.0128  0.8412  0.8412  0.0385  0.0010
  0.0343  0.0099  0.0825  0.5946  0.5946  1.0304  0.2185  0.3903  0.3903  0.7317
  0.7317  0.7585  0.7585  0.3733  0.4063  0.4811  0.5372  0.9023  0.7918  0.7918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.47741243
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438543.05381841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.63064918
  PAW double counting   =     28962.55018858   -29029.11880812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4114.24172248
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.56718704 eV

  energy without entropy =     -640.56718704  energy(sigma->0) =     -640.56718704


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.3188: real time      1.3279
    SETDIJ:  cpu time      0.0282: real time      0.0283
     EDDAV:  cpu time    290.6368: real time    293.2142
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5508: real time      6.6093
    MIXING:  cpu time      0.1890: real time      0.1907
    --------------------------------------------
      LOOP:  cpu time    298.7250: real time    301.3719

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) :-0.9053688E+00  (-0.9989653E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4730408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.183134      0.000000      0.346636 electrons x Angstroem
 Tr[quadrupol]     -3238.288065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005446 eV
 added-field ion interaction         -8.073003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33160E+00    rms(broyden)= 0.33160E+00
  rms(prec ) = 0.40424E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0402
  2.7869  2.5306  2.5306  2.5197  2.5197  2.2485  2.0311  1.5299  1.5299  1.3557
  1.3557  1.5213  1.3748  1.3748  1.3244  0.9592  0.9592  0.8045  0.8045  0.0232
  0.0089  0.0173  0.0173  0.0889  0.5867  0.5867  1.0248  0.2326  0.4014  0.4014
  0.3281  0.3937  0.5416  0.5416  0.7543  0.7543  0.7141  0.7141  0.8790  0.7898
  0.7898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.49081495
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438495.36133434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.06252676
  PAW double counting   =     28817.50171306   -28884.13218801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4136.22300009
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.47255589 eV

  energy without entropy =     -641.47255589  energy(sigma->0) =     -641.47255589


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.3108: real time      1.3256
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time    240.8107: real time    242.9788
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5610: real time      6.6153
    MIXING:  cpu time      0.1910: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time    248.9220: real time    251.1639

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) :-0.3497969E+00  (-0.1264822E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4579408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.171914      0.000000      0.325399 electrons x Angstroem
 Tr[quadrupol]     -3242.667799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004799 eV
 added-field ion interaction         -7.578388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31918E+00    rms(broyden)= 0.31918E+00
  rms(prec ) = 0.39548E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0491
  2.8408  2.4434  2.4434  2.5738  2.5122  2.2444  2.0366  1.7676  1.7676  1.4863
  1.4863  1.4278  1.4278  1.4133  1.3176  1.0148  1.0148  0.8286  0.8286  0.0171
  0.0111  0.0111  0.0198  0.0809  0.5898  0.5898  0.1949  0.4085  0.4085  0.3851
  0.4235  0.4235  0.8037  0.8037  0.6833  0.6833  0.7360  0.7360  0.8650  0.8650
  0.7223  0.7260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.98607717
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438515.43296094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.21701171
  PAW double counting   =     28860.39835695   -28927.01324058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4117.16650890
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.82235282 eV

  energy without entropy =     -641.82235282  energy(sigma->0) =     -641.82235282


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.3127: real time      1.3221
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    261.3721: real time    263.6161
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5561: real time      6.6000
    MIXING:  cpu time      0.1983: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time    269.4649: real time    271.7636

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) :-0.5245793E+00  (-0.1220943E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4584842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.259464      0.000000      0.491115 electrons x Angstroem
 Tr[quadrupol]     -3244.182186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010932 eV
 added-field ion interaction        -11.437835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33255E+00    rms(broyden)= 0.33255E+00
  rms(prec ) = 0.40735E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0728
  2.7889  2.5712  2.5712  2.5605  2.5605  2.3271  2.1269  2.0228  2.0228  1.5562
  1.5562  1.4929  1.4229  1.3603  1.3603  0.9998  0.9998  0.8416  0.8416  0.0166
  0.0124  0.0124  0.0178  0.0799  0.5801  0.5801  0.1942  0.4182  0.4182  0.3874
  0.4068  0.4068  0.8315  0.8315  0.9407  0.9407  0.8843  0.7076  0.7076  0.6867
  0.6867  0.7439  0.6540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.12049704
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438526.42974995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.26353475
  PAW double counting   =     28855.81611190   -28922.42916062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4102.87707699
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -642.34693210 eV

  energy without entropy =     -642.34693210  energy(sigma->0) =     -642.34693210


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.3143: real time      1.3226
    SETDIJ:  cpu time      0.0291: real time      0.0293
     EDDAV:  cpu time    259.4938: real time    261.8854
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      6.5994: real time      6.6427
    MIXING:  cpu time      0.2091: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time    267.6497: real time    270.0948

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) :-0.9512694E+00  (-0.1618445E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4523157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.386729      0.000000      0.732002 electrons x Angstroem
 Tr[quadrupol]     -3246.848973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024286 eV
 added-field ion interaction        -17.047983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93545E+00    rms(broyden)= 0.93545E+00
  rms(prec ) = 0.10878E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  2.7662  2.5763  2.5763  2.5991  2.5362  2.3424  2.1253  1.9983  1.9983  1.5637
  1.5637  1.5208  1.4195  1.3521  1.3521  0.0278  0.0278  0.0140  0.0140  0.0405
  0.0678  1.0151  1.0151  0.8416  0.8416  0.5809  0.5809  0.2044  0.4295  0.4295
  0.9412  0.9412  0.8333  0.8333  0.8800  0.3775  0.4355  0.4355  0.7041  0.7041
  0.6888  0.6888  0.6504  0.7292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.49699497
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438554.08382953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.27596456
  PAW double counting   =     28832.31279765   -28898.93884686
  entropy T*S    EENTRO =        -0.00862085
  eigenvalues    EBANDS =     -4070.54157324
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.29820152 eV

  energy without entropy =     -643.28958067  energy(sigma->0) =     -643.29389109


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.3146: real time      1.3221
    SETDIJ:  cpu time      0.0265: real time      0.0265
     EDDAV:  cpu time    233.2471: real time    235.2746
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      6.5852: real time      6.6334
    MIXING:  cpu time      0.1984: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time    241.3736: real time    243.4578

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.6654237E-01  (-0.1432153E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4505610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.397964      0.000000      0.753266 electrons x Angstroem
 Tr[quadrupol]     -3245.243280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.025717 eV
 added-field ion interaction        -17.543224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87286E+00    rms(broyden)= 0.87286E+00
  rms(prec ) = 0.10157E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  2.9039  2.6549  2.3902  2.1774  2.1774  2.2032  1.9841  1.6125  1.6125  1.6118
  1.6118  1.4527  1.4527  1.2007  1.2007  0.8441  0.8441  0.1573  0.1573  0.0185
  0.0135  0.0135  0.0654  0.9936  0.8953  0.8953  0.5889  0.5889  0.7109  0.7109
  0.2350  0.4025  0.4025  0.3138  0.8066  0.7045  0.7045  0.4607  0.5982  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.00032272
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438545.00488614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.26122072
  PAW double counting   =     28837.85089281   -28904.47429487
  entropy T*S    EENTRO =        -0.00715875
  eigenvalues    EBANDS =     -4079.04666742
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.23165915 eV

  energy without entropy =     -643.22450040  energy(sigma->0) =     -643.22807977


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.3084: real time      1.3166
    SETDIJ:  cpu time      0.0282: real time      0.0283
     EDDAV:  cpu time    264.1352: real time    266.4141
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6013: real time      6.6551
    MIXING:  cpu time      0.1823: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time    272.2565: real time    274.5990

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) :-0.4584172E+00  (-0.6061358E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4270901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.304562      0.000000      0.576476 electrons x Angstroem
 Tr[quadrupol]     -3253.118401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015062 eV
 added-field ion interaction        -13.425862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17498E+01    rms(broyden)= 0.17498E+01
  rms(prec ) = 0.20431E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0021
  2.8988  2.6565  2.4071  2.1603  2.1603  2.2217  1.9895  1.6096  1.6096  1.6264
  1.6264  1.4510  1.4510  1.1954  1.1954  1.0376  0.8401  0.8401  0.1237  0.1237
  0.0189  0.0189  0.0020  0.0353  0.0653  0.9120  0.9120  0.5883  0.5883  0.7192
  0.7192  0.2828  0.2828  0.4144  0.4144  0.8030  0.7094  0.7094  0.5966  0.5966
  0.4732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.12833999
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438596.41424211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54362518
  PAW double counting   =     28850.93377920   -28917.57652537
  entropy T*S    EENTRO =        -0.00730831
  eigenvalues    EBANDS =     -4032.48665673
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -643.69007637 eV

  energy without entropy =     -643.68276806  energy(sigma->0) =     -643.68642222


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.3101: real time      1.3181
    SETDIJ:  cpu time      0.0311: real time      0.0312
     EDDAV:  cpu time    254.3932: real time    256.6311
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      6.6302: real time      6.6748
    MIXING:  cpu time      0.1979: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time    262.5643: real time    264.8563

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) :-0.1317988E+01  (-0.4602005E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4336004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.373349      0.000000      0.706675 electrons x Angstroem
 Tr[quadrupol]     -3252.475907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022634 eV
 added-field ion interaction        -16.458135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19219E+01    rms(broyden)= 0.19219E+01
  rms(prec ) = 0.22430E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9802
  2.9146  2.6659  2.4071  2.1653  2.1653  2.2195  1.9817  1.5979  1.5979  1.6094
  1.6094  1.4351  1.4351  1.1952  1.1952  0.8426  0.8426  0.0675  0.0675  0.0324
  0.1554  0.1554  0.0103  0.0088  0.0661  0.9888  0.9069  0.9069  0.5895  0.5895
  0.7285  0.7285  0.2804  0.2804  0.4110  0.4110  0.8079  0.7116  0.7116  0.6028
  0.6028  0.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.08849471
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438596.62743812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54631075
  PAW double counting   =     28851.57149195   -28918.21542912
  entropy T*S    EENTRO =        -0.00002467
  eigenvalues    EBANDS =     -4030.56038204
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.00806478 eV

  energy without entropy =     -645.00804011  energy(sigma->0) =     -645.00805245


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.3122: real time      1.3196
    SETDIJ:  cpu time      0.0284: real time      0.0286
     EDDAV:  cpu time    231.3333: real time    233.3356
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5768: real time      6.6218
    MIXING:  cpu time      0.2030: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    239.4553: real time    241.5116

 eigenvalue-minimisations  :  4484
 total energy-change (2. order) : 0.2044117E-01  (-0.6334608E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4325737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.371038      0.000000      0.702302 electrons x Angstroem
 Tr[quadrupol]     -3252.493815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022355 eV
 added-field ion interaction        -16.356292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19236E+01    rms(broyden)= 0.19236E+01
  rms(prec ) = 0.22444E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9721
  2.9236  2.6773  2.3982  2.1142  2.1142  2.1624  1.9536  1.6118  1.6118  1.6435
  1.6435  1.4663  1.4663  1.1847  1.1847  0.3645  0.8473  0.8473  0.9913  0.8850
  0.8850  0.7369  0.7369  0.5934  0.5934  0.2879  0.2879  0.1206  0.1206  0.0224
  0.0107  0.0006  0.0639  0.8005  0.7079  0.7079  0.2634  0.2634  0.4192  0.4192
  0.6039  0.6039  0.4605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.19061742
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438596.51868231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54924975
  PAW double counting   =     28852.48594817   -28919.13015749
  entropy T*S    EENTRO =        -0.00002069
  eigenvalues    EBANDS =     -4030.75349025
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.98762362 eV

  energy without entropy =     -644.98760293  energy(sigma->0) =     -644.98761327


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.3137: real time      1.3229
    SETDIJ:  cpu time      0.0230: real time      0.0232
     EDDAV:  cpu time    257.9583: real time    260.2122
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6284: real time      6.6755
    MIXING:  cpu time      0.2116: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time    266.1363: real time    268.4476

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.2529412E+00  (-0.2835524E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4315700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.358291      0.000000      0.678175 electrons x Angstroem
 Tr[quadrupol]     -3252.478946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020845 eV
 added-field ion interaction        -15.794377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19271E+01    rms(broyden)= 0.19271E+01
  rms(prec ) = 0.22471E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9675
  2.9393  2.6823  2.3847  2.0703  2.0703  2.1542  1.9771  1.6687  1.6687  1.6878
  1.6878  1.6192  1.3321  1.1849  1.1849  0.4067  0.4067  1.0581  0.8244  0.8244
  0.8811  0.8811  0.7683  0.7683  0.3916  0.3916  0.0499  0.0499  0.0151  0.0001
  0.0630  0.1092  0.5805  0.5805  0.2919  0.2919  0.4157  0.4157  0.7983  0.6839
  0.6839  0.5937  0.5937  0.4386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.75404159
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438595.67534971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54445117
  PAW double counting   =     28851.34479230   -28917.98596385
  entropy T*S    EENTRO =        -0.00001186
  eigenvalues    EBANDS =     -4031.90555387
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.73468245 eV

  energy without entropy =     -644.73467059  energy(sigma->0) =     -644.73467652


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.3090: real time      1.3173
    SETDIJ:  cpu time      0.0271: real time      0.0273
     EDDAV:  cpu time    262.5339: real time    264.8178
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5844: real time      6.6295
    MIXING:  cpu time      0.1943: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time    270.6502: real time    272.9890

 eigenvalue-minimisations  :  5260
 total energy-change (2. order) :-0.2389981E+00  (-0.5320250E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4285243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.356602      0.000000      0.674977 electrons x Angstroem
 Tr[quadrupol]     -3253.371031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020649 eV
 added-field ion interaction        -15.719898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19185E+01    rms(broyden)= 0.19185E+01
  rms(prec ) = 0.22396E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9257
  2.6352  2.5533  2.3087  0.8779  2.0496  2.0496  1.7311  1.7311  1.5543  1.5543
  1.5217  1.5217  1.4140  1.0340  0.9055  0.9055  0.8947  0.7452  0.7452  0.7722
  0.7722  0.5813  0.5813  0.1520  0.1520  0.0187  0.0165  0.0165  0.0584  0.5946
  0.5946  0.6155  0.6155  0.4026  0.4026  0.5115  0.4505  0.4505  0.2682  0.2682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82871726
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438599.08160538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.57485395
  PAW double counting   =     28869.81092900   -28936.45863900
  entropy T*S    EENTRO =        -0.00014625
  eigenvalues    EBANDS =     -4028.83670187
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.97368052 eV

  energy without entropy =     -644.97353427  energy(sigma->0) =     -644.97360739


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.3116: real time      1.3199
    SETDIJ:  cpu time      0.0360: real time      0.0361
     EDDAV:  cpu time    260.1253: real time    262.3940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5880: real time      6.6449
    MIXING:  cpu time      0.1972: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time    268.2590: real time    270.5941

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.4531303E+00  (-0.5016054E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4281718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.378020      0.000000      0.715518 electrons x Angstroem
 Tr[quadrupol]     -3250.583853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023204 eV
 added-field ion interaction        -16.664084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19276E+01    rms(broyden)= 0.19276E+01
  rms(prec ) = 0.22464E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9222
  2.6683  2.5519  2.3332  2.0831  2.0831  1.7313  1.7313  1.4804  1.4804  1.5296
  1.5296  0.5258  0.5258  1.2026  1.2026  1.1165  0.9199  0.9199  0.6246  0.6246
  0.7191  0.7191  0.8496  0.0294  0.0083  0.0083  0.0599  0.0599  0.6857  0.6857
  0.5967  0.5967  0.7155  0.2395  0.2395  0.2844  0.4096  0.4096  0.6131  0.5071
  0.5071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.88197560
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438582.39907269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.55551919
  PAW double counting   =     28857.11266738   -28923.76308415
  entropy T*S    EENTRO =        -0.00038945
  eigenvalues    EBANDS =     -4044.09707787
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.52055021 eV

  energy without entropy =     -644.52016076  energy(sigma->0) =     -644.52035548


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.3113: real time      1.3197
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    230.9707: real time    232.9607
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6423: real time      6.6888
    MIXING:  cpu time      0.1960: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time    239.1480: real time    241.1942

 eigenvalue-minimisations  :  4476
 total energy-change (2. order) : 0.3441453E-01  (-0.2820477E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4280824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.375592      0.000000      0.710922 electrons x Angstroem
 Tr[quadrupol]     -3250.635869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022907 eV
 added-field ion interaction        -16.557037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19276E+01    rms(broyden)= 0.19276E+01
  rms(prec ) = 0.22465E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9041
  2.6366  2.5697  2.3294  2.0979  2.0979  1.7523  1.7523  0.5518  0.5518  1.4342
  1.4342  1.5141  1.5141  1.2186  1.2186  1.1614  0.6176  0.6176  0.9208  0.9208
  0.7358  0.7358  0.8077  0.7162  0.7162  0.7320  0.5977  0.5977  0.6144  0.4937
  0.4937  0.4038  0.4038  0.3342  0.2362  0.2362  0.0664  0.0664  0.0287  0.0220
  0.0220  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.98932036
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438582.63167182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.55449849
  PAW double counting   =     28857.03982331   -28923.68973113
  entropy T*S    EENTRO =        -0.00039331
  eigenvalues    EBANDS =     -4043.93689336
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.48613568 eV

  energy without entropy =     -644.48574236  energy(sigma->0) =     -644.48593902


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.3094: real time      1.3182
    SETDIJ:  cpu time      0.0359: real time      0.0361
     EDDAV:  cpu time    263.0520: real time    265.6211
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6579: real time      6.7051
    MIXING:  cpu time      0.2101: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time    271.2663: real time    273.8927

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.1513339E+00  (-0.1044460E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4294035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.387103      0.000000      0.732710 electrons x Angstroem
 Tr[quadrupol]     -3250.515173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024333 eV
 added-field ion interaction        -17.064484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19197E+01    rms(broyden)= 0.19197E+01
  rms(prec ) = 0.22399E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9071
  2.6279  2.6279  2.3319  2.1386  1.8877  1.8877  1.9551  0.7199  1.4970  1.4970
  1.2821  1.2821  1.2808  1.2808  1.0034  1.0034  1.1331  0.9365  0.9365  0.7485
  0.7485  0.8634  0.5974  0.5974  0.3293  0.3293  0.1282  0.1282  0.0234  0.0227
  0.0227  0.0548  0.5367  0.5367  0.5674  0.5674  0.6435  0.6435  0.2791  0.2791
  0.4042  0.4042  0.2416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.48044722
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438581.22347373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.56860131
  PAW double counting   =     28857.48116254   -28924.13494381
  entropy T*S    EENTRO =        -0.00023042
  eigenvalues    EBANDS =     -4044.99794445
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.63746956 eV

  energy without entropy =     -644.63723914  energy(sigma->0) =     -644.63735435


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.3098: real time      1.3182
    SETDIJ:  cpu time      0.0293: real time      0.0293
     EDDAV:  cpu time    256.2433: real time    258.5022
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6328: real time      6.6804
    MIXING:  cpu time      0.2026: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    264.4191: real time    266.7354

 eigenvalue-minimisations  :  5132
 total energy-change (2. order) :-0.2059214E+00  (-0.9167987E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4295180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.411229      0.000000      0.778374 electrons x Angstroem
 Tr[quadrupol]     -3249.017703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027460 eV
 added-field ion interaction        -18.127983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19249E+01    rms(broyden)= 0.19249E+01
  rms(prec ) = 0.22443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9229
  2.6501  2.6501  2.3047  2.1605  1.8394  1.8394  1.9547  1.6902  1.6902  1.2637
  1.2637  1.4807  1.3590  1.3590  0.4009  0.4009  1.1100  1.1100  0.4107  0.4107
  0.7984  0.7984  0.8738  0.8738  0.0834  0.0834  0.0036  0.0176  0.0599  0.0599
  0.8579  0.5832  0.5832  0.6715  0.6715  0.2701  0.2701  0.4632  0.4632  0.5739
  0.5739  0.3556  0.6559  0.6140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.41382049
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438570.25561524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.59944108
  PAW double counting   =     28855.76222464   -28922.41585386
  entropy T*S    EENTRO =        -0.00027889
  eigenvalues    EBANDS =     -4055.13604090
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.84339092 eV

  energy without entropy =     -644.84311202  energy(sigma->0) =     -644.84325147


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.3107: real time      1.3189
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    229.8398: real time    231.8597
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6142: real time      6.6603
    MIXING:  cpu time      0.1979: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time    237.9891: real time    240.0647

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1117512E+00  (-0.2560747E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4291082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.417673      0.000000      0.790573 electrons x Angstroem
 Tr[quadrupol]     -3248.832712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.028328 eV
 added-field ion interaction        -18.412079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19241E+01    rms(broyden)= 0.19241E+01
  rms(prec ) = 0.22437E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9145
  2.5741  2.3179  2.3179  2.0615  2.0615  2.0907  1.5461  1.5461  1.3427  1.3427
  1.5640  1.5640  0.5459  0.4338  1.3059  1.1041  1.1041  0.4999  0.4999  0.7015
  0.7015  0.8304  0.8304  0.8150  0.6403  0.6403  0.0275  0.0108  0.0312  0.0312
  0.0507  0.1452  0.1452  0.6634  0.4812  0.4812  0.5095  0.3380  0.3380  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.12885780
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438569.05802113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.60664171
  PAW double counting   =     28856.08748278   -28922.74165259
  entropy T*S    EENTRO =        -0.00027811
  eigenvalues    EBANDS =     -4056.16708433
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.95514211 eV

  energy without entropy =     -644.95486400  energy(sigma->0) =     -644.95500305


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.3106: real time      1.3178
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time    252.2866: real time    254.4597
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6266: real time      6.6725
    MIXING:  cpu time      0.1930: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time    260.4456: real time    262.6740

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.7397203E+00  (-0.1600551E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4268017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.379204      0.000000      0.717759 electrons x Angstroem
 Tr[quadrupol]     -3248.483178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023350 eV
 added-field ion interaction        -16.716271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17938E+01    rms(broyden)= 0.17938E+01
  rms(prec ) = 0.20915E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  2.5362  2.3079  2.3079  2.0719  2.0719  2.0745  0.9107  0.9107  1.5241  1.5241
  1.5507  1.5507  1.5568  1.5568  1.1987  1.0153  1.0153  0.8254  0.8254  0.4910
  0.4910  0.8911  0.6704  0.6704  0.7931  0.7931  0.0142  0.0029  0.0123  0.0546
  0.1077  0.1077  0.2769  0.2769  0.6613  0.5107  0.5107  0.2601  0.5083  0.5083
  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.82964314
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438562.94179602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53506949
  PAW double counting   =     28876.24310004   -28942.88621721
  entropy T*S    EENTRO =        -0.00700026
  eigenvalues    EBANDS =     -4063.17713276
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.21542181 eV

  energy without entropy =     -644.20842155  energy(sigma->0) =     -644.21192168


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.3112: real time      1.3192
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time    249.7398: real time    251.8619
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      6.5723: real time      6.6176
    MIXING:  cpu time      0.1934: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time    257.8442: real time    260.0217

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1516728E+01  (-0.3534414E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4253870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.468703      0.000000      0.887161 electrons x Angstroem
 Tr[quadrupol]     -3246.311735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035672 eV
 added-field ion interaction        -20.661580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19473E+01    rms(broyden)= 0.19473E+01
  rms(prec ) = 0.22636E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9460
  2.5750  2.2940  2.2940  2.1080  1.9811  1.9811  0.9519  0.9519  1.6773  1.6773
  1.6979  1.5573  1.5573  1.5122  1.1935  1.1935  1.1550  1.0381  0.8430  0.8430
  0.8477  0.6491  0.6491  0.4069  0.4069  0.0163  0.0100  0.0100  0.1070  0.1070
  0.0539  0.7481  0.6422  0.6422  0.6574  0.4360  0.4360  0.3283  0.3283  0.5052
  0.4100  0.2500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.87201158
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438553.55150435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.58554615
  PAW double counting   =     28897.99999497   -28964.65938881
  entropy T*S    EENTRO =        -0.00016582
  eigenvalues    EBANDS =     -4070.16755562
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.73215013 eV

  energy without entropy =     -645.73198430  energy(sigma->0) =     -645.73206721


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.3139: real time      1.3223
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    271.0816: real time    273.4059
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5900: real time      6.6432
    MIXING:  cpu time      0.2059: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time    279.2173: real time    281.6043

 eigenvalue-minimisations  :  5444
 total energy-change (2. order) :-0.2192964E+01  (-0.3068778E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4253764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.583865      0.000000      1.105141 electrons x Angstroem
 Tr[quadrupol]     -3244.058934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055356 eV
 added-field ion interaction        -25.738233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19496E+01    rms(broyden)= 0.19496E+01
  rms(prec ) = 0.22667E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9536
  2.5568  2.2774  2.2774  2.0012  2.0012  2.0098  1.8800  1.8800  1.0358  1.0358
  1.7300  1.5299  1.5299  1.4668  1.1637  1.1637  1.2041  1.0904  0.8251  0.8251
  0.3363  0.3363  0.0187  0.0048  0.0106  0.1031  0.1031  0.0524  0.8270  0.8270
  0.6442  0.6442  0.7087  0.6562  0.6562  0.4439  0.4439  0.2822  0.5197  0.5197
  0.4366  0.4366  0.5099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.77567534
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438543.65607865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64252966
  PAW double counting   =     28911.34050228   -28978.01405316
  entropy T*S    EENTRO =        -0.00002968
  eigenvalues    EBANDS =     -4077.20257209
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.92511453 eV

  energy without entropy =     -647.92508484  energy(sigma->0) =     -647.92509969


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.3130: real time      1.3227
    SETDIJ:  cpu time      0.0295: real time      0.0296
     EDDAV:  cpu time    268.1955: real time    270.4872
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5969: real time      6.6477
    MIXING:  cpu time      0.2105: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time    276.3467: real time    278.7001

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) :-0.4225570E+01  (-0.4005725E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4677710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.754028      0.000000      1.427226 electrons x Angstroem
 Tr[quadrupol]     -3241.299581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092323 eV
 added-field ion interaction        -33.239436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27231E+01    rms(broyden)= 0.27231E+01
  rms(prec ) = 0.31656E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9332
  2.5927  2.2729  2.2729  2.0531  2.0531  2.0198  1.8565  1.8565  1.0562  1.0562
  1.7243  1.5016  1.5016  1.4779  1.1561  1.1561  1.2206  0.9953  0.8145  0.8145
  0.3384  0.3384  0.1026  0.1026  0.0183  0.0183  0.0127  0.0127  0.0523  0.6381
  0.6381  0.8198  0.8198  0.4498  0.4498  0.7365  0.6611  0.6611  0.2837  0.5322
  0.5322  0.4409  0.4409  0.5092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.23750449
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438535.97383599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.72508535
  PAW double counting   =     28926.96448025   -28993.65198925
  entropy T*S    EENTRO =        -0.00432783
  eigenvalues    EBANDS =     -4081.63651357
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -652.15068478 eV

  energy without entropy =     -652.14635695  energy(sigma->0) =     -652.14852086


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.3151: real time      1.3230
    SETDIJ:  cpu time      0.0423: real time      0.0424
     EDDAV:  cpu time    226.3044: real time    228.2649
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6065: real time      6.6605
    MIXING:  cpu time      0.1981: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time    234.4674: real time    236.4908

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.2348126E+00  (-0.3273285E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4652699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.760584      0.000000      1.439634 electrons x Angstroem
 Tr[quadrupol]     -3241.259202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093936 eV
 added-field ion interaction        -33.528425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27241E+01    rms(broyden)= 0.27241E+01
  rms(prec ) = 0.31666E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8808
  2.6230  2.4187  2.0141  2.0141  1.9479  1.8987  1.8003  1.5901  1.3623  1.3623
  1.4377  1.4377  1.2257  1.2257  0.6120  0.6120  0.8742  0.8217  0.8217  0.7276
  0.7276  0.3460  0.3460  0.1027  0.1027  0.0213  0.0213  0.0173  0.0367  0.0745
  0.1436  0.6372  0.6372  0.4902  0.4902  0.3367  0.3367  0.4107  0.5919  0.5354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       112.94690356
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438536.09436720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.73167943
  PAW double counting   =     28927.37330225   -28994.06179851
  entropy T*S    EENTRO =        -0.00433958
  eigenvalues    EBANDS =     -4081.46578914
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -652.38549742 eV

  energy without entropy =     -652.38115783  energy(sigma->0) =     -652.38332763


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.3114: real time      1.3195
    SETDIJ:  cpu time      0.0279: real time      0.0279
     EDDAV:  cpu time    265.8072: real time    268.0445
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5227: real time      6.5696
    MIXING:  cpu time      0.1906: real time      0.1922
    --------------------------------------------
      LOOP:  cpu time    273.8615: real time    276.1554

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.7073423E+01  (-0.6160230E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4238235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.409454      0.000000      0.775016 electrons x Angstroem
 Tr[quadrupol]     -3248.922816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027224 eV
 added-field ion interaction        -18.049771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19586E+01    rms(broyden)= 0.19586E+01
  rms(prec ) = 0.22748E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8828
  2.6344  2.4367  2.0048  2.0048  1.9243  1.9243  1.8037  1.5342  1.5342  1.5393
  1.4007  1.4007  1.3158  0.8945  0.8945  0.9482  0.9482  0.9465  0.7390  0.7390
  0.4716  0.4716  0.1053  0.3004  0.3004  0.0397  0.0533  0.0533  0.0050  0.0348
  0.0965  0.1304  0.2860  0.4413  0.4413  0.6125  0.6125  0.3979  0.6672  0.5649
  0.5402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.49226937
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438572.01159243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48821721
  PAW double counting   =     28867.45684050   -28934.09636759
  entropy T*S    EENTRO =        -0.00000081
  eigenvalues    EBANDS =     -4053.83035202
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.31207398 eV

  energy without entropy =     -645.31207318  energy(sigma->0) =     -645.31207358


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.3120: real time      1.3212
    SETDIJ:  cpu time      0.0340: real time      0.0341
     EDDAV:  cpu time    228.3718: real time    230.3640
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5663: real time      6.6106
    MIXING:  cpu time      0.1989: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time    236.4840: real time    238.5308

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.1557079E+01  (-0.1082849E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4300869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.458757      0.000000      0.868337 electrons x Angstroem
 Tr[quadrupol]     -3248.517816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.034174 eV
 added-field ion interaction        -20.223164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19827E+01    rms(broyden)= 0.19827E+01
  rms(prec ) = 0.22970E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8962
  2.6352  2.3667  2.0546  2.0546  1.7067  1.7067  1.9108  1.9108  1.8089  1.5670
  1.4270  1.4270  1.2390  0.9828  0.9828  0.9960  0.9960  0.9824  0.5286  0.5286
  0.7447  0.7447  0.3273  0.3273  0.0731  0.1130  0.1130  0.0175  0.0175  0.0400
  0.0778  0.1717  0.3138  0.3138  0.4316  0.4316  0.6473  0.6473  0.7107  0.4377
  0.5626  0.5626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.31192562
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438572.74477828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48605639
  PAW double counting   =     28864.15734822   -28930.79206059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4052.47655601
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.86915287 eV

  energy without entropy =     -646.86915287  energy(sigma->0) =     -646.86915287


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.3134: real time      1.3204
    SETDIJ:  cpu time      0.0275: real time      0.0276
     EDDAV:  cpu time    266.4840: real time    269.1509
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5893: real time      6.6355
    MIXING:  cpu time      0.2017: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    274.6175: real time    277.3387

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) :-0.1635769E+01  (-0.1431146E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4316418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.529943      0.000000      1.003077 electrons x Angstroem
 Tr[quadrupol]     -3247.490726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045603 eV
 added-field ion interaction        -23.361213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19908E+01    rms(broyden)= 0.19908E+01
  rms(prec ) = 0.23061E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  2.6377  2.3260  2.1299  2.1299  1.9790  1.9790  1.7994  1.7994  1.7012  1.5179
  1.5179  1.5708  1.0914  1.0914  1.1601  0.9550  0.9550  0.9348  0.7048  0.7048
  0.7306  0.7306  0.4132  0.4132  0.0532  0.0196  0.0196  0.1311  0.1311  0.2185
  0.2185  0.0403  0.0695  0.7186  0.7186  0.6007  0.6007  0.2812  0.4830  0.4830
  0.6813  0.5389  0.3923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.16244841
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438570.70011875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49166342
  PAW double counting   =     28860.70200305   -28927.33771941
  entropy T*S    EENTRO =        -0.00073741
  eigenvalues    EBANDS =     -4053.01137338
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.50492229 eV

  energy without entropy =     -648.50418489  energy(sigma->0) =     -648.50455359


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.3196: real time      1.3279
    SETDIJ:  cpu time      0.0378: real time      0.0380
     EDDAV:  cpu time    254.1571: real time    256.3531
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5931: real time      6.6928
    MIXING:  cpu time      0.2106: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time    262.3194: real time    264.6247

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) :-0.2699501E+01  (-0.2167146E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4666791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.648824      0.000000      1.228096 electrons x Angstroem
 Tr[quadrupol]     -3243.911637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068358 eV
 added-field ion interaction        -28.601782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27072E+01    rms(broyden)= 0.27072E+01
  rms(prec ) = 0.31478E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8993
  2.6353  2.3285  2.1507  2.1507  1.9521  1.9521  1.8284  1.8284  1.7124  1.5053
  1.5053  1.5137  1.1198  1.1198  1.1409  1.0333  0.9461  0.9461  0.7238  0.7238
  0.7832  0.7832  0.3844  0.3844  0.1657  0.1657  0.0423  0.0423  0.0168  0.0038
  0.0401  0.0979  0.2338  0.2338  0.5693  0.5693  0.6982  0.6982  0.2430  0.6853
  0.4924  0.4924  0.5329  0.3927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.89912400
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438555.96109846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.47404688
  PAW double counting   =     28853.90057827   -28920.53183952
  entropy T*S    EENTRO =        -0.00615683
  eigenvalues    EBANDS =     -4065.16798971
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -651.20442359 eV

  energy without entropy =     -651.19826676  energy(sigma->0) =     -651.20134518


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.3147: real time      1.3220
    SETDIJ:  cpu time      0.0312: real time      0.0313
     EDDAV:  cpu time    237.8964: real time    239.9797
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6285: real time      6.6770
    MIXING:  cpu time      0.1904: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time    246.0625: real time    248.2026

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.6981080E+00  (-0.1385126E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4664217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.610788      0.000000      1.156101 electrons x Angstroem
 Tr[quadrupol]     -3245.700025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060578 eV
 added-field ion interaction        -26.925058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27057E+01    rms(broyden)= 0.27057E+01
  rms(prec ) = 0.31467E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8908
  2.5173  2.3288  2.2182  2.0525  2.0525  1.8773  1.8773  1.8178  1.4871  1.4871
  1.1817  1.1817  0.9877  0.9877  1.0885  0.7809  0.7809  0.8449  0.7110  0.7110
  0.7532  0.7532  0.4826  0.4826  0.6988  0.5274  0.5274  0.0460  0.0371  0.0371
  0.0027  0.1885  0.1885  0.0572  0.1541  0.1541  0.2953  0.2953  0.4891  0.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.58362797
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438566.02492412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.45228717
  PAW double counting   =     28855.57344169   -28922.20116334
  entropy T*S    EENTRO =        -0.00632955
  eigenvalues    EBANDS =     -4056.07216718
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.50631558 eV

  energy without entropy =     -650.49998603  energy(sigma->0) =     -650.50315080


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.3153: real time      1.3226
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    278.8190: real time    281.1651
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5458: real time      6.5960
    MIXING:  cpu time      0.1918: real time      0.1932
    --------------------------------------------
      LOOP:  cpu time    286.8996: real time    289.3048

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) : 0.3351285E+01  (-0.2616455E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4281771 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.497050      0.000000      0.940817 electrons x Angstroem
 Tr[quadrupol]     -3243.670641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.040118 eV
 added-field ion interaction        -21.911186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20121E+01    rms(broyden)= 0.20121E+01
  rms(prec ) = 0.23231E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9041
  2.5167  2.3349  2.0877  2.0877  2.1928  2.0059  1.8104  1.8104  1.5762  1.5762
  1.3859  1.3859  0.9810  0.9810  1.1410  0.8527  0.8527  0.4646  0.4646  0.2233
  0.2233  0.0399  0.0319  0.0319  0.0065  0.0573  0.1350  0.2104  0.2104  0.7031
  0.7031  0.6020  0.6020  0.8035  0.7459  0.7459  0.5807  0.5807  0.6356  0.3957
  0.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.61796043
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438545.35639492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.44113422
  PAW double counting   =     28865.76148255   -28932.37229994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4078.43582421
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.15503009 eV

  energy without entropy =     -647.15503009  energy(sigma->0) =     -647.15503009


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.3120: real time      1.3218
    SETDIJ:  cpu time      0.0270: real time      0.0271
     EDDAV:  cpu time    257.6191: real time    259.9101
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5672: real time      6.6152
    MIXING:  cpu time      0.1979: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time    265.7247: real time    268.0750

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) :-0.3799594E+01  (-0.6688203E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4505856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.676323      0.000000      1.280145 electrons x Angstroem
 Tr[quadrupol]     -3237.861196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074275 eV
 added-field ion interaction        -29.813999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26915E+01    rms(broyden)= 0.26915E+01
  rms(prec ) = 0.31259E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8851
  2.5115  2.3328  2.0835  2.0835  2.2076  2.0019  1.8282  1.8282  1.5664  1.5664
  1.3720  1.3720  0.9680  0.9680  1.1529  0.8951  0.8951  0.4743  0.4743  0.7762
  0.7375  0.7375  0.6706  0.6706  0.6067  0.6067  0.6415  0.6131  0.6131  0.2233
  0.2233  0.0501  0.0440  0.0440  0.0022  0.0335  0.0535  0.1358  0.2119  0.2119
  0.3909  0.2953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.68099027
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438517.42540318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49207263
  PAW double counting   =     28850.51639122   -28917.11856816
  entropy T*S    EENTRO =        -0.00351578
  eigenvalues    EBANDS =     -4102.28550244
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.95462366 eV

  energy without entropy =     -650.95110789  energy(sigma->0) =     -650.95286577


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.3145: real time      1.3228
    SETDIJ:  cpu time      0.0438: real time      0.0439
     EDDAV:  cpu time    231.9286: real time    233.9412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6256: real time      6.6918
    MIXING:  cpu time      0.1995: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time    240.1136: real time    242.2024

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.9063423E+00  (-0.2984140E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4450400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.632481      0.000000      1.197162 electrons x Angstroem
 Tr[quadrupol]     -3239.687774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064958 eV
 added-field ion interaction        -27.881352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25475E+01    rms(broyden)= 0.25475E+01
  rms(prec ) = 0.29630E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8853
  2.5127  2.1223  2.1223  2.3326  2.1776  1.9911  1.8461  1.8461  1.6063  1.6063
  1.3819  1.3819  1.1489  1.1489  1.1476  0.8333  0.8333  0.8537  0.7180  0.7180
  0.6360  0.6360  0.7206  0.7206  0.5135  0.5135  0.6280  0.5815  0.5815  0.2492
  0.2492  0.0365  0.0278  0.0278  0.0055  0.1587  0.1587  0.3963  0.0611  0.1647
  0.1647  0.2544  0.2544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.62295447
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438526.71392569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49033480
  PAW double counting   =     28854.13443293   -28920.73352517
  entropy T*S    EENTRO =        -0.01068209
  eigenvalues    EBANDS =     -4094.02678237
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.04828135 eV

  energy without entropy =     -650.03759927  energy(sigma->0) =     -650.04294031


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.3132: real time      1.3233
    SETDIJ:  cpu time      0.0273: real time      0.0273
     EDDAV:  cpu time    269.6149: real time    271.9197
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6068: real time      6.6564
    MIXING:  cpu time      0.2088: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time    277.7719: real time    280.1378

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.1460322E+01  (-0.5311611E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4297561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.575044      0.000000      1.088444 electrons x Angstroem
 Tr[quadrupol]     -3241.598010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053696 eV
 added-field ion interaction        -25.349368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20646E+01    rms(broyden)= 0.20646E+01
  rms(prec ) = 0.23858E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9011
  2.5272  2.3217  2.1330  2.1330  1.9725  1.9725  1.9824  2.0188  1.6596  1.6596
  1.2693  1.2693  1.4931  1.4931  1.1378  0.8143  0.8143  0.8952  0.8311  0.8311
  0.7254  0.7254  0.8229  0.5799  0.5799  0.6542  0.6542  0.6154  0.1661  0.1661
  0.0434  0.0321  0.0321  0.0007  0.0597  0.2094  0.2094  0.3118  0.3118  0.1818
  0.1818  0.4673  0.3453  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.16620042
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438535.93244620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.46054473
  PAW double counting   =     28861.06583576   -28927.66032104
  entropy T*S    EENTRO =        -0.00410786
  eigenvalues    EBANDS =     -4085.87257740
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.58795981 eV

  energy without entropy =     -648.58385195  energy(sigma->0) =     -648.58590588


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.3163: real time      1.3236
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    267.8801: real time    270.1839
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.7085: real time      6.7595
    MIXING:  cpu time      0.1973: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time    276.1302: real time    278.4934

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.1607100E+01  (-0.2464601E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4468380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.631236      0.000000      1.194806 electrons x Angstroem
 Tr[quadrupol]     -3242.729530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064702 eV
 added-field ion interaction        -27.826474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26779E+01    rms(broyden)= 0.26779E+01
  rms(prec ) = 0.31150E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8866
  2.4895  2.3242  2.1585  2.0788  2.0788  1.8783  1.8783  1.7392  1.7392  1.1747
  1.1747  1.2880  1.2880  1.1380  1.1380  0.8911  0.8911  0.7019  0.7019  0.7332
  0.7332  0.7349  0.6681  0.6681  0.5121  0.1425  0.1425  0.0163  0.0025  0.0552
  0.0552  0.2155  0.2155  0.1719  0.1719  0.2855  0.2855  0.2417  0.3035  0.3583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.67808739
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438547.21833003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.47712379
  PAW double counting   =     28861.85579907   -28928.44918885
  entropy T*S    EENTRO =        -0.00245626
  eigenvalues    EBANDS =     -4073.72500626
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.19505936 eV

  energy without entropy =     -650.19260311  energy(sigma->0) =     -650.19383123


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.3145: real time      1.3241
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time    267.6713: real time    269.9759
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      6.5770: real time      6.6322
    MIXING:  cpu time      0.1868: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time    275.7740: real time    278.1450

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.1683571E+01  (-0.5356697E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4484751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.665544      0.000000      1.259742 electrons x Angstroem
 Tr[quadrupol]     -3241.741753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071927 eV
 added-field ion interaction        -29.338822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26964E+01    rms(broyden)= 0.26964E+01
  rms(prec ) = 0.31319E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  2.4924  2.2773  2.2773  2.0895  2.0495  2.0495  1.8294  1.8294  1.6839  1.4110
  1.4110  1.1091  1.1091  1.1214  1.1214  1.0398  0.8346  0.8346  0.7164  0.7164
  0.7412  0.7412  0.6472  0.6472  0.6928  0.2921  0.2921  0.0438  0.1413  0.1413
  0.0086  0.0403  0.0403  0.1708  0.1708  0.5087  0.3339  0.3339  0.2305  0.2696
  0.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.15851603
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438545.25736175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53951397
  PAW double counting   =     28856.73646090   -28923.34093980
  entropy T*S    EENTRO =        -0.00314470
  eigenvalues    EBANDS =     -4075.90058650
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -651.87863009 eV

  energy without entropy =     -651.87548539  energy(sigma->0) =     -651.87705774


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.3116: real time      1.3203
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time    236.6193: real time    238.7187
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5759: real time      6.6267
    MIXING:  cpu time      0.1993: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time    244.7336: real time    246.8938

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.1433704E+00  (-0.1768563E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4466176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.661310      0.000000      1.251728 electrons x Angstroem
 Tr[quadrupol]     -3242.055932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071014 eV
 added-field ion interaction        -29.152181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26984E+01    rms(broyden)= 0.26984E+01
  rms(prec ) = 0.31337E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8989
  2.4892  2.3363  2.2402  2.2402  2.0890  2.0890  1.7884  1.7884  1.6694  1.1925
  1.1925  1.4098  1.4098  1.1148  1.1148  1.0335  0.8458  0.8458  0.7361  0.7361
  0.7921  0.7921  0.6153  0.6153  0.6720  0.0695  0.1318  0.1318  0.0067  0.0440
  0.0440  0.1659  0.1659  0.2734  0.2734  0.5087  0.5087  0.4006  0.4006  0.2112
  0.2846  0.2846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.34606839
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438546.26965944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.56835530
  PAW double counting   =     28861.69271092   -28928.29835059
  entropy T*S    EENTRO =        -0.00326061
  eigenvalues    EBANDS =     -4075.24677618
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -652.02200044 eV

  energy without entropy =     -652.01873983  energy(sigma->0) =     -652.02037013


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.3117: real time      1.3202
    SETDIJ:  cpu time      0.0258: real time      0.0261
     EDDAV:  cpu time    253.0108: real time    255.1247
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5975: real time      6.6479
    MIXING:  cpu time      0.2044: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time    261.1512: real time    263.3254

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.9050182E+00  (-0.4838331E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4438600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.615445      0.000000      1.164915 electrons x Angstroem
 Tr[quadrupol]     -3243.094130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061505 eV
 added-field ion interaction        -27.130329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26962E+01    rms(broyden)= 0.26962E+01
  rms(prec ) = 0.31311E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9004
  2.4992  2.3068  2.3068  2.1342  2.1342  1.8386  1.8386  1.8468  1.8468  1.4586
  1.4586  1.2483  1.2483  0.9375  0.9375  0.8732  0.8732  1.0776  1.0776  0.7185
  0.7185  0.7801  0.6684  0.6684  0.7176  0.6604  0.6604  0.5032  0.0731  0.1162
  0.1162  0.0052  0.0651  0.0651  0.1612  0.1612  0.2372  0.2372  0.1645  0.3042
  0.3042  0.2911  0.3765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.37743003
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438549.49870577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.57269681
  PAW double counting   =     28866.50627287   -28933.10575770
  entropy T*S    EENTRO =        -0.00340213
  eigenvalues    EBANDS =     -4073.15442812
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -651.11698223 eV

  energy without entropy =     -651.11358010  energy(sigma->0) =     -651.11528117


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.3113: real time      1.3234
    SETDIJ:  cpu time      0.0255: real time      0.0255
     EDDAV:  cpu time    266.4850: real time    268.7970
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6635: real time      6.7122
    MIXING:  cpu time      0.2083: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time    274.6953: real time    277.0701

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.9794946E+00  (-0.2277547E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4401978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.555063      0.000000      1.050625 electrons x Angstroem
 Tr[quadrupol]     -3245.314298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.050029 eV
 added-field ion interaction        -24.468574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26927E+01    rms(broyden)= 0.26927E+01
  rms(prec ) = 0.31284E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9042
  2.5001  2.3628  2.3628  2.1564  2.1564  1.9251  1.9251  1.8200  1.8200  1.6399
  1.6399  1.1055  1.1055  0.9314  0.9314  1.1326  1.1326  0.9175  0.9175  0.7205
  0.7205  0.8411  0.6270  0.6270  0.7706  0.6637  0.6637  0.0804  0.5062  0.4187
  0.4187  0.2717  0.2717  0.1359  0.1359  0.1547  0.1547  0.0146  0.0380  0.0537
  0.1607  0.2449  0.2449  0.3608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.05066075
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438556.01472049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.59146001
  PAW double counting   =     28877.81184499   -28944.40316371
  entropy T*S    EENTRO =        -0.00323870
  eigenvalues    EBANDS =     -4068.35924224
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.13748762 eV

  energy without entropy =     -650.13424892  energy(sigma->0) =     -650.13586827


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.3096: real time      1.3197
    SETDIJ:  cpu time      0.0273: real time      0.0274
     EDDAV:  cpu time    241.7174: real time    243.8344
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6503: real time      6.6947
    MIXING:  cpu time      0.1961: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time    249.9017: real time    252.0749

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.3409494E+00  (-0.8832795E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4365123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.530490      0.000000      1.004113 electrons x Angstroem
 Tr[quadrupol]     -3246.158455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045697 eV
 added-field ion interaction        -23.385323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26222E+01    rms(broyden)= 0.26222E+01
  rms(prec ) = 0.30491E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8784
  2.4697  2.2902  2.2902  2.2319  2.2319  1.9485  1.9485  1.7633  1.7633  1.4594
  1.3039  1.1084  1.1084  1.0090  0.7953  0.7953  0.7803  0.7803  0.6732  0.6732
  0.6986  0.6009  0.6009  0.5254  0.4480  0.4480  0.2894  0.2894  0.0683  0.1315
  0.1315  0.0035  0.0511  0.0511  0.1800  0.1800  0.3916  0.2604  0.1594  0.2029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.13824394
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438559.04701018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.60400034
  PAW double counting   =     28882.33952389   -28948.92854607
  entropy T*S    EENTRO =        -0.00712675
  eigenvalues    EBANDS =     -4066.08453513
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.79653817 eV

  energy without entropy =     -649.78941142  energy(sigma->0) =     -649.79297480


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.3131: real time      1.3204
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    250.0117: real time    252.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6089: real time      6.6573
    MIXING:  cpu time      0.1866: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time    258.1486: real time    260.3350

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.8441879E+00  (-0.2193471E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4277820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.573006      0.000000      1.084588 electrons x Angstroem
 Tr[quadrupol]     -3240.758060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053316 eV
 added-field ion interaction        -25.259547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22027E+01    rms(broyden)= 0.22027E+01
  rms(prec ) = 0.25595E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8737
  2.3418  2.3418  2.4479  2.2303  2.2303  1.9266  1.9266  1.7685  1.7685  1.5711
  1.3293  1.1032  1.1032  1.0460  0.8408  0.8408  0.7211  0.7211  0.8319  0.6701
  0.6701  0.1727  0.6283  0.6283  0.4029  0.4029  0.5321  0.4555  0.4555  0.0733
  0.0107  0.0107  0.1072  0.1072  0.1596  0.1596  0.1063  0.2518  0.2518  0.2716
  0.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.25640180
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438526.44092637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53331011
  PAW double counting   =     28867.51904699   -28934.11254395
  entropy T*S    EENTRO =        -0.01053073
  eigenvalues    EBANDS =     -4095.88601991
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.95235028 eV

  energy without entropy =     -648.94181954  energy(sigma->0) =     -648.94708491


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.3131: real time      1.3212
    SETDIJ:  cpu time      0.0261: real time      0.0261
     EDDAV:  cpu time    239.1318: real time    241.1938
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      6.5867: real time      6.6341
    MIXING:  cpu time      0.2001: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    247.2593: real time    249.3784

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) : 0.4963774E-01  (-0.8580154E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4279364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.579475      0.000000      1.096832 electrons x Angstroem
 Tr[quadrupol]     -3239.808734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.054526 eV
 added-field ion interaction        -25.544710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22303E+01    rms(broyden)= 0.22303E+01
  rms(prec ) = 0.25943E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8712
  2.4506  2.3002  2.3002  2.2289  2.2289  1.9282  1.9282  1.7841  1.7841  1.5682
  1.3412  1.1761  1.1761  1.1131  0.8333  0.8333  0.2207  0.2207  0.8256  0.5042
  0.5042  0.7045  0.7045  0.6525  0.6525  0.6307  0.6307  0.5195  0.4677  0.4677
  0.3091  0.3091  0.0089  0.0089  0.0739  0.0739  0.1682  0.1682  0.2989  0.2089
  0.1353  0.1471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.97002809
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438519.69130311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52975140
  PAW double counting   =     28866.42790630   -28933.01990416
  entropy T*S    EENTRO =        -0.01217970
  eigenvalues    EBANDS =     -4102.29592313
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.90271254 eV

  energy without entropy =     -648.89053283  energy(sigma->0) =     -648.89662269


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.3109: real time      1.3185
    SETDIJ:  cpu time      0.0284: real time      0.0284
     EDDAV:  cpu time    270.2174: real time    272.6035
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5921: real time      6.6368
    MIXING:  cpu time      0.2015: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    278.3513: real time    280.7908

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1252420E-01  (-0.3621078E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4286039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.576082      0.000000      1.090410 electrons x Angstroem
 Tr[quadrupol]     -3239.285693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053890 eV
 added-field ion interaction        -25.395140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22778E+01    rms(broyden)= 0.22778E+01
  rms(prec ) = 0.26524E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8776
  2.4440  2.2955  2.2955  2.2262  2.2262  1.9275  1.9275  1.7554  1.7554  1.5963
  1.3603  1.2273  1.2273  0.5068  0.5068  1.0808  0.8736  0.8736  0.6297  0.6297
  0.7638  0.7638  0.8479  0.5626  0.5626  0.6461  0.6461  0.5311  0.5311  0.4275
  0.3288  0.3288  0.1692  0.1692  0.0276  0.0017  0.0558  0.0558  0.1687  0.1687
  0.2690  0.2081  0.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.12023500
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438514.24813170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54156305
  PAW double counting   =     28867.07233844   -28933.66144194
  entropy T*S    EENTRO =        -0.01292396
  eigenvalues    EBANDS =     -4107.89073900
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.89018834 eV

  energy without entropy =     -648.87726438  energy(sigma->0) =     -648.88372636


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.3130: real time      1.3206
    SETDIJ:  cpu time      0.0251: real time      0.0253
     EDDAV:  cpu time    235.5256: real time    237.5387
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6710: real time      6.7181
    MIXING:  cpu time      0.2135: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time    243.7495: real time    245.8186

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2701152E-01  (-0.1867169E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4280319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.575008      0.000000      1.088377 electrons x Angstroem
 Tr[quadrupol]     -3239.119814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053689 eV
 added-field ion interaction        -25.347802 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22679E+01    rms(broyden)= 0.22679E+01
  rms(prec ) = 0.26409E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  2.3208  2.3208  2.4296  2.2284  2.2284  1.9266  1.9266  1.7646  1.7646  1.6215
  1.3603  1.2320  1.2320  0.5588  0.5588  1.0808  0.8778  0.8778  0.6505  0.6505
  0.8493  0.7604  0.7604  0.6456  0.6456  0.5626  0.5626  0.5504  0.5504  0.0824
  0.0824  0.1731  0.1731  0.0063  0.0221  0.3305  0.3305  0.1065  0.1065  0.1715
  0.1715  0.2091  0.3631  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.16777334
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438512.76919725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54404617
  PAW double counting   =     28867.49894023   -28934.08773974
  entropy T*S    EENTRO =        -0.01290324
  eigenvalues    EBANDS =     -4109.39300811
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.86317682 eV

  energy without entropy =     -648.85027358  energy(sigma->0) =     -648.85672520


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.3131: real time      1.3221
    SETDIJ:  cpu time      0.0340: real time      0.0343
     EDDAV:  cpu time    237.5641: real time    239.6680
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6590: real time      6.7095
    MIXING:  cpu time      0.1933: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    245.7652: real time    247.9297

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.1578897E-02  (-0.1602721E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4281079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.575066      0.000000      1.088487 electrons x Angstroem
 Tr[quadrupol]     -3239.378432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053700 eV
 added-field ion interaction        -25.350365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22649E+01    rms(broyden)= 0.22649E+01
  rms(prec ) = 0.26373E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8666
  2.1232  2.1232  2.2457  1.2611  1.2611  2.0474  2.0185  1.8447  1.8447  1.7745
  1.5841  1.3282  1.3282  0.9877  0.9877  1.0505  0.7204  0.7204  0.7984  0.7262
  0.7262  0.6123  0.6123  0.4295  0.4295  0.5891  0.4407  0.4407  0.0055  0.0055
  0.0432  0.0432  0.0900  0.0900  0.3234  0.1873  0.1873  0.1989  0.1989  0.2349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.16519971
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438514.81950873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53995071
  PAW double counting   =     28866.79809677   -28933.38680385
  entropy T*S    EENTRO =        -0.01283103
  eigenvalues    EBANDS =     -4107.33777108
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.86475571 eV

  energy without entropy =     -648.85192468  energy(sigma->0) =     -648.85834020


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.3174: real time      1.3250
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time    259.8902: real time    262.1252
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5355: real time      6.5825
    MIXING:  cpu time      0.1883: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time    267.9566: real time    270.2473

 eigenvalue-minimisations  :  5176
 total energy-change (2. order) : 0.3266360E+01  (-0.1649035E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4057878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.534398      0.000000      1.011509 electrons x Angstroem
 Tr[quadrupol]     -3237.121278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046373 eV
 added-field ion interaction        -23.557590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19127E+01    rms(broyden)= 0.19127E+01
  rms(prec ) = 0.22286E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8695
  2.0908  2.0908  2.2967  1.3623  1.3623  2.0413  2.0004  1.8025  1.8025  1.8233
  1.6354  1.3811  1.3811  1.0849  1.0849  0.9916  0.8517  0.8517  0.7614  0.7614
  0.4989  0.4989  0.6124  0.6124  0.6216  0.5124  0.5124  0.3326  0.3326  0.3261
  0.3261  0.1888  0.1888  0.2088  0.1006  0.1006  0.1119  0.0368  0.0368  0.0035
  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.96530067
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438500.63649349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48563851
  PAW double counting   =     28879.16571934   -28945.75406277
  entropy T*S    EENTRO =        -0.00280593
  eigenvalues    EBANDS =     -4120.01060370
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.59839560 eV

  energy without entropy =     -645.59558967  energy(sigma->0) =     -645.59699263


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.3142: real time      1.3231
    SETDIJ:  cpu time      0.0248: real time      0.0250
     EDDAV:  cpu time    231.4831: real time    233.5479
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6069: real time      6.6546
    MIXING:  cpu time      0.1940: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time    239.6244: real time    241.7473

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.8758005E-01  (-0.1828580E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4044557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.524744      0.000000      0.993237 electrons x Angstroem
 Tr[quadrupol]     -3237.303303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044713 eV
 added-field ion interaction        -23.132043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18954E+01    rms(broyden)= 0.18954E+01
  rms(prec ) = 0.22125E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8661
  2.2964  2.0854  2.0854  2.0652  2.0652  1.4110  1.4110  1.7950  1.7950  1.8166
  1.6927  1.3720  1.3720  0.9573  0.9573  0.9748  0.9748  0.8458  0.7976  0.7976
  0.6310  0.6310  0.6761  0.6761  0.3683  0.3683  0.6080  0.4773  0.4773  0.3444
  0.3444  0.2151  0.2151  0.1962  0.1696  0.1696  0.0592  0.0592  0.0049  0.0212
  0.0212  0.0753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.39250807
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438499.60735493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48818499
  PAW double counting   =     28877.92076587   -28944.50842313
  entropy T*S    EENTRO =        -0.00307880
  eigenvalues    EBANDS =     -4121.55748948
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.68597565 eV

  energy without entropy =     -645.68289684  energy(sigma->0) =     -645.68443625


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.3150: real time      1.3225
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time    253.6205: real time    255.7806
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5514: real time      6.5969
    MIXING:  cpu time      0.2051: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time    261.7199: real time    263.9341

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7642175E-01  (-0.9100733E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4047304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.526386      0.000000      0.996345 electrons x Angstroem
 Tr[quadrupol]     -3237.374804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044993 eV
 added-field ion interaction        -23.204416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18944E+01    rms(broyden)= 0.18944E+01
  rms(prec ) = 0.22115E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8719
  1.6148  1.6148  2.0959  2.0959  2.3007  2.0575  2.0575  1.8035  1.8035  1.8482
  1.6961  1.4053  1.4053  0.8945  0.8945  1.0119  1.0119  0.7346  0.7346  0.8444
  0.7691  0.7691  0.6992  0.6992  0.4265  0.4265  0.5825  0.5171  0.5171  0.3459
  0.3459  0.0493  0.0493  0.0061  0.0061  0.1964  0.1964  0.0703  0.0703  0.0998
  0.2999  0.2402  0.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.31985462
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438500.71184263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48312543
  PAW double counting   =     28877.91365357   -28944.50138169
  entropy T*S    EENTRO =        -0.00307673
  eigenvalues    EBANDS =     -4120.29879823
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.60955390 eV

  energy without entropy =     -645.60647716  energy(sigma->0) =     -645.60801553


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.3135: real time      1.3214
    SETDIJ:  cpu time      0.0299: real time      0.0301
     EDDAV:  cpu time    242.6419: real time    244.8336
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5963: real time      6.6640
    MIXING:  cpu time      0.2103: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time    250.7933: real time    253.0620

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) :-0.3191639E-01  (-0.8524958E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4046051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.525417      0.000000      0.994511 electrons x Angstroem
 Tr[quadrupol]     -3237.366369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044828 eV
 added-field ion interaction        -23.161711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18939E+01    rms(broyden)= 0.18939E+01
  rms(prec ) = 0.22110E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8916
  1.8458  1.8458  2.3205  2.0990  2.0990  2.0531  2.0531  1.8503  1.8503  1.8455
  1.7113  1.4136  1.4136  0.9775  0.9775  1.1284  1.1284  0.9156  0.9156  0.8102
  0.4669  0.4669  0.6806  0.6806  0.6745  0.6745  0.6717  0.4674  0.4674  0.4509
  0.4509  0.0304  0.0304  0.0002  0.1090  0.1090  0.0520  0.0520  0.1900  0.1900
  0.1833  0.2353  0.3355  0.3052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.36272536
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438500.35833373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48493100
  PAW double counting   =     28878.03236207   -28944.61976280
  entropy T*S    EENTRO =        -0.00306402
  eigenvalues    EBANDS =     -4120.72923995
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.64147029 eV

  energy without entropy =     -645.63840627  energy(sigma->0) =     -645.63993828


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.3105: real time      1.3202
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    266.6106: real time    268.9235
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5900: real time      6.6501
    MIXING:  cpu time      0.1900: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time    274.7289: real time    277.1128

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.1361331E+01  (-0.1318593E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4051324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.507369      0.000000      0.960348 electrons x Angstroem
 Tr[quadrupol]     -3238.292218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041801 eV
 added-field ion interaction        -22.366074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19110E+01    rms(broyden)= 0.19110E+01
  rms(prec ) = 0.22275E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8742
  2.1772  2.1772  2.3169  2.2305  1.7050  1.7050  1.8403  1.6658  1.6658  1.6262
  1.1115  1.1115  1.0473  1.0473  1.0648  1.0648  1.0679  1.0679  0.8528  0.6956
  0.6956  0.4429  0.4429  0.5828  0.5828  0.4613  0.4613  0.1279  0.1279  0.0090
  0.0107  0.0384  0.0384  0.3573  0.3573  0.1365  0.1931  0.1931  0.2337  0.2337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.16138959
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438498.98656996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53177969
  PAW double counting   =     28880.15792618   -28946.73628483
  entropy T*S    EENTRO =        -0.00302242
  eigenvalues    EBANDS =     -4124.31693147
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.00280145 eV

  energy without entropy =     -646.99977903  energy(sigma->0) =     -647.00129024


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.3118: real time      1.3197
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time    271.8491: real time    274.2276
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6040: real time      6.6520
    MIXING:  cpu time      0.1873: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    279.9799: real time    282.4160

 eigenvalue-minimisations  :  5512
 total energy-change (2. order) :-0.6327202E+01  (-0.1035325E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4396651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.700569      0.000000      1.326038 electrons x Angstroem
 Tr[quadrupol]     -3240.022549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079696 eV
 added-field ion interaction        -30.882807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26719E+01    rms(broyden)= 0.26719E+01
  rms(prec ) = 0.31092E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8897
  2.1853  2.1853  2.3233  2.2767  1.6788  1.6788  1.8033  1.8033  1.6867  1.6867
  1.3578  1.3578  1.2796  1.2796  0.9407  0.9407  1.0882  1.0882  0.7101  0.7101
  0.7512  0.7512  0.5808  0.5808  0.3981  0.3981  0.1353  0.1353  0.4280  0.4280
  0.0181  0.0063  0.0508  0.0508  0.3589  0.3589  0.1173  0.2297  0.2297  0.2315
  0.1766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.60676093
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438519.71655112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52357239
  PAW double counting   =     28855.48097575   -28922.05086474
  entropy T*S    EENTRO =        -0.00294994
  eigenvalues    EBANDS =     -4101.35985875
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -653.33000370 eV

  energy without entropy =     -653.32705376  energy(sigma->0) =     -653.32852873


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.3176: real time      1.3257
    SETDIJ:  cpu time      0.0203: real time      0.0203
     EDDAV:  cpu time    233.3914: real time    235.4497
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5451: real time      6.5936
    MIXING:  cpu time      0.1909: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time    241.4663: real time    243.5823

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.1032992E+01  (-0.8628631E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4345708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.677351      0.000000      1.282092 electrons x Angstroem
 Tr[quadrupol]     -3241.883085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074501 eV
 added-field ion interaction        -29.859325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26774E+01    rms(broyden)= 0.26774E+01
  rms(prec ) = 0.31151E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8905
  1.8936  1.8936  2.1897  2.1897  2.3482  2.2961  1.4063  1.4063  1.7935  1.7935
  1.6848  1.6848  1.2373  1.2373  0.8776  0.8776  1.1000  1.1000  0.7886  0.7886
  0.5366  0.5366  0.6573  0.6573  0.5767  0.5767  0.4263  0.4263  0.4277  0.1203
  0.1203  0.2862  0.2862  0.0146  0.0060  0.0478  0.0478  0.1790  0.1790  0.1514
  0.3301  0.2228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.63543767
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438525.15754643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54852344
  PAW double counting   =     28857.02879785   -28923.59024309
  entropy T*S    EENTRO =        -0.00259040
  eigenvalues    EBANDS =     -4098.01428697
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -654.36299615 eV

  energy without entropy =     -654.36040575  energy(sigma->0) =     -654.36170095


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.3137: real time      1.3219
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    240.2746: real time    242.3406
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      6.5677: real time      6.6123
    MIXING:  cpu time      0.2007: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    248.3851: real time    250.5053

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2611008E+00  (-0.5859118E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4339992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.659807      0.000000      1.248885 electrons x Angstroem
 Tr[quadrupol]     -3242.384421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070692 eV
 added-field ion interaction        -29.085948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26763E+01    rms(broyden)= 0.26763E+01
  rms(prec ) = 0.31140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8841
  2.0181  2.0181  2.3835  2.3199  2.1845  2.1845  1.7857  1.7857  1.6890  1.6890
  1.3785  1.3785  1.2325  1.2325  1.1220  1.1220  0.8222  0.8222  0.7864  0.7864
  0.6378  0.6378  0.6440  0.6440  0.6038  0.6038  0.4239  0.4239  0.2138  0.2138
  0.0819  0.0819  0.0214  0.0034  0.3187  0.3187  0.0444  0.0815  0.1640  0.1640
  0.3740  0.3325  0.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.41262393
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438526.40752214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.55261137
  PAW double counting   =     28857.85326657   -28924.41356339
  entropy T*S    EENTRO =        -0.00264255
  eigenvalues    EBANDS =     -4097.28558095
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -654.10189538 eV

  energy without entropy =     -654.09925283  energy(sigma->0) =     -654.10057411


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.3147: real time      1.3245
    SETDIJ:  cpu time      0.0212: real time      0.0214
     EDDAV:  cpu time    250.7379: real time    252.9783
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5406: real time      6.5914
    MIXING:  cpu time      0.2077: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time    258.8235: real time    261.1258

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) :-0.6185208E-02  (-0.4142064E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4346714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.662565      0.000000      1.254104 electrons x Angstroem
 Tr[quadrupol]     -3242.365815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071284 eV
 added-field ion interaction        -29.207496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26776E+01    rms(broyden)= 0.26776E+01
  rms(prec ) = 0.31152E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9063
  2.3918  2.3540  2.1962  2.1962  2.0031  2.0031  1.8981  1.8367  1.6769  1.6769
  1.2551  1.2551  1.3775  0.9674  0.9674  1.1628  1.1628  1.1241  0.9211  0.9211
  0.7996  0.7996  0.7074  0.7074  0.1090  0.1090  0.0189  0.0080  0.0605  0.0605
  0.1520  0.1520  0.6135  0.3598  0.3598  0.2122  0.2346  0.4595  0.4595  0.3844
  0.3844  0.4438  0.4686  0.4686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.29048438
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438527.54959094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.54461011
  PAW double counting   =     28856.10709648   -28922.66725526
  entropy T*S    EENTRO =        -0.00260933
  eigenvalues    EBANDS =     -4096.01972780
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -654.10808059 eV

  energy without entropy =     -654.10547126  energy(sigma->0) =     -654.10677593


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.3104: real time      1.3187
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time    255.4640: real time    257.6826
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6252: real time      6.6703
    MIXING:  cpu time      0.1924: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time    263.6200: real time    265.8932

 eigenvalue-minimisations  :  5076
 total energy-change (2. order) : 0.7074373E+00  (-0.2405017E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4308741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.609578      0.000000      1.153811 electrons x Angstroem
 Tr[quadrupol]     -3244.163847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060339 eV
 added-field ion interaction        -26.871718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26714E+01    rms(broyden)= 0.26714E+01
  rms(prec ) = 0.31096E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9478
  2.6269  2.6269  2.4536  2.3108  2.1965  1.7104  1.7104  1.7750  1.5517  1.5517
  1.4932  1.4932  1.2995  1.2995  0.8564  0.8564  1.0893  0.8163  0.8163  0.8479
  0.7123  0.7123  0.2893  0.2893  0.1591  0.1591  0.0054  0.0296  0.0579  0.1350
  0.1350  0.5021  0.5021  0.1905  0.2734  0.2734  0.4761  0.4761  0.6043  0.5472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.63720765
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438530.62940895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.56763137
  PAW double counting   =     28863.38244333   -28929.93620138
  entropy T*S    EENTRO =        -0.00256696
  eigenvalues    EBANDS =     -4094.60866010
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -653.40064326 eV

  energy without entropy =     -653.39807630  energy(sigma->0) =     -653.39935978


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.2746: real time      1.2824
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time    301.7020: real time    304.3515
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      6.6412: real time      6.6891
    MIXING:  cpu time      0.1862: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time    309.8327: real time    312.5389

 eigenvalue-minimisations  :  6204
 total energy-change (2. order) :-0.9695629E+02  (-0.1392688E+02)
 number of electron     320.0000001 magnetization 
 augmentation part        8.9656480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.307305      0.000000     -0.581668 electrons x Angstroem
 Tr[quadrupol]     -3385.975532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015335 eV
 added-field ion interaction         13.546781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57208E+01    rms(broyden)= 0.57208E+01
  rms(prec ) = 0.70390E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9244
  2.6270  2.6270  2.4701  2.3221  2.2039  1.6787  1.6787  1.7707  1.5149  1.5149
  1.5534  1.5534  1.2858  1.2858  0.8595  0.8595  1.0528  0.8310  0.8310  0.8223
  0.7214  0.7214  0.5058  0.5058  0.2919  0.2919  0.1580  0.1580  0.0021  0.0082
  0.0304  0.0541  0.1344  0.1344  0.1915  0.2721  0.2721  0.4761  0.4761  0.6047
  0.5476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       160.10070996
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439818.27197555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.29727047
  PAW double counting   =     28569.32321939   -28636.09391441
  entropy T*S    EENTRO =        -0.01216856
  eigenvalues    EBANDS =     -2943.88898662
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -750.35693354 eV

  energy without entropy =     -750.34476498  energy(sigma->0) =     -750.35084926


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.2797: real time      1.2880
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    263.2857: real time    265.5930
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6195: real time      6.6652
    MIXING:  cpu time      0.1927: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time    271.4034: real time    273.7656

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1145909E+02  (-0.1196450E+02)
 number of electron     320.0000002 magnetization 
 augmentation part        9.0438307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.340240      0.000000     -0.644006 electrons x Angstroem
 Tr[quadrupol]     -3379.231173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018798 eV
 added-field ion interaction         14.998613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62748E+01    rms(broyden)= 0.62748E+01
  rms(prec ) = 0.77286E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  2.6299  2.6299  2.4621  2.3220  2.2017  1.6797  1.6797  1.7727  1.5627  1.5627
  1.5035  1.5035  1.2953  1.2953  0.8464  0.8464  1.0397  0.8276  0.8276  0.8215
  0.7319  0.7319  0.6019  0.4992  0.4992  0.5557  0.4807  0.4807  0.2932  0.2932
  0.1573  0.1573  0.0199  0.0027  0.0329  0.0329  0.0591  0.1376  0.1376  0.2767
  0.2767  0.1905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       161.54907936
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439762.37435467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.01089045
  PAW double counting   =     28567.49923847   -28634.26676568
  entropy T*S    EENTRO =        -0.00640023
  eigenvalues    EBANDS =     -3012.41662783
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -761.81602836 eV

  energy without entropy =     -761.80962813  energy(sigma->0) =     -761.81282824


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.2747: real time      1.2910
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time    260.3812: real time    262.6166
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6021: real time      6.6593
    MIXING:  cpu time      0.1985: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time    268.4763: real time    270.7866

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) :-0.3918726E+01  (-0.1852023E+01)
 number of electron     320.0000002 magnetization 
 augmentation part        8.9732215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.360678      0.000000     -0.682691 electrons x Angstroem
 Tr[quadrupol]     -3380.024406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021124 eV
 added-field ion interaction         15.899570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63893E+01    rms(broyden)= 0.63893E+01
  rms(prec ) = 0.79441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8837
  2.6318  2.6318  2.4578  2.3224  2.2030  1.6762  1.6762  1.7728  1.5505  1.5505
  1.5113  1.5113  1.3040  1.3040  0.8464  0.8464  1.0469  0.8268  0.8268  0.8184
  0.7336  0.7336  0.5013  0.5013  0.5933  0.5542  0.4808  0.4808  0.2924  0.2924
  0.2762  0.2762  0.1596  0.1596  0.1909  0.1345  0.1345  0.0220  0.0110  0.0110
  0.0428  0.0428  0.0575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.44771022
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439766.25321950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.01109165
  PAW double counting   =     28565.65773953   -28632.42243112
  entropy T*S    EENTRO =        -0.01184449
  eigenvalues    EBANDS =     -3013.35271203
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -765.73475396 eV

  energy without entropy =     -765.72290947  energy(sigma->0) =     -765.72883171


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.2768: real time      1.2836
    SETDIJ:  cpu time      0.0262: real time      0.0262
     EDDAV:  cpu time    258.4535: real time    260.7050
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6266: real time      6.6753
    MIXING:  cpu time      0.2068: real time      0.2080
    --------------------------------------------
      LOOP:  cpu time    266.5915: real time    268.8998

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.3144198E+01  (-0.3647647E+00)
 number of electron     320.0000002 magnetization 
 augmentation part        8.9311623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.345889      0.000000     -0.654699 electrons x Angstroem
 Tr[quadrupol]     -3378.135346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.019427 eV
 added-field ion interaction         15.247643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64420E+01    rms(broyden)= 0.64420E+01
  rms(prec ) = 0.81025E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8646
  2.6300  2.6300  2.4570  2.3202  2.2032  1.6863  1.6863  1.7671  1.5416  1.5416
  1.5267  1.5267  1.3040  1.3040  0.8450  0.8450  1.0359  0.8333  0.8333  0.8154
  0.7372  0.7372  0.5957  0.4912  0.4912  0.5512  0.4851  0.4851  0.2928  0.2928
  0.2769  0.2769  0.1583  0.1583  0.1909  0.1345  0.1345  0.0210  0.0192  0.0192
  0.0066  0.0487  0.0487  0.0560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       161.79747949
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439758.05428068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.97590756
  PAW double counting   =     28565.49278207   -28632.25973661
  entropy T*S    EENTRO =        -0.01637218
  eigenvalues    EBANDS =     -3024.00364371
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -768.87895228 eV

  energy without entropy =     -768.86258010  energy(sigma->0) =     -768.87076619


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.2829: real time      1.2901
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time    256.3231: real time    258.4952
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      6.6645: real time      6.7130
    MIXING:  cpu time      0.1940: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time    264.4885: real time    266.7175

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) :-0.3604495E+01  (-0.4178510E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        8.8805476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.361283      0.000000     -0.683837 electrons x Angstroem
 Tr[quadrupol]     -3377.579796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021195 eV
 added-field ion interaction         15.926257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64613E+01    rms(broyden)= 0.64613E+01
  rms(prec ) = 0.81956E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.6827  2.6827  2.3746  2.2149  1.9953  1.5434  1.5434  1.5461  1.4763  1.4763
  1.3105  1.3105  1.1545  0.7923  0.7923  0.7673  0.7673  0.7805  0.7805  0.6284
  0.6284  0.5600  0.5600  0.4379  0.2015  0.2015  0.3019  0.3019  0.0975  0.0975
  0.0659  0.2022  0.2022  0.0045  0.0045  0.1584  0.1212  0.1212  0.0946  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.47432668
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439756.56323105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94998611
  PAW double counting   =     28569.29839188   -28636.06777614
  entropy T*S    EENTRO =        -0.01425792
  eigenvalues    EBANDS =     -3029.74979887
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -772.48344754 eV

  energy without entropy =     -772.46918962  energy(sigma->0) =     -772.47631858


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.2771: real time      1.2869
    SETDIJ:  cpu time      0.0435: real time      0.0437
     EDDAV:  cpu time    264.7272: real time    267.0040
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6252: real time      6.6815
    MIXING:  cpu time      0.1876: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    272.8623: real time    275.2067

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.5923868E+02  (-0.3425893E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3255193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.318639      0.000000      0.603120 electrons x Angstroem
 Tr[quadrupol]     -3342.326741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016487 eV
 added-field ion interaction        -14.046397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55009E+01    rms(broyden)= 0.55009E+01
  rms(prec ) = 0.63752E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.6813  2.6813  2.3734  2.2303  1.9713  1.5620  1.5620  1.5895  1.4750  1.4750
  1.2946  1.2946  1.1619  0.7904  0.7904  0.7912  0.7912  0.7597  0.7597  0.6308
  0.6308  0.5642  0.5642  0.4307  0.2045  0.2045  0.3074  0.3074  0.0694  0.0966
  0.0966  0.1960  0.1960  0.0055  0.0055  0.1555  0.0239  0.1225  0.1225  0.0936
  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.50638032
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439561.95699984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.82075370
  PAW double counting   =     28467.81393274   -28534.62884102
  entropy T*S    EENTRO =        -0.00132868
  eigenvalues    EBANDS =     -3134.98757608
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -713.24476708 eV

  energy without entropy =     -713.24343841  energy(sigma->0) =     -713.24410275


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.2774: real time      1.2851
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time    229.7938: real time    231.7889
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6689: real time      6.7139
    MIXING:  cpu time      0.1907: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time    237.9620: real time    240.0114

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) : 0.6724579E+01  (-0.6554851E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3204820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.278024      0.000000      0.526244 electrons x Angstroem
 Tr[quadrupol]     -3344.049478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012552 eV
 added-field ion interaction        -12.255972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51184E+01    rms(broyden)= 0.51184E+01
  rms(prec ) = 0.58614E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.6798  2.6798  2.3697  2.2293  1.9601  1.5700  1.5700  1.5977  1.4706  1.4706
  1.2923  1.2923  1.1561  0.7872  0.7872  0.8044  0.8044  0.7510  0.7510  0.6319
  0.6319  0.5660  0.5660  0.4313  0.3056  0.3056  0.1962  0.1962  0.2003  0.2003
  0.1014  0.1014  0.0715  0.0665  0.0665  0.0048  0.0048  0.1592  0.1224  0.1224
  0.0927  0.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.30074015
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439557.73237370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92188210
  PAW double counting   =     28489.06391255   -28555.87919943
  entropy T*S    EENTRO =        -0.01458093
  eigenvalues    EBANDS =     -3134.36948043
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -706.52018790 eV

  energy without entropy =     -706.50560697  energy(sigma->0) =     -706.51289744


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.2774: real time      1.2853
    SETDIJ:  cpu time      0.0302: real time      0.0303
     EDDAV:  cpu time    252.8835: real time    255.1075
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6517: real time      6.7001
    MIXING:  cpu time      0.2058: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time    261.0504: real time    263.3317

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.1248525E+01  (-0.2482092E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3535650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.265359      0.000000      0.502273 electrons x Angstroem
 Tr[quadrupol]     -3344.724595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011434 eV
 added-field ion interaction        -11.697703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52286E+01    rms(broyden)= 0.52286E+01
  rms(prec ) = 0.59925E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.6839  2.6839  2.3631  2.2724  1.9161  1.5730  1.5730  1.6124  1.4743  1.4743
  1.2926  1.2926  1.1549  0.7889  0.7889  0.8042  0.8042  0.7469  0.7469  0.6267
  0.6267  0.5729  0.5729  0.4245  0.3130  0.3130  0.1803  0.1803  0.1522  0.1522
  0.0772  0.0999  0.0999  0.2010  0.2010  0.0066  0.0066  0.1600  0.1192  0.1192
  0.0935  0.0935  0.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.86012652
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439557.36612299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89697539
  PAW double counting   =     28493.53788933   -28560.35124381
  entropy T*S    EENTRO =        -0.00974629
  eigenvalues    EBANDS =     -3134.02845324
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -705.27166331 eV

  energy without entropy =     -705.26191703  energy(sigma->0) =     -705.26679017


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.2753: real time      1.2832
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    247.1507: real time    249.3522
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6230: real time      6.6701
    MIXING:  cpu time      0.2069: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time    255.2826: real time    257.5410

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.8325931E+01  (-0.2680322E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3486706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.260902      0.000000      0.493836 electrons x Angstroem
 Tr[quadrupol]     -3346.080313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011053 eV
 added-field ion interaction        -11.501209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46864E+01    rms(broyden)= 0.46864E+01
  rms(prec ) = 0.52346E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.6609  2.6609  2.3626  2.2804  1.9286  1.5534  1.5534  1.6156  1.4676  1.4676
  1.2917  1.2917  1.1342  0.7909  0.7909  0.8275  0.8275  0.7396  0.7396  0.6301
  0.6301  0.5673  0.5673  0.4012  0.2260  0.2260  0.3368  0.2945  0.1254  0.1254
  0.0722  0.0832  0.0832  0.2098  0.2098  0.0074  0.0074  0.1028  0.1028  0.0864
  0.0864  0.1312  0.1312  0.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.05700226
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439547.16798835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.95728576
  PAW double counting   =     28510.10777982   -28576.92096728
  entropy T*S    EENTRO =        -0.00301746
  eigenvalues    EBANDS =     -3136.16473841
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -696.94573188 eV

  energy without entropy =     -696.94271442  energy(sigma->0) =     -696.94422315


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.2767: real time      1.2849
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    247.5834: real time    249.7474
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6232: real time      6.6783
    MIXING:  cpu time      0.1947: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time    255.7041: real time    257.9325

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.4964407E+01  (-0.8721907E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3995710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.204502      0.000000      0.387082 electrons x Angstroem
 Tr[quadrupol]     -3348.756904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006791 eV
 added-field ion interaction         -9.014966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43737E+01    rms(broyden)= 0.43737E+01
  rms(prec ) = 0.48036E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  2.4160  2.2196  2.2196  1.9452  1.9452  1.7414  1.4115  1.4115  1.3735  1.1802
  1.1802  1.0941  0.9638  0.6712  0.6712  0.6574  0.6574  0.7098  0.6067  0.6067
  0.2408  0.2408  0.4187  0.4187  0.0778  0.2837  0.2837  0.2028  0.2028  0.0697
  0.0697  0.0174  0.0174  0.1603  0.1304  0.1304  0.0840  0.0840  0.0776  0.0961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.54750728
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -439548.01873599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.97114961
  PAW double counting   =     28524.38350271   -28591.18740370
  entropy T*S    EENTRO =        -0.00461400
  eigenvalues    EBANDS =     -3132.86164302
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -691.98132533 eV

  energy without entropy =     -691.97671133  energy(sigma->0) =     -691.97901833


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.2681: real time      1.2761
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    255.4166: real time    257.9986
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      6.5226: real time      6.5690
    MIXING:  cpu time      0.1872: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time    263.4305: real time    266.0682

 eigenvalue-minimisations  :  5108
 total energy-change (2. order) : 0.4460988E+02  (-0.3473459E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4798960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.738266      0.000000      3.290194 electrons x Angstroem
 Tr[quadrupol]     -3193.816695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.490646 eV
 added-field ion interaction        -76.627097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14184E+01    rms(broyden)= 0.14183E+01
  rms(prec ) = 0.14436E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  2.3206  2.2600  2.2600  1.9171  1.9171  1.7418  1.3524  1.3524  1.3694  1.1089
  1.1089  1.1379  1.0232  0.6622  0.6622  0.7083  0.7083  0.6650  0.6650  0.5864
  0.5864  0.2408  0.2408  0.4388  0.4388  0.0780  0.2872  0.2872  0.2070  0.2070
  0.0702  0.0702  0.1695  0.0158  0.0158  0.1295  0.1295  0.0836  0.0836  0.0776
  0.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.45152071
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438641.10729148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.09329950
  PAW double counting   =     28742.42624989   -28809.39192124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3926.03221725
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.37144810 eV

  energy without entropy =     -647.37144810  energy(sigma->0) =     -647.37144810


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.2777: real time      1.2882
    SETDIJ:  cpu time      0.0253: real time      0.0255
     EDDAV:  cpu time    242.8229: real time    244.9205
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5851: real time      6.6338
    MIXING:  cpu time      0.1950: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time    250.9071: real time    253.0660

 eigenvalue-minimisations  :  4760
 total energy-change (2. order) : 0.5658731E+01  (-0.2163509E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4880996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.404437      0.000000      2.658321 electrons x Angstroem
 Tr[quadrupol]     -3194.728241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320288 eV
 added-field ion interaction        -61.911085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67837E+00    rms(broyden)= 0.67836E+00
  rms(prec ) = 0.71140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  2.2462  2.2462  2.2090  2.2090  1.7914  1.7914  1.3802  1.2411  1.2411  1.1470
  1.1470  1.1395  1.0121  0.8206  0.8206  0.6663  0.6663  0.6141  0.6141  0.6750
  0.6028  0.6028  0.2413  0.2413  0.4106  0.4106  0.0780  0.2858  0.2858  0.2067
  0.2067  0.0706  0.0706  0.1688  0.0119  0.0187  0.1297  0.1297  0.0836  0.0836
  0.0777  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.33789094
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438450.40249635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.98124083
  PAW double counting   =     28768.62801451   -28835.36762371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4127.07865537
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -641.71271736 eV

  energy without entropy =     -641.71271736  energy(sigma->0) =     -641.71271736


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.2886: real time      1.2974
    SETDIJ:  cpu time      0.0377: real time      0.0378
     EDDAV:  cpu time    242.6880: real time    244.8328
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5374: real time      6.5840
    MIXING:  cpu time      0.1951: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time    250.7475: real time    252.9495

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.8787620E+00  (-0.9197476E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4466625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.880050      0.000000      1.665760 electrons x Angstroem
 Tr[quadrupol]     -3207.268310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125762 eV
 added-field ion interaction        -38.794783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48141E+00    rms(broyden)= 0.48140E+00
  rms(prec ) = 0.52676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  2.2129  2.2129  2.3246  2.2388  1.7746  1.7746  1.3664  1.2513  1.2513  1.1829
  1.1250  1.1250  1.0166  0.7401  0.7401  0.7849  0.7849  0.5681  0.5681  0.6510
  0.5822  0.5822  0.5050  0.5050  0.2420  0.2420  0.4443  0.0801  0.2924  0.2924
  0.0686  0.0686  0.2039  0.2039  0.0174  0.0174  0.0861  0.0861  0.1337  0.1337
  0.1592  0.0777  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       107.64871906
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438433.83527793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.28740925
  PAW double counting   =     28822.91482509   -28889.58854280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4166.44999981
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.83395536 eV

  energy without entropy =     -640.83395536  energy(sigma->0) =     -640.83395536


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.2901: real time      1.2981
    SETDIJ:  cpu time      0.0279: real time      0.0280
     EDDAV:  cpu time    247.8699: real time    250.0847
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      6.5292: real time      6.5855
    MIXING:  cpu time      0.2158: real time      0.2177
    --------------------------------------------
      LOOP:  cpu time    255.9346: real time    258.2158

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.2252028E+00  (-0.8071445E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4439282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.754298      0.000000      1.427737 electrons x Angstroem
 Tr[quadrupol]     -3213.927196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092389 eV
 added-field ion interaction        -33.251329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43443E+00    rms(broyden)= 0.43443E+00
  rms(prec ) = 0.48430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  2.3332  2.1902  2.1902  2.1445  1.8974  1.7914  1.3721  1.2586  1.2586  1.1387
  1.1387  1.1829  0.9130  0.9130  1.0169  0.8271  0.8271  0.6295  0.6295  0.6029
  0.6029  0.6738  0.6267  0.5310  0.2362  0.2362  0.3998  0.3998  0.0795  0.2907
  0.2907  0.2073  0.2073  0.0686  0.0686  0.0166  0.0166  0.0860  0.0860  0.1304
  0.1304  0.1570  0.0777  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.22554544
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438462.58160682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.28950272
  PAW double counting   =     28835.72382473   -28902.37140018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4143.08353026
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.60875261 eV

  energy without entropy =     -640.60875261  energy(sigma->0) =     -640.60875261


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.2996: real time      1.3070
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time    257.5681: real time    259.8467
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      6.5465: real time      6.5924
    MIXING:  cpu time      0.1926: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time    265.6392: real time    267.9726

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.2989498E+00  (-0.1276346E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4412836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.673188      0.000000      1.274213 electrons x Angstroem
 Tr[quadrupol]     -3220.253984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073588 eV
 added-field ion interaction        -29.675826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39831E+00    rms(broyden)= 0.39831E+00
  rms(prec ) = 0.45361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  2.3531  2.3531  2.0632  2.0632  1.7041  1.3738  1.3738  1.3570  1.3570  1.2260
  1.2260  0.9132  0.9132  0.8257  0.8257  0.5755  0.5755  0.6643  0.6643  0.6519
  0.6519  0.4478  0.4478  0.2343  0.2343  0.3200  0.0795  0.2152  0.2152  0.0695
  0.0695  0.0210  0.0210  0.1853  0.1341  0.1341  0.0846  0.0846  0.0897  0.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.81984999
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438481.49880766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.42411715
  PAW double counting   =     28853.79336266   -28920.42608680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4128.20904953
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.90770243 eV

  energy without entropy =     -640.90770243  energy(sigma->0) =     -640.90770243


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.3002: real time      1.3076
    SETDIJ:  cpu time      0.0317: real time      0.0318
     EDDAV:  cpu time    253.5354: real time    255.7319
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5474: real time      6.5934
    MIXING:  cpu time      0.1877: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    261.6034: real time    263.8548

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.1123532E+00  (-0.1660983E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4439508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.518563      0.000000      0.981538 electrons x Angstroem
 Tr[quadrupol]     -3227.403123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.043666 eV
 added-field ion interaction        -22.859568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38578E+00    rms(broyden)= 0.38578E+00
  rms(prec ) = 0.44384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  2.3525  2.3525  2.1031  1.9407  1.9407  1.5603  1.5603  1.2629  1.2629  1.2633
  1.2633  0.8874  0.8874  0.8978  0.8978  0.7111  0.7111  0.6630  0.6630  0.6185
  0.6185  0.4766  0.4766  0.4343  0.2339  0.2339  0.3287  0.0806  0.2149  0.2149
  0.0662  0.0662  0.0217  0.0217  0.1500  0.1500  0.0842  0.0842  0.0826  0.0933
  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.66603010
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438514.76051035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.44511000
  PAW double counting   =     28856.85508322   -28923.48930079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4101.70067318
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.79534922 eV

  energy without entropy =     -640.79534922  energy(sigma->0) =     -640.79534922


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.3033: real time      1.3110
    SETDIJ:  cpu time      0.0380: real time      0.0382
     EDDAV:  cpu time    256.7290: real time    258.9302
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5487: real time      6.5959
    MIXING:  cpu time      0.1869: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time    264.8073: real time    267.0654

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.1802616E+00  (-0.7426600E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4410535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.401758      0.000000      0.760449 electrons x Angstroem
 Tr[quadrupol]     -3229.751957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026210 eV
 added-field ion interaction        -17.710507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38246E+00    rms(broyden)= 0.38246E+00
  rms(prec ) = 0.44134E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  2.3680  2.3680  2.0817  1.9472  1.9472  1.6891  1.6891  1.4448  1.2135  1.2135
  1.0867  1.0595  1.0595  0.8950  0.8950  0.7371  0.7371  0.5798  0.5798  0.7107
  0.7107  0.6807  0.6807  0.4409  0.4409  0.2299  0.2299  0.3246  0.0805  0.2113
  0.2113  0.0666  0.0666  0.0226  0.0226  0.1825  0.0942  0.0942  0.1262  0.1262
  0.0778  0.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.83254723
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438517.40837495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49609417
  PAW double counting   =     28855.98051687   -28922.61011717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4104.09466554
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.61508761 eV

  energy without entropy =     -640.61508761  energy(sigma->0) =     -640.61508761


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.3082: real time      1.3168
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    260.3604: real time    262.6492
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5217: real time      6.5734
    MIXING:  cpu time      0.2092: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time    268.4254: real time    270.7757

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2724496E+00  (-0.4181143E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4366625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.273414      0.000000      0.517519 electrons x Angstroem
 Tr[quadrupol]     -3232.119953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012139 eV
 added-field ion interaction        -12.052772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38126E+00    rms(broyden)= 0.38126E+00
  rms(prec ) = 0.44045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.3467  2.0068  2.0068  2.2438  2.0786  2.0786  1.4106  1.4106  1.2670  1.2670
  1.1398  1.0088  1.0088  1.0237  1.0237  0.8866  0.8866  0.7267  0.7267  0.6942
  0.6470  0.6470  0.5902  0.4385  0.4385  0.4640  0.2454  0.2454  0.3254  0.0818
  0.2100  0.2100  0.0652  0.0652  0.0218  0.0218  0.1356  0.1356  0.0875  0.0875
  0.0826  0.1038  0.1750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.50435341
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438518.94461049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51682504
  PAW double counting   =     28859.65383264   -28926.26907691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4107.99287345
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.34263799 eV

  energy without entropy =     -640.34263799  energy(sigma->0) =     -640.34263799


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.3128: real time      1.3227
    SETDIJ:  cpu time      0.0352: real time      0.0353
     EDDAV:  cpu time    264.9312: real time    267.2784
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.6064: real time      6.6533
    MIXING:  cpu time      0.2078: real time      0.2090
    --------------------------------------------
      LOOP:  cpu time    273.0941: real time    275.4993

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.2957057E+00  (-0.3510288E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4353547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.173560      0.000000      0.328515 electrons x Angstroem
 Tr[quadrupol]     -3233.598637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004891 eV
 added-field ion interaction         -7.650953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38100E+00    rms(broyden)= 0.38100E+00
  rms(prec ) = 0.44007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0702  2.0702  2.2504  2.2504  2.3979  2.2053  1.4325  1.4325  1.3425  1.1739
  1.1739  1.2271  1.2271  0.8819  0.8819  0.9728  0.9728  0.7355  0.7355  0.6995
  0.6995  0.6757  0.6757  0.4315  0.4315  0.5498  0.2410  0.2410  0.3612  0.3612
  0.0826  0.2627  0.0731  0.0731  0.0217  0.0217  0.1919  0.1919  0.1809  0.0903
  0.0903  0.1047  0.1047  0.0828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.91341963
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438520.72221431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51554949
  PAW double counting   =     28862.81318261   -28929.41378976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4110.34199171
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.04693227 eV

  energy without entropy =     -640.04693227  energy(sigma->0) =     -640.04693227


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.3123: real time      1.3200
    SETDIJ:  cpu time      0.0281: real time      0.0282
     EDDAV:  cpu time    257.8584: real time    260.1155
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5708: real time      6.6224
    MIXING:  cpu time      0.1944: real time      0.1957
    --------------------------------------------
      LOOP:  cpu time    265.9648: real time    268.2824

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.3047555E+00  (-0.3847697E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4326274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.088639      0.000000      0.167776 electrons x Angstroem
 Tr[quadrupol]     -3233.600744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001276 eV
 added-field ion interaction         -3.907423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37966E+00    rms(broyden)= 0.37966E+00
  rms(prec ) = 0.43862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.4518  2.4518  2.1467  2.1467  1.6536  1.6536  1.7012  1.3143  1.3143  1.3398
  1.3398  0.8623  0.8623  0.8236  0.8236  0.8521  0.8161  0.8161  0.7635  0.7635
  0.5772  0.5772  0.4807  0.4807  0.3305  0.0834  0.2130  0.2130  0.0645  0.0645
  0.2020  0.2020  0.2329  0.0026  0.0929  0.0929  0.1173  0.1173  0.0813  0.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       142.66056493
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438514.23886545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53022046
  PAW double counting   =     28863.06023020   -28929.64847238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4120.29476630
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.74217676 eV

  energy without entropy =     -639.74217676  energy(sigma->0) =     -639.74217676


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.2983: real time      1.3068
    SETDIJ:  cpu time      0.0261: real time      0.0262
     EDDAV:  cpu time    258.3785: real time    260.6073
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.6205: real time      6.6668
    MIXING:  cpu time      0.1897: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time    266.5138: real time    268.7986

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.9610248E+00  (-0.5931420E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4130677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.193330      0.000000     -0.365935 electrons x Angstroem
 Tr[quadrupol]     -3228.106998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006069 eV
 added-field ion interaction          8.522451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38570E+00    rms(broyden)= 0.38570E+00
  rms(prec ) = 0.44345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.4633  2.4633  2.1651  2.0532  2.0532  1.7868  1.7868  1.4014  1.4014  1.4236
  1.0612  0.8419  0.8419  0.8223  0.8223  0.8794  0.8794  0.8350  0.7921  0.7392
  0.7392  0.5598  0.5598  0.4505  0.4505  0.3280  0.0829  0.2178  0.2178  0.0640
  0.0640  0.1944  0.1944  0.2337  0.0010  0.0900  0.0900  0.1173  0.1173  0.0800
  0.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.08564566
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438453.90844560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67109926
  PAW double counting   =     28864.60695341   -28931.14136812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4192.28394834
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.78115195 eV

  energy without entropy =     -638.78115195  energy(sigma->0) =     -638.78115195


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.3026: real time      1.3106
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time    240.6354: real time    242.7104
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5710: real time      6.6158
    MIXING:  cpu time      0.1971: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time    248.7280: real time    250.8572

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.6974988E-01  (-0.4723405E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4172044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.152888      0.000000     -0.289387 electrons x Angstroem
 Tr[quadrupol]     -3223.895389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003796 eV
 added-field ion interaction          6.739690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38590E+00    rms(broyden)= 0.38590E+00
  rms(prec ) = 0.44308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.7026  2.7026  2.2071  2.1553  1.7983  1.7983  1.7502  1.3917  1.3917  1.2816
  1.2816  0.8342  0.8342  0.9575  0.9361  0.9361  0.8308  0.8308  0.7814  0.7814
  0.6521  0.6521  0.6626  0.5267  0.5267  0.3742  0.3742  0.0834  0.0648  0.0648
  0.1765  0.1765  0.1893  0.1893  0.2315  0.0014  0.0890  0.0890  0.1147  0.1147
  0.0802  0.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.30515880
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438430.76001292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.61233558
  PAW double counting   =     28869.20260021   -28935.72928817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4213.53110733
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.71140207 eV

  energy without entropy =     -638.71140207  energy(sigma->0) =     -638.71140207


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.2997: real time      1.3069
    SETDIJ:  cpu time      0.0232: real time      0.0232
     EDDAV:  cpu time    261.9492: real time    264.2312
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5667: real time      6.6177
    MIXING:  cpu time      0.1896: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time    270.0290: real time    272.3705

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) :-0.2173838E-01  (-0.3851633E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4181554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.095633      0.000000     -0.181015 electrons x Angstroem
 Tr[quadrupol]     -3221.683278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001485 eV
 added-field ion interaction          4.215754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37600E+00    rms(broyden)= 0.37600E+00
  rms(prec ) = 0.43409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.7994  2.7994  2.1707  2.1467  1.8918  1.8116  1.8116  1.4173  1.4173  1.4809
  1.4809  0.8690  0.8690  1.0103  1.0103  0.7753  0.7753  0.7947  0.7947  0.6993
  0.6993  0.7550  0.7550  0.5888  0.4917  0.4917  0.4014  0.4014  0.1890  0.1890
  0.0856  0.0705  0.0705  0.2276  0.1799  0.1799  0.0015  0.0871  0.0871  0.1151
  0.1151  0.0803  0.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.78353269
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438420.13371146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.57064816
  PAW double counting   =     28870.14511273   -28936.67611828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4221.61151607
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.73314045 eV

  energy without entropy =     -638.73314045  energy(sigma->0) =     -638.73314045


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.2992: real time      1.3074
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    265.1769: real time    267.4689
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5649: real time      6.6093
    MIXING:  cpu time      0.2054: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time    273.2707: real time    275.6165

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.1984773E+00  (-0.2135838E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4189320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.092371      0.000000     -0.174840 electrons x Angstroem
 Tr[quadrupol]     -3220.683515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001386 eV
 added-field ion interaction          4.071954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36811E+00    rms(broyden)= 0.36811E+00
  rms(prec ) = 0.42649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8379
  2.7614  2.7614  2.1750  2.1750  1.9075  1.8302  1.8302  1.7395  1.7395  1.2385
  1.2385  1.2259  1.2259  1.0703  0.8463  0.8463  0.8440  0.8440  0.7620  0.7620
  0.7629  0.7420  0.7420  0.6079  0.6079  0.4980  0.4980  0.4200  0.3663  0.0821
  0.2196  0.2196  0.0646  0.0646  0.2295  0.1833  0.1833  0.0016  0.0889  0.0889
  0.1170  0.1170  0.0805  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.63983284
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438414.99193203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52319482
  PAW double counting   =     28874.66432973   -28941.20072092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4226.35827939
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.53466318 eV

  energy without entropy =     -638.53466318  energy(sigma->0) =     -638.53466318


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.2986: real time      1.3060
    SETDIJ:  cpu time      0.0255: real time      0.0256
     EDDAV:  cpu time    265.5078: real time    267.7946
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5714: real time      6.6167
    MIXING:  cpu time      0.1908: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time    273.5951: real time    275.9360

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) : 0.2550736E+00  (-0.3428763E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4158575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.137736      0.000000     -0.260708 electrons x Angstroem
 Tr[quadrupol]     -3219.376731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003081 eV
 added-field ion interaction          6.071765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36285E+00    rms(broyden)= 0.36285E+00
  rms(prec ) = 0.42143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  2.7813  2.7813  2.2729  2.1146  1.9775  1.9775  1.8294  1.4903  1.4903  1.3313
  1.3313  1.0190  1.0190  0.9059  0.9059  0.7973  0.7973  0.7203  0.7203  0.5729
  0.5729  0.6077  0.6077  0.6019  0.4969  0.3792  0.2831  0.2831  0.0796  0.1901
  0.1901  0.0410  0.0410  0.0224  0.0921  0.0921  0.1387  0.1387  0.0881  0.0676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       152.63794819
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438401.77072673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51184550
  PAW double counting   =     28876.77240965   -28943.30876991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4241.31120807
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.27958959 eV

  energy without entropy =     -638.27958959  energy(sigma->0) =     -638.27958959


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.2997: real time      1.3069
    SETDIJ:  cpu time      0.0256: real time      0.0257
     EDDAV:  cpu time    259.3945: real time    261.6393
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      6.5630: real time      6.6077
    MIXING:  cpu time      0.1789: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time    267.4625: real time    269.7603

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6182391E+00  (-0.1708098E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4076060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.220658      0.000000     -0.417662 electrons x Angstroem
 Tr[quadrupol]     -3212.589103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007906 eV
 added-field ion interaction          9.727156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36576E+00    rms(broyden)= 0.36576E+00
  rms(prec ) = 0.42276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  2.9061  2.9061  2.2823  2.0574  2.0574  2.1607  2.0525  1.5378  1.5378  1.3929
  1.3929  0.9879  0.9879  0.9841  0.9263  0.9263  0.8069  0.8069  0.7658  0.6357
  0.6357  0.6268  0.6268  0.5325  0.5325  0.4902  0.3933  0.2638  0.2638  0.0791
  0.1867  0.1867  0.0491  0.0491  0.0149  0.1469  0.1469  0.0897  0.0897  0.0677
  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       156.28851374
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438349.76337794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.45508576
  PAW double counting   =     28877.96419899   -28944.48886277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4296.30582006
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.66135051 eV

  energy without entropy =     -637.66135051  energy(sigma->0) =     -637.66135051


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.3022: real time      1.3120
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    241.5444: real time    243.8399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5214: real time      6.5684
    MIXING:  cpu time      0.1919: real time      0.1928
    --------------------------------------------
      LOOP:  cpu time    249.5843: real time    251.9376

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) : 0.3621129E+00  (-0.1446356E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4057692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.316079      0.000000     -0.598274 electrons x Angstroem
 Tr[quadrupol]     -3210.796045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016223 eV
 added-field ion interaction         13.933530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36891E+00    rms(broyden)= 0.36891E+00
  rms(prec ) = 0.42499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8699
  2.8725  2.8725  2.1510  2.1510  2.2925  2.1725  2.0932  1.5848  1.4857  1.4208
  1.4208  1.0472  1.0472  0.9843  0.9214  0.9214  0.7798  0.7798  0.7597  0.6199
  0.6199  0.6300  0.6300  0.5895  0.5895  0.3357  0.3357  0.4947  0.4513  0.2955
  0.0738  0.1878  0.1878  0.0408  0.0408  0.0134  0.0908  0.0908  0.1541  0.1541
  0.0665  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       160.48657093
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438327.34063853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.39886027
  PAW double counting   =     28874.34120108   -28940.84102675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4322.53311639
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.29923761 eV

  energy without entropy =     -637.29923761  energy(sigma->0) =     -637.29923761


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.2992: real time      1.3080
    SETDIJ:  cpu time      0.0322: real time      0.0323
     EDDAV:  cpu time    259.1910: real time    261.4651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5478: real time      6.5963
    MIXING:  cpu time      0.2003: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    267.2712: real time    269.6042

 eigenvalue-minimisations  :  5144
 total energy-change (2. order) : 0.2448172E+00  (-0.3701382E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4045407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.376244      0.000000     -0.712156 electrons x Angstroem
 Tr[quadrupol]     -3209.916598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022987 eV
 added-field ion interaction         16.585781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37245E+00    rms(broyden)= 0.37245E+00
  rms(prec ) = 0.42767E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8699
  2.9321  2.9321  2.2512  2.2512  2.1284  2.1284  2.0770  1.5520  1.5520  1.4290
  1.4290  1.0659  1.0659  0.9231  0.9231  0.9577  0.5815  0.5815  0.7637  0.7637
  0.7759  0.6476  0.6476  0.6287  0.6287  0.5693  0.5693  0.5022  0.4127  0.2959
  0.2959  0.1799  0.1799  0.0720  0.0954  0.0954  0.0207  0.0207  0.1392  0.1392
  0.0382  0.0981  0.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       163.13205850
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438313.78279372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.35779773
  PAW double counting   =     28871.10768478   -28937.59128816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4338.46679130
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.05442040 eV

  energy without entropy =     -637.05442040  energy(sigma->0) =     -637.05442040


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.2988: real time      1.3068
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    255.6856: real time    257.9585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5462: real time      6.5926
    MIXING:  cpu time      0.2061: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time    263.7632: real time    266.0918

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) : 0.1390029E+00  (-0.1660791E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4041421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.416706      0.000000     -0.788742 electrons x Angstroem
 Tr[quadrupol]     -3209.745220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.028197 eV
 added-field ion interaction         18.369449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37518E+00    rms(broyden)= 0.37518E+00
  rms(prec ) = 0.42987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8894
  2.9529  2.9529  2.3830  2.2641  2.1181  2.1181  2.0829  1.6582  1.5231  1.3918
  1.3918  1.1676  1.1676  1.0193  1.0193  0.8110  0.8110  0.9435  0.7862  0.7862
  0.6812  0.6812  0.7076  0.6697  0.6697  0.5374  0.5374  0.5487  0.5487  0.3388
  0.3388  0.3702  0.0721  0.1914  0.1914  0.0282  0.0282  0.0945  0.0945  0.0310
  0.1496  0.1017  0.1017  0.0730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       164.91051618
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438306.82219349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.33579128
  PAW double counting   =     28869.39463914   -28935.86908529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4347.05399714
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.91541754 eV

  energy without entropy =     -636.91541754  energy(sigma->0) =     -636.91541754


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.3030: real time      1.3111
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time    264.1471: real time    266.5366
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5207: real time      6.5689
    MIXING:  cpu time      0.2030: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    272.1931: real time    274.6401

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.1783819E+00  (-0.1076242E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4009321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.477744      0.000000     -0.904276 electrons x Angstroem
 Tr[quadrupol]     -3209.760977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037062 eV
 added-field ion interaction         21.060167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38050E+00    rms(broyden)= 0.38050E+00
  rms(prec ) = 0.43448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9199
  3.0418  3.0418  2.3717  2.3717  2.2427  1.8078  1.8078  1.6332  1.6332  1.5820
  1.3764  1.3764  1.0510  1.0510  1.0128  0.7545  0.7545  0.6059  0.6059  0.7467
  0.7467  0.6774  0.6774  0.6019  0.6019  0.4866  0.4866  0.2702  0.2702  0.2853
  0.0726  0.1211  0.1211  0.0381  0.0381  0.1244  0.1244  0.0499  0.0499  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.59236915
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438297.24339125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.31055043
  PAW double counting   =     28865.69354467   -28932.15472420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4359.12429623
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.73703566 eV

  energy without entropy =     -636.73703566  energy(sigma->0) =     -636.73703566


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.2969: real time      1.3055
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    263.7800: real time    266.0665
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5296: real time      6.5765
    MIXING:  cpu time      0.1937: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time    271.8268: real time    274.1697

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.2494875E+00  (-0.2004892E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3982381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.566615      0.000000     -1.072490 electrons x Angstroem
 Tr[quadrupol]     -3213.664019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052133 eV
 added-field ion interaction         24.977808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38827E+00    rms(broyden)= 0.38827E+00
  rms(prec ) = 0.44127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  3.0758  3.0758  2.3848  2.3848  2.2477  1.9337  1.7396  1.7396  1.5896  1.5896
  1.6482  1.5148  1.0262  1.0262  0.9245  0.9245  0.7590  0.7590  0.5646  0.5646
  0.0704  0.2842  0.2842  0.0388  0.0388  0.0285  0.1089  0.1089  0.0728  0.0728
  0.1298  0.1298  0.8775  0.2540  0.7580  0.7580  0.6065  0.6065  0.5956  0.5956
  0.4875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       171.49493939
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438312.83164736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.28894404
  PAW double counting   =     28866.66530196   -28933.10936479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4347.18463321
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.48754819 eV

  energy without entropy =     -636.48754819  energy(sigma->0) =     -636.48754819


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.2975: real time      1.3060
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    259.1302: real time    261.4023
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6258: real time      6.6834
    MIXING:  cpu time      0.1918: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time    267.2719: real time    269.6120

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1339758E+00  (-0.2148478E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3716242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.640865      0.000000     -1.213031 electrons x Angstroem
 Tr[quadrupol]     -3216.994105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066691 eV
 added-field ion interaction         28.250935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54772E+00    rms(broyden)= 0.54771E+00
  rms(prec ) = 0.56689E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9166
  3.1220  3.1220  2.3433  2.2868  2.2868  1.9317  1.7647  1.7647  1.5922  1.5922
  1.6696  1.5300  1.0369  1.0369  0.9258  0.9258  0.7589  0.7589  0.5628  0.5628
  0.8396  0.7699  0.7699  0.6068  0.6068  0.5997  0.5997  0.4970  0.2809  0.2809
  0.2771  0.0704  0.1297  0.1297  0.1025  0.1025  0.0448  0.0448  0.0097  0.0097
  0.0752  0.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       174.75350739
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438325.41600078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.29738225
  PAW double counting   =     28872.03433620   -28938.46607352
  entropy T*S    EENTRO =        -0.01555985
  eigenvalues    EBANDS =     -4337.73007584
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.35357237 eV

  energy without entropy =     -636.33801252  energy(sigma->0) =     -636.34579244


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.2950: real time      1.3054
    SETDIJ:  cpu time      0.0320: real time      0.0320
     EDDAV:  cpu time    240.5274: real time    242.7728
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5960: real time      6.6446
    MIXING:  cpu time      0.2080: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time    248.6595: real time    250.9649

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.1951591E-01  (-0.1132702E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3984708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.626827      0.000000     -1.186460 electrons x Angstroem
 Tr[quadrupol]     -3217.636109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063802 eV
 added-field ion interaction         27.632097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39325E+00    rms(broyden)= 0.39325E+00
  rms(prec ) = 0.44543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9163
  3.0556  3.0556  2.2824  2.2824  2.1998  1.9611  1.9611  1.6890  1.6890  1.6978
  1.6017  1.6017  0.9837  0.9837  0.9961  0.9961  0.9718  0.7908  0.7908  0.5710
  0.5710  0.7503  0.7503  0.6489  0.6489  0.5981  0.5981  0.4853  0.4853  0.2770
  0.2770  0.3056  0.0713  0.0531  0.0531  0.1081  0.1081  0.1331  0.1331  0.0769
  0.0769  0.0139  0.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       174.13756001
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438330.78259732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.30003604
  PAW double counting   =     28871.80937630   -28938.24353627
  entropy T*S    EENTRO =        -0.00008140
  eigenvalues    EBANDS =     -4331.74372558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33405646 eV

  energy without entropy =     -636.33397506  energy(sigma->0) =     -636.33401576


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.2946: real time      1.3037
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    256.8781: real time    259.1884
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5724: real time      6.6204
    MIXING:  cpu time      0.2106: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time    264.9877: real time    267.3562

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.2342061E-01  (-0.4012755E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3973762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.651729      0.000000     -1.233595 electrons x Angstroem
 Tr[quadrupol]     -3219.811479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068972 eV
 added-field ion interaction         28.729851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39358E+00    rms(broyden)= 0.39358E+00
  rms(prec ) = 0.44568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9444
  3.0308  3.0308  2.2733  2.2733  2.1748  2.1748  2.0779  2.0779  1.8866  1.8866
  1.5474  1.5474  1.1389  1.1389  0.9919  0.9919  0.7819  0.7819  0.9728  0.5747
  0.5747  0.7760  0.7760  0.7659  0.7007  0.7007  0.5696  0.5696  0.5280  0.5280
  0.2750  0.2750  0.2880  0.0757  0.0560  0.0560  0.1402  0.1402  0.1088  0.1088
  0.0154  0.0251  0.0735  0.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       175.23014329
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438340.94271762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.32336398
  PAW double counting   =     28874.77754675   -28941.20930384
  entropy T*S    EENTRO =        -0.00019474
  eigenvalues    EBANDS =     -4322.67838544
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.31063585 eV

  energy without entropy =     -636.31044111  energy(sigma->0) =     -636.31053848


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.2981: real time      1.3058
    SETDIJ:  cpu time      0.0327: real time      0.0328
     EDDAV:  cpu time    268.8329: real time    271.2192
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6190: real time      6.6674
    MIXING:  cpu time      0.1936: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time    276.9778: real time    279.4214

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.7040753E-01  (-0.1838039E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3363281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.730865      0.000000     -1.383382 electrons x Angstroem
 Tr[quadrupol]     -3225.412823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086738 eV
 added-field ion interaction         32.218339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85398E+00    rms(broyden)= 0.85397E+00
  rms(prec ) = 0.92209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9230
  2.9072  2.9072  2.3899  2.3899  2.0083  2.0083  1.9765  1.9765  1.6236  1.6236
  1.3997  1.0569  1.0569  1.0576  1.0576  1.0184  0.7820  0.7820  0.7945  0.7945
  0.5424  0.5424  0.6716  0.6716  0.5259  0.4782  0.4782  0.3041  0.3041  0.0706
  0.0754  0.0754  0.0013  0.0059  0.0290  0.0948  0.0948  0.1266  0.1266  0.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.70086525
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438365.61239371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.34585023
  PAW double counting   =     28877.48377880   -28943.90148776
  entropy T*S    EENTRO =        -0.01915640
  eigenvalues    EBANDS =     -4301.56741157
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.38104338 eV

  energy without entropy =     -636.36188698  energy(sigma->0) =     -636.37146518


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.2985: real time      1.3060
    SETDIJ:  cpu time      0.0298: real time      0.0299
     EDDAV:  cpu time    255.5718: real time    257.8780
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4991: real time      6.5563
    MIXING:  cpu time      0.1887: real time      0.1900
    --------------------------------------------
      LOOP:  cpu time    263.5885: real time    265.9606

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.2730783E+00  (-0.3584496E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3990247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.623374      0.000000     -1.179923 electrons x Angstroem
 Tr[quadrupol]     -3223.504623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063101 eV
 added-field ion interaction         27.479866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39993E+00    rms(broyden)= 0.39993E+00
  rms(prec ) = 0.45239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  2.9535  2.9535  2.4443  2.4443  1.9872  1.9872  2.0071  2.0071  1.7899  1.5788
  1.5788  1.2714  1.2714  1.1636  0.9816  0.9816  0.7676  0.7676  0.8683  0.7616
  0.7172  0.7172  0.5359  0.5359  0.5686  0.5318  0.5318  0.4446  0.3075  0.3075
  0.0702  0.0707  0.0707  0.0014  0.0052  0.0322  0.0941  0.0941  0.1218  0.1218
  0.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.98602953
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438366.13736125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.38358133
  PAW double counting   =     28865.80914338   -28932.24186267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4296.64256382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.65412172 eV

  energy without entropy =     -636.65412172  energy(sigma->0) =     -636.65412172


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.3014: real time      1.3103
    SETDIJ:  cpu time      0.0224: real time      0.0226
     EDDAV:  cpu time    236.5846: real time    238.6607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5605: real time      6.6070
    MIXING:  cpu time      0.2046: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    244.6740: real time    246.8068

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.2264361E-01  (-0.3353183E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3958291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.640062      0.000000     -1.211512 electrons x Angstroem
 Tr[quadrupol]     -3226.607262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066524 eV
 added-field ion interaction         28.215550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40968E+00    rms(broyden)= 0.40968E+00
  rms(prec ) = 0.46144E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9461
  2.8829  2.8829  2.4995  2.4995  2.0782  2.0782  2.0538  2.0538  1.6896  1.5742
  1.5742  1.2714  1.2714  1.1725  1.0081  1.0081  0.7710  0.7710  0.5550  0.5550
  0.8862  0.7860  0.7860  0.8290  0.6602  0.5723  0.5723  0.5859  0.4694  0.2739
  0.2739  0.0705  0.0752  0.0752  0.0951  0.0951  0.1255  0.1255  0.0013  0.0087
  0.0315  0.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       174.71828968
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438379.73963070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.37348580
  PAW double counting   =     28862.70082388   -28929.11925511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4283.79939064
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.67676533 eV

  energy without entropy =     -636.67676533  energy(sigma->0) =     -636.67676533


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.3021: real time      1.3097
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    254.2443: real time    256.4954
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5447: real time      6.5902
    MIXING:  cpu time      0.2044: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time    262.3267: real time    264.6329

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) :-0.9681590E-01  (-0.1457145E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3971131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.606209      0.000000     -1.147434 electrons x Angstroem
 Tr[quadrupol]     -3229.405235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.059673 eV
 added-field ion interaction         26.723205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41410E+00    rms(broyden)= 0.41410E+00
  rms(prec ) = 0.46552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9747
  3.0586  3.0586  2.5832  2.5832  2.1628  2.1182  2.0023  2.0023  1.8172  1.8172
  1.6866  1.3241  1.2061  1.2061  1.1737  1.0519  1.0519  0.5784  0.5784  0.7656
  0.7656  0.2856  0.2856  0.0705  0.0746  0.0746  0.0011  0.0097  0.0310  0.0952
  0.0952  0.1225  0.1225  0.0885  0.8501  0.8501  0.7232  0.7232  0.6894  0.6254
  0.4561  0.5224  0.5224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.23279542
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438401.04237256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.35575910
  PAW double counting   =     28861.23804077   -28927.65457960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4261.09213613
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.77358123 eV

  energy without entropy =     -636.77358123  energy(sigma->0) =     -636.77358123


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.3046: real time      1.3120
    SETDIJ:  cpu time      0.0443: real time      0.0445
     EDDAV:  cpu time    251.5553: real time    253.7456
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      6.5804: real time      6.6321
    MIXING:  cpu time      0.2046: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time    259.6920: real time    261.9437

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1173689E-01  (-0.3191944E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3940381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.627019      0.000000     -1.186823 electrons x Angstroem
 Tr[quadrupol]     -3236.027243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063841 eV
 added-field ion interaction         27.640560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42732E+00    rms(broyden)= 0.42732E+00
  rms(prec ) = 0.47760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9955
  3.2235  3.2235  2.6943  2.6943  2.2351  2.2351  1.9889  1.9889  1.8369  1.8369
  1.8087  1.3262  1.3262  1.2213  1.2213  1.0932  1.0932  0.7807  0.7807  0.8914
  0.7649  0.7649  0.7660  0.7660  0.5163  0.5163  0.6784  0.5996  0.5764  0.5463
  0.4455  0.2795  0.2795  0.0702  0.0812  0.0812  0.0958  0.0958  0.0012  0.0118
  0.0306  0.1221  0.1221  0.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       174.14598367
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438438.77244804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.33752706
  PAW double counting   =     28859.57622620   -28925.97835944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4224.25968558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.76184435 eV

  energy without entropy =     -636.76184435  energy(sigma->0) =     -636.76184435


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.3042: real time      1.3120
    SETDIJ:  cpu time      0.0315: real time      0.0316
     EDDAV:  cpu time    251.0604: real time    253.2516
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5450: real time      6.5983
    MIXING:  cpu time      0.2003: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time    259.1419: real time    261.3956

 eigenvalue-minimisations  :  4948
 total energy-change (2. order) :-0.8320314E-01  (-0.1849145E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3930210 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.614128      0.000000     -1.162423 electrons x Angstroem
 Tr[quadrupol]     -3240.196691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061243 eV
 added-field ion interaction         27.072307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43426E+00    rms(broyden)= 0.43426E+00
  rms(prec ) = 0.48402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9616
  2.7175  2.7175  2.6117  2.2946  2.2946  2.0960  2.0960  1.8436  1.8436  1.8753
  1.2971  1.2971  1.2840  0.9968  0.9411  0.9411  0.8062  0.8062  0.7692  0.7692
  0.7726  0.7726  0.6995  0.6995  0.6693  0.6693  0.4461  0.2456  0.2456  0.0620
  0.0852  0.0852  0.1556  0.1556  0.0018  0.0189  0.0766  0.0766  0.1138  0.1138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.58032877
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438467.09964280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.35534842
  PAW double counting   =     28857.52761310   -28923.92586657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4195.47174019
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.84504748 eV

  energy without entropy =     -636.84504748  energy(sigma->0) =     -636.84504748


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.2928: real time      1.3021
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    269.7911: real time    272.1890
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5308: real time      6.5826
    MIXING:  cpu time      0.1934: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time    277.8339: real time    280.2943

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.1968300E+01  (-0.1359654E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4053238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.546352      0.000000     -1.034137 electrons x Angstroem
 Tr[quadrupol]     -3276.774238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.048471 eV
 added-field ion interaction         24.084568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45321E+00    rms(broyden)= 0.45321E+00
  rms(prec ) = 0.50559E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  2.7748  2.7748  2.5599  2.3498  2.3498  2.1789  2.0467  1.9859  1.7393  1.7393
  1.0946  1.0946  1.2913  1.2913  1.2653  0.9688  0.9688  0.8686  0.8686  0.7433
  0.7433  0.7656  0.7382  0.7382  0.6596  0.6596  0.6802  0.4677  0.2659  0.2659
  0.0630  0.0901  0.0901  0.1341  0.1341  0.0012  0.0192  0.0730  0.0730  0.1419
  0.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       170.60536103
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438712.29976113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.82310455
  PAW double counting   =     28882.06539107   -28948.50488935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3949.69146583
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.81334789 eV

  energy without entropy =     -638.81334789  energy(sigma->0) =     -638.81334789


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.2898: real time      1.2985
    SETDIJ:  cpu time      0.0372: real time      0.0373
     EDDAV:  cpu time    233.5334: real time    235.5975
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5555: real time      6.6063
    MIXING:  cpu time      0.1966: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time    241.6134: real time    243.7380

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.6227622E+00  (-0.5848998E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4014739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.655516      0.000000     -1.240761 electrons x Angstroem
 Tr[quadrupol]     -3284.945554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069775 eV
 added-field ion interaction         28.896760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45833E+00    rms(broyden)= 0.45833E+00
  rms(prec ) = 0.50952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9789
  2.8049  2.8049  2.5651  2.3351  2.3351  2.2078  2.0527  2.0527  1.7781  1.7781
  1.3659  1.3659  1.3445  1.1829  1.1829  0.8330  0.8330  0.8966  0.8966  0.8772
  0.8772  0.7448  0.7448  0.7047  0.7047  0.6981  0.6498  0.6498  0.4076  0.2055
  0.2055  0.1908  0.1908  0.0597  0.0899  0.0899  0.0014  0.0192  0.0814  0.0814
  0.1165  0.1055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       175.39624874
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438744.04176956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64474496
  PAW double counting   =     28876.44232600   -28942.85041286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3921.97063473
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -638.19058568 eV

  energy without entropy =     -638.19058568  energy(sigma->0) =     -638.19058568


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.2967: real time      1.3047
    SETDIJ:  cpu time      0.0325: real time      0.0326
     EDDAV:  cpu time    274.7667: real time    277.2009
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5364: real time      6.5850
    MIXING:  cpu time      0.1999: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time    282.8326: real time    285.3248

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.7278922E+00  (-0.1425713E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3967954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.791339      0.000000     -1.497849 electrons x Angstroem
 Tr[quadrupol]     -3292.327643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101686 eV
 added-field ion interaction         34.884212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45740E+00    rms(broyden)= 0.45740E+00
  rms(prec ) = 0.50747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9784
  2.7094  2.7094  2.5598  2.3441  2.3441  2.2374  2.0908  2.0908  1.7528  1.7528
  1.4177  1.3692  1.3692  1.1879  1.1879  0.2103  0.2103  0.0555  0.2048  0.2048
  0.0799  0.0799  0.0014  0.0189  0.0963  0.0963  0.1156  0.1053  0.9096  0.9096
  0.9805  0.9805  0.8119  0.8119  0.4272  0.7134  0.7134  0.6517  0.6517  0.7768
  0.7768  0.6778  0.6778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       181.35178960
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438774.58139991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49980643
  PAW double counting   =     28864.35532957   -28930.72821581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3896.54891516
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.46269350 eV

  energy without entropy =     -637.46269350  energy(sigma->0) =     -637.46269350


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.2920: real time      1.3010
    SETDIJ:  cpu time      0.0236: real time      0.0237
     EDDAV:  cpu time    251.6459: real time    253.8668
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5293: real time      6.5764
    MIXING:  cpu time      0.2097: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time    259.7011: real time    261.9792

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.3923625E+00  (-0.9139027E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3943593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.851698      0.000000     -1.612096 electrons x Angstroem
 Tr[quadrupol]     -3297.432051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117790 eV
 added-field ion interaction         37.544985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45511E+00    rms(broyden)= 0.45511E+00
  rms(prec ) = 0.50447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9818
  2.7154  2.7154  2.5577  2.3418  2.3418  2.2427  2.1142  2.1142  1.7831  1.7831
  1.3606  1.3606  1.3492  1.1738  1.1738  1.0400  1.0400  1.1134  0.8329  0.8329
  0.8203  0.8203  0.7054  0.7054  0.8182  0.6891  0.6891  0.6800  0.6800  0.5508
  0.5508  0.2471  0.2471  0.0565  0.1074  0.1074  0.1703  0.1703  0.0023  0.0189
  0.0727  0.0727  0.1150  0.1150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.99645917
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438805.49866285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.45608082
  PAW double counting   =     28856.71861931   -28923.08288426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3867.84885496
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.07033099 eV

  energy without entropy =     -637.07033099  energy(sigma->0) =     -637.07033099


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.2912: real time      1.2989
    SETDIJ:  cpu time      0.0278: real time      0.0279
     EDDAV:  cpu time    274.2029: real time    276.8958
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5689: real time      6.6197
    MIXING:  cpu time      0.1930: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time    282.2849: real time    285.0374

 eigenvalue-minimisations  :  5512
 total energy-change (2. order) : 0.5057089E+00  (-0.6855763E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3903652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.956633      0.000000     -1.810717 electrons x Angstroem
 Tr[quadrupol]     -3304.479569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148603 eV
 added-field ion interaction         42.170757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45665E+00    rms(broyden)= 0.45665E+00
  rms(prec ) = 0.50495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0669
  2.3698  2.3698  2.4046  2.2953  2.2953  2.2635  2.2635  2.1387  2.1387  1.9033
  1.5020  1.5020  1.4259  0.2326  0.2326  0.0007  0.0666  0.0666  0.0270  0.1097
  0.1097  0.2077  1.2564  1.0713  1.0713  0.3887  0.8301  0.8301  0.8679  0.8679
  0.9941  0.9941  0.7112  0.7112  0.6693  0.6693  0.7210  0.7210  0.7047  0.6712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       188.59141860
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438847.42097671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.42682313
  PAW double counting   =     28850.79885042   -28917.15422217
  entropy T*S    EENTRO =        -0.00000279
  eigenvalues    EBANDS =     -3829.99542439
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.56462214 eV

  energy without entropy =     -636.56461935  energy(sigma->0) =     -636.56462074


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.2977: real time      1.3066
    SETDIJ:  cpu time      0.0271: real time      0.0273
     EDDAV:  cpu time    254.5886: real time    256.8245
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      6.5558: real time      6.6054
    MIXING:  cpu time      0.1930: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time    262.6628: real time    264.9589

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.4792862E+00  (-0.1426753E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4282450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.694267      0.000000     -1.314109 electrons x Angstroem
 Tr[quadrupol]     -3259.860382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078269 eV
 added-field ion interaction         30.605001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32305E+00    rms(broyden)= 0.32305E+00
  rms(prec ) = 0.38305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0721
  2.3778  2.3778  2.4098  2.4098  2.2740  2.2303  2.2303  2.1285  2.1285  1.8852
  1.5211  1.5211  1.5043  0.2336  0.2336  0.0003  0.0660  0.0660  0.0271  0.1065
  0.1065  0.2080  1.1067  1.1067  1.2442  0.3884  0.8251  0.8251  1.0701  1.0701
  0.8588  0.8588  0.7181  0.7181  0.9059  0.6699  0.6699  0.7214  0.7214  0.6896
  0.7427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.09599677
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438601.54106636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.20774643
  PAW double counting   =     28851.90373740   -28918.35655522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4063.58410678
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.08533599 eV

  energy without entropy =     -636.08533599  energy(sigma->0) =     -636.08533599


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.3010: real time      1.3098
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    239.9084: real time    242.0086
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5417: real time      6.5948
    MIXING:  cpu time      0.1938: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time    247.9717: real time    250.1351

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.2015750E+00  (-0.6108661E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4316943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.664819      0.000000     -1.258371 electrons x Angstroem
 Tr[quadrupol]     -3255.969815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071770 eV
 added-field ion interaction         29.306882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29604E+00    rms(broyden)= 0.29604E+00
  rms(prec ) = 0.35910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0786
  2.4978  2.4978  2.3873  2.3873  2.2885  2.2885  2.1506  2.1506  2.0736  1.8830
  1.6026  1.4914  1.4914  1.3263  1.3263  0.0008  0.0656  0.0656  0.0268  0.2404
  0.2404  0.1071  0.1071  1.2263  0.2091  1.0559  1.0559  0.3885  0.8775  0.8775
  0.8227  0.8227  0.8808  0.8808  0.6685  0.6685  0.6675  0.6675  0.7206  0.7206
  0.7117  0.6819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       175.80437647
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438574.23193638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.11753117
  PAW double counting   =     28855.27554702   -28921.75129858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4089.28689249
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.88376102 eV

  energy without entropy =     -635.88376102  energy(sigma->0) =     -635.88376102


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.3049: real time      1.3143
    SETDIJ:  cpu time      0.0501: real time      0.0502
     EDDAV:  cpu time    262.4853: real time    264.8048
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5434: real time      6.5936
    MIXING:  cpu time      0.2042: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    270.5886: real time    272.9692

 eigenvalue-minimisations  :  5244
 total energy-change (2. order) :-0.8715220E-02  (-0.1316107E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4278079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.609601      0.000000     -1.153855 electrons x Angstroem
 Tr[quadrupol]     -3262.891783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060343 eV
 added-field ion interaction         26.872748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30234E+00    rms(broyden)= 0.30234E+00
  rms(prec ) = 0.36373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0861
  2.5211  2.5211  2.3857  2.3857  2.2942  2.2942  2.1444  2.1444  2.0806  1.8559
  1.5589  1.5589  1.5748  1.4681  1.4681  0.2305  0.2305  0.0001  0.0666  0.0666
  0.0244  0.1038  0.1038  0.1961  1.2218  1.0437  1.0437  0.3879  1.0088  1.0088
  0.8191  0.8191  0.8488  0.8488  0.7337  0.7337  0.6571  0.6571  0.7177  0.7177
  0.7778  0.6647  0.7118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.38166892
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438622.14304801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.08962240
  PAW double counting   =     28839.91148743   -28906.39026963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4038.93084913
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.89247624 eV

  energy without entropy =     -635.89247624  energy(sigma->0) =     -635.89247624


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.3012: real time      1.3109
    SETDIJ:  cpu time      0.0285: real time      0.0286
     EDDAV:  cpu time    275.4956: real time    277.9054
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5543: real time      6.6130
    MIXING:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    283.5813: real time    286.0611

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.1291534E+00  (-0.8096886E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4279917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.598593      0.000000     -1.133018 electrons x Angstroem
 Tr[quadrupol]     -3269.424514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.058183 eV
 added-field ion interaction         26.387462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30801E+00    rms(broyden)= 0.30801E+00
  rms(prec ) = 0.36786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1026
  2.5038  2.5038  2.3916  2.3916  2.3083  2.3083  2.0123  2.0123  2.1422  2.1422
  2.0491  1.7292  1.7292  1.3769  1.3769  0.2303  0.2303  0.0002  0.0694  0.0694
  0.0252  0.1051  0.1051  0.2403  1.2690  1.0944  1.0944  0.3973  0.9869  0.9869
  0.8225  0.8225  0.8316  0.8316  1.0049  0.7252  0.7252  0.6376  0.6376  0.8002
  0.7183  0.7183  0.6440  0.7113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.89854310
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438665.45369437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.06688320
  PAW double counting   =     28835.75523023   -28902.23344154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3994.98575524
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.76332285 eV

  energy without entropy =     -635.76332285  energy(sigma->0) =     -635.76332285


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.2926: real time      1.3024
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    270.1384: real time    272.5368
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5756: real time      6.6228
    MIXING:  cpu time      0.1943: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time    278.2276: real time    280.6840

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.8031035E-01  (-0.8129352E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4287769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.576783      0.000000     -1.091736 electrons x Angstroem
 Tr[quadrupol]     -3274.528758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.054021 eV
 added-field ion interaction         25.426023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30683E+00    rms(broyden)= 0.30683E+00
  rms(prec ) = 0.36618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2267
  2.4567  2.4567  2.4844  2.3510  2.3045  2.3045  2.2382  2.0967  1.9506  1.9506
  1.8317  1.8317  0.0001  0.0269  1.7208  1.3868  1.3868  1.3911  1.3911  0.3634
  0.3634  1.1440  1.1440  0.3615  0.8948  0.8948  0.7412  0.7412  0.9103  0.9103
  0.9203  0.6265  0.6265  0.6553  0.6553  0.6952  0.6952  0.6658  0.7167  0.7806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       171.94126678
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438699.13914355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.04719287
  PAW double counting   =     28832.31944570   -28898.79923209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3960.24145398
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.68301250 eV

  energy without entropy =     -635.68301250  energy(sigma->0) =     -635.68301250


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.2979: real time      1.3064
    SETDIJ:  cpu time      0.0243: real time      0.0245
     EDDAV:  cpu time    287.8426: real time    290.4007
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5295: real time      6.5763
    MIXING:  cpu time      0.1884: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time    295.8836: real time    298.4984

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.4930861E+00  (-0.1715565E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4443513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.282045      0.000000     -0.533855 electrons x Angstroem
 Tr[quadrupol]     -3276.254102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012917 eV
 added-field ion interaction         12.433228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29417E+00    rms(broyden)= 0.29417E+00
  rms(prec ) = 0.35427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2327
  2.4635  2.4635  2.4837  2.3759  2.3759  2.2579  2.2579  2.1017  1.9504  1.9504
  1.8941  1.8941  0.0017  0.0269  1.6278  1.4520  1.4520  1.4134  1.4134  0.3651
  0.3651  1.2044  1.2044  0.3578  0.9098  0.9098  0.7440  0.7440  0.9183  0.9183
  0.9552  0.9552  0.6356  0.6356  0.6435  0.6435  0.6993  0.6993  0.6576  0.7112
  0.8092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.98957529
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438728.79057626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.97701125
  PAW double counting   =     28835.35740031   -28901.91222972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3917.98619122
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.17609857 eV

  energy without entropy =     -636.17609857  energy(sigma->0) =     -636.17609857


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.2962: real time      1.3044
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    249.6311: real time    251.8984
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5261: real time      6.5729
    MIXING:  cpu time      0.1929: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time    257.6731: real time    259.9974

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.3026383E+00  (-0.1748326E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4235047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.406696      0.000000     -0.769795 electrons x Angstroem
 Tr[quadrupol]     -3286.809702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026858 eV
 added-field ion interaction         17.928169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34140E+00    rms(broyden)= 0.34140E+00
  rms(prec ) = 0.39399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2267
  2.4789  2.4789  2.4993  2.3640  2.3640  2.2490  2.2490  2.0983  2.0983  2.0443
  2.0443  1.6616  1.6616  0.0009  0.0268  1.5647  1.4204  1.4204  1.2245  1.2245
  0.3449  0.3449  1.1830  1.1830  0.9118  0.9118  0.3601  0.7551  0.7551  0.9379
  0.9379  0.6249  0.6249  0.8553  0.8553  0.6352  0.6352  0.6815  0.6815  0.6551
  0.7377  0.7377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       164.47057458
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438803.42771038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.93173755
  PAW double counting   =     28842.85288937   -28909.41390495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3848.47595815
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.87346022 eV

  energy without entropy =     -635.87346022  energy(sigma->0) =     -635.87346022


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.3036: real time      1.3120
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time    237.7897: real time    239.9153
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5326: real time      6.5864
    MIXING:  cpu time      0.1983: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time    245.8467: real time    248.0364

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.3501106E+00  (-0.4910684E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4333317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.484411      0.000000     -0.916895 electrons x Angstroem
 Tr[quadrupol]     -3283.557611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038103 eV
 added-field ion interaction         21.354062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33196E+00    rms(broyden)= 0.33196E+00
  rms(prec ) = 0.38482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2126
  2.5059  2.5059  2.5077  2.3492  2.3492  2.2673  2.2673  2.0438  2.0438  2.0962
  2.0962  1.6828  1.6828  0.0015  0.0266  1.4574  1.4574  1.3050  1.3050  0.3010
  0.3010  0.9378  0.9378  1.2142  1.2142  0.3648  0.9288  0.9288  0.9776  0.9776
  0.7479  0.7479  0.9373  0.6972  0.6972  0.5642  0.5642  0.7062  0.6613  0.6726
  0.6726  0.7183  0.7183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.88522214
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438774.93889321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.93548219
  PAW double counting   =     28834.14717724   -28900.68454375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3880.05670597
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.52334959 eV

  energy without entropy =     -635.52334959  energy(sigma->0) =     -635.52334959


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.2983: real time      1.3068
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    251.2359: real time    253.5175
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5595: real time      6.6079
    MIXING:  cpu time      0.2034: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    259.3230: real time    261.6628

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.1457292E+00  (-0.4068116E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4335117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.508560      0.000000     -0.962603 electrons x Angstroem
 Tr[quadrupol]     -3282.336363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041997 eV
 added-field ion interaction         22.418591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31951E+00    rms(broyden)= 0.31951E+00
  rms(prec ) = 0.37357E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2236
  2.5359  2.5359  2.4905  2.3603  2.3603  2.2720  2.2720  2.1613  2.0401  2.0401
  1.9357  0.0009  0.0272  1.6831  1.6831  1.5537  1.5537  1.3068  1.3068  0.3549
  0.3549  1.0912  1.0912  1.3045  0.9455  0.9455  0.3646  0.7704  0.7704  1.0224
  1.0224  1.0775  1.0144  0.7890  0.7890  0.6133  0.6133  0.6309  0.6309  0.7344
  0.6709  0.6709  0.7235  0.7235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       168.94585799
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438763.03122559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91853799
  PAW double counting   =     28831.78454771   -28898.31590241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3892.86834781
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.37762036 eV

  energy without entropy =     -635.37762036  energy(sigma->0) =     -635.37762036


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.3001: real time      1.3106
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time    248.9719: real time    251.2162
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5121: real time      6.5614
    MIXING:  cpu time      0.1972: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time    257.0070: real time    259.3129

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) : 0.2282177E+00  (-0.3313344E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4323554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.554170      0.000000     -1.048935 electrons x Angstroem
 Tr[quadrupol]     -3280.836738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.049868 eV
 added-field ion interaction         24.429207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30683E+00    rms(broyden)= 0.30683E+00
  rms(prec ) = 0.36220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2707
  2.5235  2.5235  2.4469  2.3961  2.3040  2.2499  2.2499  2.0856  2.0856  1.9794
  1.9794  0.0025  0.0269  1.7414  1.7414  1.5647  1.4373  1.4373  1.3243  1.3243
  1.4095  0.9198  0.9198  0.3936  0.3936  0.9226  0.9226  0.7246  0.7246  0.9025
  0.9025  0.8013  0.8013  0.5998  0.5998  0.5871  0.6963  0.6963  0.7290  0.7591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       170.94860324
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438747.69848556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91619890
  PAW double counting   =     28824.80751189   -28891.33334510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3909.97879783
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.14940268 eV

  energy without entropy =     -635.14940268  energy(sigma->0) =     -635.14940268


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.2991: real time      1.3071
    SETDIJ:  cpu time      0.0342: real time      0.0343
     EDDAV:  cpu time    252.4666: real time    254.7302
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5214: real time      6.5682
    MIXING:  cpu time      0.1847: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time    260.5067: real time    262.8262

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.2199132E+00  (-0.1378638E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4290425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.634645      0.000000     -1.201258 electrons x Angstroem
 Tr[quadrupol]     -3285.125567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065403 eV
 added-field ion interaction         27.976742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30890E+00    rms(broyden)= 0.30890E+00
  rms(prec ) = 0.36369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2836
  2.5796  2.5796  2.3798  2.3798  2.3903  2.2244  2.2244  2.1979  2.1979  2.0035
  2.0035  1.8845  1.8845  0.0020  0.0268  1.4771  1.4771  1.6482  1.5490  1.0031
  1.0031  1.3157  0.4194  0.4194  0.9853  0.9853  0.7283  0.7283  0.9679  0.9679
  0.6227  0.6227  0.7606  0.7606  0.8835  0.8835  0.5867  0.6963  0.6963  0.7745
  0.7065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       174.48060333
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438770.15657934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94074701
  PAW double counting   =     28826.20065309   -28892.72619006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3890.85763525
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.92948945 eV

  energy without entropy =     -634.92948945  energy(sigma->0) =     -634.92948945


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.2989: real time      1.3079
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time    255.6576: real time    257.9870
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6269: real time      6.6743
    MIXING:  cpu time      0.1927: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time    263.8016: real time    266.1891

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2142727E+00  (-0.2180157E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4040904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.718020      0.000000     -1.359070 electrons x Angstroem
 Tr[quadrupol]     -3289.192532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083716 eV
 added-field ion interaction         31.652111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35819E+00    rms(broyden)= 0.35819E+00
  rms(prec ) = 0.37507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2529
  2.5764  2.5764  2.3827  2.3827  2.3936  2.2245  2.2245  2.1996  2.1996  2.0047
  2.0047  1.8837  1.8837  0.0000  0.0041  0.0278  1.4770  1.4770  1.6419  1.5512
  1.0030  1.0030  1.3163  0.4182  0.4182  0.9865  0.9865  0.7282  0.7282  0.9659
  0.9659  0.6245  0.6245  0.7540  0.7540  0.5856  0.8821  0.8821  0.6966  0.6966
  0.7808  0.7069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.13765852
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438792.11836779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94712142
  PAW double counting   =     28827.77760817   -28894.29557145
  entropy T*S    EENTRO =        -0.00988294
  eigenvalues    EBANDS =     -3872.34269446
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.71521675 eV

  energy without entropy =     -634.70533380  energy(sigma->0) =     -634.71027527


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.2995: real time      1.3077
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time    226.4404: real time    228.5218
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5788: real time      6.6445
    MIXING:  cpu time      0.1983: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time    234.5481: real time    236.7045

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.4265990E-02  (-0.1203171E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4114019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.715660      0.000000     -1.354603 electrons x Angstroem
 Tr[quadrupol]     -3288.900806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083167 eV
 added-field ion interaction         31.548085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33681E+00    rms(broyden)= 0.33681E+00
  rms(prec ) = 0.35976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2318
  2.5619  2.5619  2.4515  2.3899  2.3899  2.2134  2.2134  2.1974  2.1974  2.0148
  2.0148  1.8723  1.8723  1.4906  1.4906  1.6126  1.6126  0.0014  0.0269  0.0318
  0.1706  1.0093  1.0093  1.2837  0.3858  0.9685  0.9685  1.0452  0.7239  0.7239
  0.4599  0.9112  0.9112  0.8936  0.7689  0.7689  0.6448  0.6448  0.5828  0.6962
  0.6962  0.7754  0.7074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.03418282
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438790.32273604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94609353
  PAW double counting   =     28827.74668997   -28894.26476022
  entropy T*S    EENTRO =        -0.00737944
  eigenvalues    EBANDS =     -3874.03195315
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.71095076 eV

  energy without entropy =     -634.70357131  energy(sigma->0) =     -634.70726103


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.3003: real time      1.3087
    SETDIJ:  cpu time      0.0315: real time      0.0316
     EDDAV:  cpu time    246.8698: real time    249.1043
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      6.6052: real time      6.6568
    MIXING:  cpu time      0.2041: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time    255.0166: real time    257.3145

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2717679E-01  (-0.7096194E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3948455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.728349      0.000000     -1.378620 electrons x Angstroem
 Tr[quadrupol]     -3288.863090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086142 eV
 added-field ion interaction         32.107428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41129E+00    rms(broyden)= 0.41129E+00
  rms(prec ) = 0.42284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2067
  2.5774  2.5774  2.4331  2.3985  2.3985  2.2100  2.2100  2.1993  2.1993  2.0194
  2.0194  1.8657  1.8657  1.4897  1.4897  1.6077  1.6077  0.1601  0.1601  0.0010
  0.0278  0.0278  0.9874  0.9874  1.2580  1.1056  0.3971  0.9591  0.9591  0.4566
  0.7270  0.7270  0.9109  0.9109  0.8905  0.7701  0.7701  0.6275  0.6275  0.5828
  0.7036  0.7036  0.7745  0.7119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.59055031
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438789.23081432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94429996
  PAW double counting   =     28829.60331776   -28896.12169210
  entropy T*S    EENTRO =        -0.01396267
  eigenvalues    EBANDS =     -3875.64438468
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.68377397 eV

  energy without entropy =     -634.66981130  energy(sigma->0) =     -634.67679263


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.2985: real time      1.3072
    SETDIJ:  cpu time      0.0361: real time      0.0362
     EDDAV:  cpu time    228.7450: real time    230.7870
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6380: real time      6.6915
    MIXING:  cpu time      0.1972: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time    236.9162: real time    239.0229

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) : 0.8226952E-02  (-0.3857912E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4018853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.727872      0.000000     -1.377718 electrons x Angstroem
 Tr[quadrupol]     -3288.715622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086029 eV
 added-field ion interaction         32.086420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36910E+00    rms(broyden)= 0.36910E+00
  rms(prec ) = 0.38338E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2292
  2.6142  2.6142  2.4454  2.3214  2.3214  2.1728  2.1728  2.1849  2.0694  1.8789
  1.8789  1.8810  1.8810  0.8455  0.8455  1.5278  1.5278  0.0035  0.0273  0.0291
  0.2621  1.3494  1.0394  1.0394  1.2578  0.4054  0.4054  1.0028  0.9464  0.9464
  0.7335  0.7335  0.8261  0.8261  0.6344  0.6344  0.6948  0.6948  0.6727  0.8200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.56965463
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438788.28827747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.94594345
  PAW double counting   =     28830.39093714   -28896.91034804
  entropy T*S    EENTRO =        -0.01145927
  eigenvalues    EBANDS =     -3876.56090922
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.67554701 eV

  energy without entropy =     -634.66408774  energy(sigma->0) =     -634.66981738


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.3000: real time      1.3081
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time    239.3786: real time    241.5263
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      6.6318: real time      6.6849
    MIXING:  cpu time      0.1877: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time    247.5255: real time    249.7357

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) : 0.8163112E-01  (-0.3088930E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3857471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.749497      0.000000     -1.418649 electrons x Angstroem
 Tr[quadrupol]     -3288.054832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091217 eV
 added-field ion interaction         33.039684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46281E+00    rms(broyden)= 0.46281E+00
  rms(prec ) = 0.47647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2202
  2.7815  1.0633  1.0633  2.4534  2.4534  2.3416  2.3416  2.1713  2.1713  2.1858
  1.8611  1.8611  2.0715  1.8860  1.8860  1.5229  1.5229  0.0020  0.0264  0.0293
  1.3636  1.0510  1.0510  0.2115  1.2498  0.4136  0.4136  0.3910  1.0059  0.9603
  0.9603  0.7300  0.7300  0.6744  0.6744  0.8324  0.8324  0.8071  0.6554  0.6554
  0.6695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       179.51773091
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438781.56132342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92483718
  PAW double counting   =     28835.16876021   -28901.68789750
  entropy T*S    EENTRO =        -0.01481084
  eigenvalues    EBANDS =     -3884.13012420
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.59391589 eV

  energy without entropy =     -634.57910506  energy(sigma->0) =     -634.58651047


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.3011: real time      1.3102
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    240.7956: real time    242.9816
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5960: real time      6.6404
    MIXING:  cpu time      0.2016: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    248.9211: real time    251.1621

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.5685756E-01  (-0.3053112E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4069534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.752310      0.000000     -1.423974 electrons x Angstroem
 Tr[quadrupol]     -3287.166747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091903 eV
 added-field ion interaction         33.163712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33884E+00    rms(broyden)= 0.33884E+00
  rms(prec ) = 0.35671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2440
  2.9315  2.4692  2.4692  1.6931  1.6931  2.4363  2.3142  2.3142  2.1661  2.1348
  2.1103  1.8932  1.8932  1.8852  1.8852  1.4791  1.4791  0.0019  0.0293  0.0269
  1.3387  1.1712  1.1712  0.1877  1.1295  0.3889  0.3889  0.5404  0.5404  0.8616
  0.8616  0.9770  0.8720  0.8720  0.7230  0.7230  0.6330  0.6330  0.8449  0.7084
  0.7084  0.6674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       179.64107276
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438775.27687582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91918798
  PAW double counting   =     28836.38167603   -28902.90146258
  entropy T*S    EENTRO =        -0.00930287
  eigenvalues    EBANDS =     -3890.48026561
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.53705833 eV

  energy without entropy =     -634.52775547  energy(sigma->0) =     -634.53240690


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.3066: real time      1.3140
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    258.8533: real time    261.2311
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6200: real time      6.6672
    MIXING:  cpu time      0.2082: real time      0.2092
    --------------------------------------------
      LOOP:  cpu time    267.0234: real time    269.4569

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1248767E+00  (-0.7301271E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4047471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.780820      0.000000     -1.477937 electrons x Angstroem
 Tr[quadrupol]     -3286.632426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099001 eV
 added-field ion interaction         34.420476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33415E+00    rms(broyden)= 0.33415E+00
  rms(prec ) = 0.35039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2570
  3.3994  2.0441  2.0441  2.4520  2.4520  2.4255  2.3139  2.3139  2.1925  2.0851
  2.0851  1.8769  1.8769  1.7072  1.7072  1.5411  1.5411  0.0018  0.0294  0.0278
  0.1833  1.1029  1.1029  1.2964  1.2964  0.4010  0.4010  0.8240  0.8240  0.9761
  0.9140  0.9140  0.5930  0.5930  0.7768  0.7768  0.5908  0.5908  0.7097  0.7097
  0.8380  0.8380  0.6837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       180.89073912
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438769.93753641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92101585
  PAW double counting   =     28842.27692790   -28908.80058971
  entropy T*S    EENTRO =        -0.01030118
  eigenvalues    EBANDS =     -3896.94134897
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.41218162 eV

  energy without entropy =     -634.40188044  energy(sigma->0) =     -634.40703103


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.3083: real time      1.3155
    SETDIJ:  cpu time      0.0368: real time      0.0369
     EDDAV:  cpu time    247.0562: real time    249.2425
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5963: real time      6.6598
    MIXING:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    255.1999: real time    257.4590

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.1264733E+00  (-0.1188104E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3808215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817245      0.000000     -1.546883 electrons x Angstroem
 Tr[quadrupol]     -3286.633806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108453 eV
 added-field ion interaction         36.026185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43996E+00    rms(broyden)= 0.43996E+00
  rms(prec ) = 0.45567E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2401
  3.4153  2.0600  2.0600  2.4658  2.4658  2.4412  2.3137  2.3137  2.1879  2.0868
  2.0868  1.8789  1.8789  1.6855  1.6855  1.5446  1.5446  0.0025  0.0523  0.0523
  0.0283  0.1409  1.1050  1.1050  1.3037  1.3037  0.4208  0.4208  0.9658  0.9658
  1.0160  0.7858  0.7858  0.9160  0.9160  0.6481  0.6481  0.5691  0.5691  0.6999
  0.6999  0.8510  0.8510  0.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.48699657
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438767.47182301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92287638
  PAW double counting   =     28843.99236953   -28910.51495384
  entropy T*S    EENTRO =        -0.01538781
  eigenvalues    EBANDS =     -3900.87469795
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.28570836 eV

  energy without entropy =     -634.27032055  energy(sigma->0) =     -634.27801445


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.3017: real time      1.3174
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    234.7741: real time    236.9197
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5874: real time      6.6346
    MIXING:  cpu time      0.1940: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time    242.8824: real time    245.0924

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.1494668E-02  (-0.3172648E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3817093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817518      0.000000     -1.547401 electrons x Angstroem
 Tr[quadrupol]     -3286.698177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108525 eV
 added-field ion interaction         36.038252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43424E+00    rms(broyden)= 0.43424E+00
  rms(prec ) = 0.44931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2080
  3.2390  2.4255  2.4255  2.4099  2.2688  2.2688  1.8050  1.8050  2.1684  2.0343
  1.7710  1.7710  1.8225  1.8225  1.4560  1.4560  1.2303  1.2303  1.1176  1.1176
  0.0259  0.0259  0.0048  0.0275  0.1365  0.1365  1.0652  0.7919  0.7919  0.8587
  0.8587  0.8688  0.8688  0.5967  0.5967  0.4902  0.4902  0.6910  0.6910  0.6594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.49899051
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438767.91523394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92331973
  PAW double counting   =     28843.57621626   -28910.09845709
  entropy T*S    EENTRO =        -0.01539535
  eigenvalues    EBANDS =     -3900.44256559
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.28421369 eV

  energy without entropy =     -634.26881834  energy(sigma->0) =     -634.27651601


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.3123: real time      1.3201
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time    246.4868: real time    248.7270
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6157: real time      6.6638
    MIXING:  cpu time      0.1903: real time      0.1914
    --------------------------------------------
      LOOP:  cpu time    254.6271: real time    256.9244

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.4479488E-02  (-0.1545340E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3850188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815336      0.000000     -1.543270 electrons x Angstroem
 Tr[quadrupol]     -3286.715060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107947 eV
 added-field ion interaction         35.942039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41238E+00    rms(broyden)= 0.41238E+00
  rms(prec ) = 0.42516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2008
  3.2330  2.3037  2.3037  2.4109  2.0723  2.0723  2.2724  2.2724  2.1745  2.0436
  1.7302  1.7302  1.7611  1.7611  1.1702  1.1702  1.4667  1.4667  0.0143  0.1329
  0.1329  0.0256  0.0645  0.0645  1.1929  1.1929  1.0687  0.8063  0.8063  0.5162
  0.5162  0.8557  0.8557  0.5296  0.6177  0.6177  0.8164  0.8164  0.7593  0.7593
  0.6577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.40335623
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438768.12060281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92189142
  PAW double counting   =     28844.17750784   -28910.70027459
  entropy T*S    EENTRO =        -0.01549539
  eigenvalues    EBANDS =     -3900.13502868
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.27973420 eV

  energy without entropy =     -634.26423881  energy(sigma->0) =     -634.27198651


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.3107: real time      1.3193
    SETDIJ:  cpu time      0.0267: real time      0.0267
     EDDAV:  cpu time    245.7412: real time    247.8841
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6044: real time      6.6522
    MIXING:  cpu time      0.1919: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time    253.8758: real time    256.0765

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) : 0.5325896E-01  (-0.2005674E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4000529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.818929      0.000000     -1.550070 electrons x Angstroem
 Tr[quadrupol]     -3286.650995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108900 eV
 added-field ion interaction         36.100426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32873E+00    rms(broyden)= 0.32873E+00
  rms(prec ) = 0.34147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2253
  3.2100  2.6714  2.6714  2.4423  2.2894  2.2588  2.2588  2.1420  2.0591  2.0591
  1.9576  1.3020  1.3020  1.6045  1.6045  1.7107  1.4846  1.4846  1.2401  1.2401
  0.2185  0.2185  0.0007  0.0397  0.0290  0.1424  1.0606  0.8099  0.8099  0.5724
  0.5724  0.8292  0.8292  0.9136  0.7567  0.7567  0.5268  0.6284  0.6284  0.7809
  0.6733  0.6733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.56078957
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438767.07634775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91618311
  PAW double counting   =     28844.54875358   -28911.07056106
  entropy T*S    EENTRO =        -0.01276449
  eigenvalues    EBANDS =     -3901.28143998
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.22647524 eV

  energy without entropy =     -634.21371075  energy(sigma->0) =     -634.22009300


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.3070: real time      1.3196
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    255.3718: real time    257.6562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6302: real time      6.6820
    MIXING:  cpu time      0.1978: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time    263.5351: real time    265.8851

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5119636E-01  (-0.6706061E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3701178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847640      0.000000     -1.604414 electrons x Angstroem
 Tr[quadrupol]     -3288.092155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116670 eV
 added-field ion interaction         37.366065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49991E+00    rms(broyden)= 0.49991E+00
  rms(prec ) = 0.53077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2050
  3.1725  2.6556  2.6556  2.4552  2.3402  2.2557  2.2557  2.1781  2.0438  2.0438
  1.9711  1.6208  1.6208  1.7018  1.2821  1.2821  1.4824  1.4824  1.2488  1.2488
  0.0681  0.0011  0.0110  0.0285  0.1903  0.1903  1.1137  0.3645  0.8093  0.8093
  0.9379  0.7869  0.7869  0.8026  0.8026  0.5780  0.5780  0.8069  0.6199  0.6199
  0.5565  0.6785  0.6785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.81865944
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438773.80317907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91285322
  PAW double counting   =     28844.16793668   -28910.68542859
  entropy T*S    EENTRO =        -0.01653301
  eigenvalues    EBANDS =     -3895.75849933
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.17527888 eV

  energy without entropy =     -634.15874587  energy(sigma->0) =     -634.16701237


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.3098: real time      1.3181
    SETDIJ:  cpu time      0.0269: real time      0.0270
     EDDAV:  cpu time    220.7211: real time    222.6994
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6278: real time      6.6767
    MIXING:  cpu time      0.2081: real time      0.2091
    --------------------------------------------
      LOOP:  cpu time    228.8953: real time    230.9319

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.1241162E-01  (-0.1186437E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3693226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845290      0.000000     -1.599967 electrons x Angstroem
 Tr[quadrupol]     -3288.318361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116024 eV
 added-field ion interaction         37.262492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51308E+00    rms(broyden)= 0.51308E+00
  rms(prec ) = 0.54607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1886
  3.2348  2.6516  2.6516  2.4530  2.3289  2.2596  2.2596  2.1863  2.0397  2.0397
  1.9712  1.6462  1.6462  1.3360  1.3360  1.7323  1.4878  1.4878  1.2133  1.2133
  0.1051  0.1051  0.1959  0.1959  0.0126  0.0126  0.0290  1.0979  0.8127  0.8127
  0.8182  0.8182  0.8885  0.8885  0.7671  0.7671  0.5653  0.5653  0.4880  0.5823
  0.5823  0.6730  0.6730  0.6685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.71573268
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438775.37239069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91032552
  PAW double counting   =     28843.19124193   -28909.70756979
  entropy T*S    EENTRO =        -0.01676001
  eigenvalues    EBANDS =     -3894.09718192
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.18769050 eV

  energy without entropy =     -634.17093049  energy(sigma->0) =     -634.17931049


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.3099: real time      1.3186
    SETDIJ:  cpu time      0.0339: real time      0.0340
     EDDAV:  cpu time    251.4337: real time    253.6628
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6242: real time      6.6703
    MIXING:  cpu time      0.1966: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time    259.5994: real time    261.8846

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1707921E-04  (-0.6317790E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3693124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845288      0.000000     -1.599962 electrons x Angstroem
 Tr[quadrupol]     -3288.318769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116023 eV
 added-field ion interaction         37.262390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51322E+00    rms(broyden)= 0.51322E+00
  rms(prec ) = 0.54621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1480
  2.9906  2.7378  2.7378  2.4082  2.3275  2.1198  2.1198  1.9925  1.9925  1.7467
  1.7467  1.6017  1.6017  1.2094  1.2094  1.4079  1.4079  1.3605  0.1566  0.1566
  0.1787  0.1787  0.0114  0.0014  0.0333  0.0231  0.8066  0.8066  0.4968  0.4968
  1.0074  1.0074  0.8744  0.8744  0.5485  0.7304  0.7304  0.7282  0.6776  0.6776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.71563100
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438775.37551411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91039367
  PAW double counting   =     28843.18896419   -28909.70528959
  entropy T*S    EENTRO =        -0.01676203
  eigenvalues    EBANDS =     -3894.09400832
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.18767342 eV

  energy without entropy =     -634.17091138  energy(sigma->0) =     -634.17929240


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.3114: real time      1.3203
    SETDIJ:  cpu time      0.0364: real time      0.0366
     EDDAV:  cpu time    253.1368: real time    255.3618
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5869: real time      6.6446
    MIXING:  cpu time      0.1986: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time    261.2717: real time    263.5646

 eigenvalue-minimisations  :  4988
 total energy-change (2. order) :-0.7048061E-02  (-0.2008933E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3736108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837147      0.000000     -1.584553 electrons x Angstroem
 Tr[quadrupol]     -3288.264734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113799 eV
 added-field ion interaction         36.903515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47218E+00    rms(broyden)= 0.47218E+00
  rms(prec ) = 0.49687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1399
  2.9787  2.7338  2.7338  2.4001  2.4001  2.0729  2.0729  2.0989  2.0018  1.7051
  1.7051  1.3275  1.3275  1.7307  1.4373  1.4373  1.4691  1.4691  0.1896  0.0560
  0.2090  0.2090  0.0708  0.0638  0.0041  0.0221  0.0221  1.1148  0.8012  0.8012
  0.9768  0.8778  0.8778  0.7616  0.7616  0.5528  0.5528  0.7446  0.6858  0.6858
  0.5944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.35898042
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438776.08947379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91368434
  PAW double counting   =     28843.44355036   -28909.96114732
  entropy T*S    EENTRO =        -0.01512164
  eigenvalues    EBANDS =     -3893.03410561
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.19472148 eV

  energy without entropy =     -634.17959984  energy(sigma->0) =     -634.18716066


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.3092: real time      1.3182
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time    226.4396: real time    228.4440
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6163: real time      6.6682
    MIXING:  cpu time      0.1866: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time    234.5772: real time    236.6436

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.6049172E-02  (-0.1780062E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3727063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836558      0.000000     -1.583439 electrons x Angstroem
 Tr[quadrupol]     -3288.354672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113639 eV
 added-field ion interaction         36.877557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48105E+00    rms(broyden)= 0.48105E+00
  rms(prec ) = 0.50757E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  2.8202  2.8202  2.8703  2.4527  2.4527  2.1882  2.0137  1.9956  1.9956  1.4868
  1.4868  1.6284  1.6284  1.7276  1.5807  1.4145  1.4145  1.3264  0.0970  0.0970
  0.1431  0.1431  0.0101  0.0101  0.0190  0.0340  0.3357  0.3357  1.2236  0.5602
  0.5602  0.8068  0.8068  0.9788  0.8057  0.8057  0.8718  0.8718  0.6233  0.6233
  0.7539  0.7539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.33318198
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438776.59252683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.91100223
  PAW double counting   =     28843.10470994   -28909.62164104
  entropy T*S    EENTRO =        -0.01558524
  eigenvalues    EBANDS =     -3892.49672511
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.18867231 eV

  energy without entropy =     -634.17308706  energy(sigma->0) =     -634.18087968


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.3130: real time      1.3224
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    249.3170: real time    251.5018
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5913: real time      6.6392
    MIXING:  cpu time      0.2086: real time      0.2096
    --------------------------------------------
      LOOP:  cpu time    257.4539: real time    259.6970

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.9722716E-02  (-0.2665046E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3731390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834712      0.000000     -1.579944 electrons x Angstroem
 Tr[quadrupol]     -3288.636302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113138 eV
 added-field ion interaction         36.796171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47543E+00    rms(broyden)= 0.47543E+00
  rms(prec ) = 0.50088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1518
  2.9715  2.9715  2.7896  2.5936  2.4898  2.2350  1.6325  1.6325  2.0204  1.9514
  1.9514  1.7780  1.7780  1.6609  1.4290  1.4290  1.4634  1.2596  1.2596  0.9258
  0.9258  0.0456  0.0695  0.0695  0.0023  0.0298  0.0179  0.1760  0.1760  0.1911
  0.8294  0.8294  0.9891  0.9891  0.4807  0.5509  0.5509  0.7563  0.7563  0.7664
  0.7664  0.6681  0.6681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.25229654
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438778.42640000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.90955870
  PAW double counting   =     28842.81861636   -28909.33492511
  entropy T*S    EENTRO =        -0.01523213
  eigenvalues    EBANDS =     -3890.57177573
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.17894959 eV

  energy without entropy =     -634.16371746  energy(sigma->0) =     -634.17133353


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.3099: real time      1.3184
    SETDIJ:  cpu time      0.0244: real time      0.0246
     EDDAV:  cpu time    251.1216: real time    253.4169
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5966: real time      6.6460
    MIXING:  cpu time      0.2080: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time    259.2617: real time    261.6167

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.2127673E-01  (-0.3757340E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3625966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834943      0.000000     -1.580382 electrons x Angstroem
 Tr[quadrupol]     -3289.884874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113201 eV
 added-field ion interaction         36.806374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58747E+00    rms(broyden)= 0.58747E+00
  rms(prec ) = 0.63351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1526
  2.7745  2.7745  2.7105  2.7105  2.4637  1.5937  1.5937  2.2555  1.9625  1.9625
  2.0218  2.0218  2.0106  1.6584  1.4911  1.4911  1.4636  1.3045  1.3045  0.9514
  0.9514  0.1126  0.1126  0.1551  0.1551  0.0265  0.0017  0.0359  0.0181  1.0349
  1.0349  0.8404  0.8404  0.8389  0.8389  0.3351  0.3878  0.5408  0.5408  0.5309
  0.7557  0.7557  0.6750  0.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.26243707
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438786.06957463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89983704
  PAW double counting   =     28839.41361623   -28905.92458412
  entropy T*S    EENTRO =        -0.01669580
  eigenvalues    EBANDS =     -3882.91162042
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.15767286 eV

  energy without entropy =     -634.14097706  energy(sigma->0) =     -634.14932496


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.3093: real time      1.3172
    SETDIJ:  cpu time      0.0411: real time      0.0412
     EDDAV:  cpu time    225.5384: real time    227.5341
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5936: real time      6.6465
    MIXING:  cpu time      0.1978: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time    233.6812: real time    235.7387

 eigenvalue-minimisations  :  4308
 total energy-change (2. order) : 0.1691439E-01  (-0.1338754E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3641599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834298      0.000000     -1.579162 electrons x Angstroem
 Tr[quadrupol]     -3290.062779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113026 eV
 added-field ion interaction         36.777958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57003E+00    rms(broyden)= 0.57003E+00
  rms(prec ) = 0.61304E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1434
  2.7370  2.7370  2.4754  2.4754  2.3819  1.7121  1.7121  2.1039  2.1039  1.8265
  1.8265  1.7720  1.7720  1.6626  1.4991  1.2929  1.2929  1.0859  1.0859  0.1917
  0.1917  0.0584  0.0584  0.0257  0.0001  0.0505  0.2300  1.0233  0.5196  0.5196
  0.8021  0.8021  0.5166  0.5166  0.5931  0.7129  0.7129  0.8751  0.8751  0.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       183.23419557
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438787.55739500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.89926295
  PAW double counting   =     28839.44446056   -28905.95558604
  entropy T*S    EENTRO =        -0.01667288
  eigenvalues    EBANDS =     -3881.37793540
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.14075847 eV

  energy without entropy =     -634.12408558  energy(sigma->0) =     -634.13242202


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.3078: real time      1.3159
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    248.4791: real time    250.7224
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5843: real time      6.6361
    MIXING:  cpu time      0.1930: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time    256.5893: real time    258.8936

 eigenvalue-minimisations  :  4924
 total energy-change (2. order) :-0.4156305E+00  (-0.2064956E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4204267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.781385      0.000000     -1.479008 electrons x Angstroem
 Tr[quadrupol]     -3283.711707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099144 eV
 added-field ion interaction         34.445408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29386E+00    rms(broyden)= 0.29386E+00
  rms(prec ) = 0.33610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1505
  2.6794  2.6794  2.4885  2.4885  2.3125  2.3125  1.6898  1.6898  2.1095  1.7153
  1.7153  1.8316  1.8316  1.6889  1.6889  0.2167  0.2167  0.0610  0.0610  0.0253
  0.0001  0.0534  1.0662  1.0662  1.3798  1.2582  1.2582  0.2550  0.4278  0.4278
  0.8022  0.8022  0.5056  0.5764  0.5764  0.7195  0.7195  0.8846  0.8846  1.0023
  1.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       180.91552821
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438751.49894486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.95683134
  PAW double counting   =     28846.01921382   -28912.54888899
  entropy T*S    EENTRO =        -0.00398064
  eigenvalues    EBANDS =     -3915.58505958
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.55638892 eV

  energy without entropy =     -634.55240829  energy(sigma->0) =     -634.55439861


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.3082: real time      1.3177
    SETDIJ:  cpu time      0.0446: real time      0.0447
     EDDAV:  cpu time    222.4183: real time    224.3898
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6304: real time      6.6759
    MIXING:  cpu time      0.1904: real time      0.1914
    --------------------------------------------
      LOOP:  cpu time    230.5929: real time    232.6205

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.1969426E-01  (-0.3069883E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3927139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.797112      0.000000     -1.508776 electrons x Angstroem
 Tr[quadrupol]     -3285.420518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103175 eV
 added-field ion interaction         35.138701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37969E+00    rms(broyden)= 0.37969E+00
  rms(prec ) = 0.39079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1803
  2.6545  2.6545  2.7053  2.7053  1.9993  1.9993  2.3569  2.2306  2.2306  2.0031
  2.0031  1.7343  1.7343  1.7138  1.7138  1.5160  1.1781  1.1781  1.2443  1.2443
  0.1942  0.1942  0.0621  0.0621  0.0210  0.0000  0.0533  1.1250  0.2422  0.8515
  0.8515  0.8881  0.8881  0.6951  0.6951  0.4780  0.4780  0.7905  0.6638  0.5330
  0.5330  0.4734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       181.60478983
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438761.04881439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.95670744
  PAW double counting   =     28845.50411905   -28912.02688286
  entropy T*S    EENTRO =        -0.01642495
  eigenvalues    EBANDS =     -3906.69910055
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.53669466 eV

  energy without entropy =     -634.52026971  energy(sigma->0) =     -634.52848218


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.3122: real time      1.3202
    SETDIJ:  cpu time      0.0242: real time      0.0243
     EDDAV:  cpu time    261.5119: real time    263.8975
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6071: real time      6.6657
    MIXING:  cpu time      0.2039: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    269.6604: real time    272.1139

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.1125009E-01  (-0.1561438E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3557630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813200      0.000000     -1.539226 electrons x Angstroem
 Tr[quadrupol]     -3288.134454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107382 eV
 added-field ion interaction         35.847875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70672E+00    rms(broyden)= 0.70672E+00
  rms(prec ) = 0.77473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1627
  2.5836  2.5836  2.7202  2.7202  1.9557  1.9557  2.3519  2.2904  2.2182  2.0011
  2.0011  1.7393  1.7393  1.7121  1.7121  1.5490  1.2039  1.2039  0.1820  0.1820
  0.0336  0.0298  0.0298  0.0046  0.0697  1.2005  1.2005  0.6007  0.6007  1.1361
  0.2512  0.2867  0.8989  0.8989  0.7096  0.7096  0.3903  0.9505  0.5434  0.5434
  0.6519  0.8246  0.8246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.30975762
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438776.41657717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.93038112
  PAW double counting   =     28844.79996978   -28911.31511303
  entropy T*S    EENTRO =        -0.01581897
  eigenvalues    EBANDS =     -3892.00695569
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.52544457 eV

  energy without entropy =     -634.50962560  energy(sigma->0) =     -634.51753508


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.3072: real time      1.3169
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time    227.8450: real time    230.1245
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5741: real time      6.6279
    MIXING:  cpu time      0.2072: real time      0.2084
    --------------------------------------------
      LOOP:  cpu time    235.9627: real time    238.3072

 eigenvalue-minimisations  :  4364
 total energy-change (2. order) : 0.1059173E-01  (-0.2987287E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3561442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.810438      0.000000     -1.533999 electrons x Angstroem
 Tr[quadrupol]     -3288.088877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106654 eV
 added-field ion interaction         35.726135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69872E+00    rms(broyden)= 0.69872E+00
  rms(prec ) = 0.76535E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1577
  2.5833  2.5833  2.7698  2.7698  1.9693  1.9693  2.3478  2.2322  2.2322  2.0094
  2.0094  1.7329  1.7329  1.7080  1.7080  1.2393  1.2393  1.4931  0.1865  0.1865
  0.0448  0.0448  0.0231  0.0004  0.0663  1.2077  1.2077  0.8036  0.8036  1.1381
  1.0381  0.8956  0.8956  0.2384  0.6254  0.6254  0.4253  0.4253  0.3911  0.4961
  0.5399  0.6466  0.8411  0.8142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.18874532
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438776.45832175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.93158337
  PAW double counting   =     28845.48037669   -28911.99675358
  entropy T*S    EENTRO =        -0.01620234
  eigenvalues    EBANDS =     -3891.83319234
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.51485284 eV

  energy without entropy =     -634.49865050  energy(sigma->0) =     -634.50675167


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.3097: real time      1.3196
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    256.9955: real time    259.2440
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6119: real time      6.6609
    MIXING:  cpu time      0.2019: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    265.1444: real time    267.4530

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) :-0.3298870E-01  (-0.1864994E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3545715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.805494      0.000000     -1.524640 electrons x Angstroem
 Tr[quadrupol]     -3288.735590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105356 eV
 added-field ion interaction         35.508175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71390E+00    rms(broyden)= 0.71390E+00
  rms(prec ) = 0.78266E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1640
  2.9129  2.9129  2.5717  2.0080  2.0080  2.3484  2.2910  2.2456  2.2456  1.7687
  1.7687  1.8328  1.7670  1.4348  1.4348  0.0427  0.1326  0.1326  0.0135  0.0135
  0.7691  0.7691  1.1412  1.1412  1.0296  1.0296  0.2206  0.2206  1.0777  0.8320
  0.8320  0.4061  0.4061  0.6313  0.6313  0.8313  0.8313  0.5755  0.6492  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       181.97208245
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438781.00044208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.92517026
  PAW double counting   =     28844.96848501   -28911.48372928
  entropy T*S    EENTRO =        -0.01520924
  eigenvalues    EBANDS =     -3887.10311044
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.54784154 eV

  energy without entropy =     -634.53263230  energy(sigma->0) =     -634.54023692


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.2780: real time      1.2854
    SETDIJ:  cpu time      0.0289: real time      0.0290
     EDDAV:  cpu time    248.0085: real time    250.2012
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5855: real time      6.6369
    MIXING:  cpu time      0.1914: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time    256.0931: real time    258.3456

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.2739239E+01  (-0.8566314E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3200066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945462      0.000000     -1.789573 electrons x Angstroem
 Tr[quadrupol]     -3276.539156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145152 eV
 added-field ion interaction         41.678336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23642E+01    rms(broyden)= 0.23642E+01
  rms(prec ) = 0.27013E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  2.8994  2.8994  2.0113  2.0113  2.4831  2.1959  2.1959  2.2975  2.2136  1.8131
  1.8131  1.7684  1.7684  1.4440  1.4440  1.1663  1.1663  0.7742  0.7742  0.0418
  0.1349  0.1349  0.0070  0.0197  0.0498  1.0725  1.0725  0.2016  0.2016  1.0716
  0.8115  0.8115  0.3926  0.3926  0.8627  0.8627  0.6094  0.6094  0.6104  0.6608
  0.6608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       188.10244791
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438692.37404891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.87525166
  PAW double counting   =     28882.51912331   -28949.02404425
  entropy T*S    EENTRO =        -0.00418828
  eigenvalues    EBANDS =     -3984.57053418
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.28708096 eV

  energy without entropy =     -637.28289268  energy(sigma->0) =     -637.28498682


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.2934: real time      1.3018
    SETDIJ:  cpu time      0.0280: real time      0.0281
     EDDAV:  cpu time    219.3934: real time    221.3139
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5452: real time      6.5930
    MIXING:  cpu time      0.1982: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time    227.4592: real time    229.4376

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) : 0.4291498E+01  (-0.2486008E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4283524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.861068      0.000000     -1.629832 electrons x Angstroem
 Tr[quadrupol]     -3279.553927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120396 eV
 added-field ion interaction         37.958044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24120E+00    rms(broyden)= 0.24117E+00
  rms(prec ) = 0.29459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1402
  2.9461  2.9461  1.9939  1.9939  2.4738  2.2202  2.2202  2.3186  2.2120  2.0353
  1.8502  1.8502  1.6537  1.6537  1.2743  1.2743  1.3933  0.0423  0.1411  0.1411
  0.0067  0.0186  0.1007  0.1007  0.7084  0.7084  0.9522  0.9522  1.0793  1.0206
  1.0206  0.8011  0.8011  0.2684  0.3771  0.4830  0.4830  0.7518  0.7252  0.6762
  0.6762  0.5426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       184.40691208
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438720.07068158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.85175103
  PAW double counting   =     28872.27760521   -28938.79045772
  entropy T*S    EENTRO =        -0.00220112
  eigenvalues    EBANDS =     -3948.85742265
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.99558298 eV

  energy without entropy =     -632.99338186  energy(sigma->0) =     -632.99448242


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.2940: real time      1.3022
    SETDIJ:  cpu time      0.0259: real time      0.0261
     EDDAV:  cpu time    232.0313: real time    234.0805
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6299: real time      6.6807
    MIXING:  cpu time      0.1990: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time    240.1816: real time    242.2909

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.2666789E+00  (-0.1504588E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3577257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.864401      0.000000     -1.636141 electrons x Angstroem
 Tr[quadrupol]     -3287.656193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121330 eV
 added-field ion interaction         38.104972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51619E+00    rms(broyden)= 0.51619E+00
  rms(prec ) = 0.61540E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1110
  2.9235  2.9235  1.9443  1.9443  2.4688  2.2494  2.2494  2.3372  2.1656  2.0433
  1.8402  1.8402  1.6505  1.6505  1.2808  1.2808  1.3995  0.0433  0.1387  0.1387
  0.0088  0.0187  0.0530  0.0901  0.1206  0.7385  0.7385  0.9577  0.9577  1.0588
  0.9353  0.9353  0.7594  0.7594  0.2326  0.3953  0.4823  0.4823  0.7101  0.7101
  0.6499  0.6499  0.8154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       184.55290625
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438773.32263375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.82771092
  PAW double counting   =     28852.29688765   -28918.78043997
  entropy T*S    EENTRO =        -0.01767104
  eigenvalues    EBANDS =     -3896.00793370
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -633.26226186 eV

  energy without entropy =     -633.24459082  energy(sigma->0) =     -633.25342634


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.2977: real time      1.3056
    SETDIJ:  cpu time      0.0427: real time      0.0428
     EDDAV:  cpu time    243.4657: real time    245.5816
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5964: real time      6.6472
    MIXING:  cpu time      0.2094: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time    251.6135: real time    253.7900

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.2758132E+00  (-0.1032036E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3819787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.864633      0.000000     -1.636580 electrons x Angstroem
 Tr[quadrupol]     -3287.216681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121395 eV
 added-field ion interaction         38.115200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34146E+00    rms(broyden)= 0.34146E+00
  rms(prec ) = 0.37250E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0895
  2.9414  2.9414  2.5733  1.8600  1.8600  2.2289  2.2289  2.2690  2.1292  1.9055
  1.9055  1.8881  1.5957  1.5957  1.3193  1.3193  1.4754  1.0313  1.0313  0.7359
  0.7359  0.1401  0.1401  0.0439  0.0756  0.0756  0.0081  0.0188  0.1173  0.1173
  1.0169  0.9536  0.9536  0.2341  0.7572  0.7572  0.4074  0.5062  0.5062  0.7368
  0.7368  0.7499  0.6574  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       184.56306931
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438769.07665544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81941548
  PAW double counting   =     28847.79641814   -28914.28308790
  entropy T*S    EENTRO =        -0.01628259
  eigenvalues    EBANDS =     -3899.97823748
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.98644869 eV

  energy without entropy =     -632.97016609  energy(sigma->0) =     -632.97830739


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.2946: real time      1.3038
    SETDIJ:  cpu time      0.0270: real time      0.0271
     EDDAV:  cpu time    232.5670: real time    234.7243
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      6.6221: real time      6.6716
    MIXING:  cpu time      0.1959: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time    240.7076: real time    242.9253

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.3270735E-01  (-0.3848699E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3711819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.885649      0.000000     -1.676358 electrons x Angstroem
 Tr[quadrupol]     -3288.244186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127368 eV
 added-field ion interaction         39.041610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33820E+00    rms(broyden)= 0.33820E+00
  rms(prec ) = 0.38843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0366
  3.0492  2.4803  2.4803  2.4835  1.8685  1.8685  2.1787  2.1787  1.8774  1.7947
  1.5435  1.5435  1.5088  1.2731  1.2731  0.7551  0.7551  0.9964  0.9964  1.0533
  0.7885  0.7885  0.8710  0.8710  0.8335  0.6874  0.4529  0.4529  0.2223  0.2223
  0.1484  0.1484  0.3632  0.2722  0.0503  0.0121  0.0121  0.1255  0.0925  0.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       185.48350683
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438774.34466060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.82970667
  PAW double counting   =     28844.63290588   -28911.11628409
  entropy T*S    EENTRO =        -0.01742255
  eigenvalues    EBANDS =     -3895.61040524
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.95374134 eV

  energy without entropy =     -632.93631879  energy(sigma->0) =     -632.94503006


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.2948: real time      1.3037
    SETDIJ:  cpu time      0.0289: real time      0.0290
     EDDAV:  cpu time    263.6694: real time    266.0316
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5960: real time      6.6406
    MIXING:  cpu time      0.1921: real time      0.1933
    --------------------------------------------
      LOOP:  cpu time    271.7826: real time    274.1996

 eigenvalue-minimisations  :  5252
 total energy-change (2. order) : 0.5756485E-01  (-0.6793024E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3976113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.911272      0.000000     -1.724858 electrons x Angstroem
 Tr[quadrupol]     -3286.455730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134844 eV
 added-field ion interaction         40.171149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18957E+00    rms(broyden)= 0.18957E+00
  rms(prec ) = 0.19468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0327
  3.0101  2.4931  2.4931  2.4834  1.9272  1.9272  2.1695  2.1695  1.8241  1.6153
  1.6153  1.5793  1.3116  1.3116  1.4239  0.9978  0.9978  0.7316  0.7316  1.0520
  0.8577  0.8577  0.9086  0.9086  0.8159  0.8159  0.5572  0.4652  0.4652  0.1574
  0.1574  0.2752  0.2752  0.0478  0.0117  0.0117  0.0857  0.0857  0.2005  0.2005
  0.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       186.60556855
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438760.83543412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.84167719
  PAW double counting   =     28845.53203612   -28912.01505209
  entropy T*S    EENTRO =        -0.01488720
  eigenvalues    EBANDS =     -3910.19899671
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.89617648 eV

  energy without entropy =     -632.88128928  energy(sigma->0) =     -632.88873288


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.2944: real time      1.3020
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    247.3036: real time    249.8456
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5992: real time      6.6489
    MIXING:  cpu time      0.1892: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time    255.4116: real time    258.0118

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.2761726E-01  (-0.7421843E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3964538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960461      0.000000     -1.817962 electrons x Angstroem
 Tr[quadrupol]     -3289.369529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149794 eV
 added-field ion interaction         42.339497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15698E+00    rms(broyden)= 0.15698E+00
  rms(prec ) = 0.16030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0337
  3.3621  2.5665  2.5665  2.5141  1.8472  1.8472  2.1048  2.1048  1.8612  1.6936
  1.6936  1.5769  1.2893  1.2893  1.1446  1.1446  1.2060  1.2060  0.7147  0.7147
  0.8512  0.8512  0.8598  0.8598  0.8580  0.7209  0.5278  0.5278  0.5664  0.5664
  0.1537  0.1537  0.2479  0.2479  0.2889  0.2889  0.0477  0.0117  0.0117  0.1530
  0.0861  0.0861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       188.75896640
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438773.85624379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81570651
  PAW double counting   =     28837.31222759   -28903.78425417
  entropy T*S    EENTRO =        -0.01768361
  eigenvalues    EBANDS =     -3899.28618994
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86855923 eV

  energy without entropy =     -632.85087561  energy(sigma->0) =     -632.85971742


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.2932: real time      1.3016
    SETDIJ:  cpu time      0.0267: real time      0.0267
     EDDAV:  cpu time    255.4347: real time    257.7736
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      6.6250: real time      6.6750
    MIXING:  cpu time      0.1990: real time      0.2009
    --------------------------------------------
      LOOP:  cpu time    263.5809: real time    265.9800

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.9460497E-02  (-0.3376146E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4083854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.986282      0.000000     -1.866836 electrons x Angstroem
 Tr[quadrupol]     -3287.832940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157957 eV
 added-field ion interaction         43.477755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16114E+00    rms(broyden)= 0.16114E+00
  rms(prec ) = 0.17825E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0401
  3.3448  2.6360  2.6360  2.5514  1.9495  1.9495  2.2402  1.9123  1.9123  1.9485
  1.8941  1.4812  1.4812  1.2233  1.2233  1.0933  1.0933  1.1576  0.7368  0.7368
  0.9457  0.8345  0.8345  0.8628  0.8628  0.6183  0.6183  0.6707  0.5341  0.5341
  0.1558  0.1558  0.2494  0.2494  0.0475  0.0116  0.0116  0.0907  0.0907  0.1337
  0.2497  0.4002  0.3590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.88906239
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438759.61378385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81177945
  PAW double counting   =     28838.18835218   -28904.66284278
  entropy T*S    EENTRO =        -0.01160843
  eigenvalues    EBANDS =     -3914.64896946
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85909873 eV

  energy without entropy =     -632.84749030  energy(sigma->0) =     -632.85329451


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.2926: real time      1.3023
    SETDIJ:  cpu time      0.0344: real time      0.0345
     EDDAV:  cpu time    228.6149: real time    230.6284
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.7444: real time      6.7945
    MIXING:  cpu time      0.2005: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    236.8883: real time    238.9631

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.2558507E-01  (-0.4011396E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3802893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.992973      0.000000     -1.879502 electrons x Angstroem
 Tr[quadrupol]     -3287.374377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160107 eV
 added-field ion interaction         43.772746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20638E+00    rms(broyden)= 0.20638E+00
  rms(prec ) = 0.22256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0310
  3.3395  2.6962  2.6962  1.9732  1.9732  2.4251  2.3093  2.0666  1.8967  1.8690
  1.8690  1.4842  1.4612  1.1830  1.1830  1.2194  1.1516  1.1516  0.8724  0.8724
  0.7028  0.7028  0.8769  0.8769  0.8011  0.8011  0.7234  0.7234  0.1430  0.1430
  0.4969  0.3992  0.3992  0.2734  0.2734  0.0502  0.0121  0.0121  0.0870  0.0870
  0.1555  0.3253  0.3253  0.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.18190286
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438755.70302491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.81429042
  PAW double counting   =     28839.33667857   -28905.81152536
  entropy T*S    EENTRO =        -0.02017430
  eigenvalues    EBANDS =     -3918.87174284
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.88468379 eV

  energy without entropy =     -632.86450949  energy(sigma->0) =     -632.87459664


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.2991: real time      1.3114
    SETDIJ:  cpu time      0.0315: real time      0.0317
     EDDAV:  cpu time    232.5933: real time    234.6036
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6545: real time      6.7036
    MIXING:  cpu time      0.1941: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time    240.7734: real time    242.8467

 eigenvalue-minimisations  :  4540
 total energy-change (2. order) : 0.1606156E-01  (-0.2885485E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3830657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998976      0.000000     -1.890863 electrons x Angstroem
 Tr[quadrupol]     -3286.458343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162049 eV
 added-field ion interaction         44.037340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17299E+00    rms(broyden)= 0.17299E+00
  rms(prec ) = 0.18697E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9817
  3.1125  2.6272  2.6272  2.3767  2.0185  2.0185  2.1261  1.7433  1.7433  1.7893
  1.3611  1.3214  1.3214  1.1738  1.1738  0.9257  0.9257  0.8528  0.8528  0.8111
  0.8111  0.7435  0.7435  0.5719  0.5719  0.4049  0.4049  0.3880  0.3880  0.1588
  0.1588  0.2049  0.2049  0.2379  0.0508  0.1193  0.1193  0.0082  0.0082  0.0658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.44455553
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438748.20365239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.80644980
  PAW double counting   =     28839.83036400   -28906.30597968
  entropy T*S    EENTRO =        -0.02025914
  eigenvalues    EBANDS =     -3926.60901213
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86862224 eV

  energy without entropy =     -632.84836310  energy(sigma->0) =     -632.85849267


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.2967: real time      1.3050
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time    250.2062: real time    252.5812
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5839: real time      6.6324
    MIXING:  cpu time      0.1884: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time    258.3023: real time    260.7354

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2828848E-01  (-0.6522402E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4148426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.993831      0.000000     -1.881126 electrons x Angstroem
 Tr[quadrupol]     -3285.916176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160384 eV
 added-field ion interaction         43.810567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18012E+00    rms(broyden)= 0.18012E+00
  rms(prec ) = 0.21053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9888
  3.4523  2.6198  2.6198  2.3246  1.9869  1.9869  2.1460  1.8136  1.6927  1.6927
  1.0953  1.0953  1.3355  1.3355  1.3305  1.3305  1.2788  0.7313  0.7313  0.8918
  0.8918  0.7388  0.7388  0.6442  0.6442  0.5450  0.4087  0.4087  0.3552  0.3552
  0.1621  0.1621  0.2109  0.2109  0.0515  0.1833  0.1268  0.1268  0.0085  0.0085
  0.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.21944697
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438743.20637045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79151714
  PAW double counting   =     28838.28562057   -28904.76009059
  entropy T*S    EENTRO =        -0.00658699
  eigenvalues    EBANDS =     -3931.40935914
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.89691072 eV

  energy without entropy =     -632.89032373  energy(sigma->0) =     -632.89361722


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.2980: real time      1.3074
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time    225.4264: real time    227.4708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6185: real time      6.6656
    MIXING:  cpu time      0.1987: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time    233.5710: real time    235.6729

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.1682116E-01  (-0.9291829E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4145267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.001646      0.000000     -1.895918 electrons x Angstroem
 Tr[quadrupol]     -3285.056059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162916 eV
 added-field ion interaction         44.155060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17124E+00    rms(broyden)= 0.17124E+00
  rms(prec ) = 0.20395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  3.4535  2.5915  2.5915  2.3114  1.9377  1.9377  2.1456  1.7558  1.6862  1.6862
  1.2730  1.2730  1.4431  1.4431  1.4129  1.1924  1.1263  1.1263  0.7570  0.7570
  0.8356  0.7528  0.7528  0.7135  0.7135  0.5433  0.5433  0.4240  0.4240  0.3620
  0.3620  0.1695  0.1695  0.2480  0.2480  0.0557  0.1298  0.1298  0.0100  0.0100
  0.1287  0.0653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.56140745
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438735.82438451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79336010
  PAW double counting   =     28838.89018949   -28905.36576950
  entropy T*S    EENTRO =        -0.00644822
  eigenvalues    EBANDS =     -3939.11735613
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.88008956 eV

  energy without entropy =     -632.87364134  energy(sigma->0) =     -632.87686545


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.2924: real time      1.3037
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    224.9651: real time    227.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5775: real time      6.6263
    MIXING:  cpu time      0.1999: real time      0.2009
    --------------------------------------------
      LOOP:  cpu time    233.0608: real time    235.2282

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.1708112E-01  (-0.7860645E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4111712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009116      0.000000     -1.910058 electrons x Angstroem
 Tr[quadrupol]     -3285.261496

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165355 eV
 added-field ion interaction         44.484368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15204E+00    rms(broyden)= 0.15204E+00
  rms(prec ) = 0.17842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9825
  3.0735  3.0735  2.5038  2.5038  2.1380  1.8466  1.8466  1.7638  1.6813  1.6813
  1.2330  1.2330  1.4594  1.4594  1.4112  1.1750  1.1750  1.1975  0.7543  0.7543
  0.6207  0.6207  0.8728  0.7594  0.7594  0.6766  0.6766  0.6035  0.4394  0.4394
  0.3838  0.1620  0.1620  0.0753  0.2574  0.2574  0.0042  0.0716  0.0716  0.0489
  0.0489  0.0883  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.88827648
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438734.72123286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79297791
  PAW double counting   =     28838.44376084   -28904.91925797
  entropy T*S    EENTRO =        -0.00873047
  eigenvalues    EBANDS =     -3940.52771416
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86300844 eV

  energy without entropy =     -632.85427797  energy(sigma->0) =     -632.85864321


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.2946: real time      1.3028
    SETDIJ:  cpu time      0.0268: real time      0.0271
     EDDAV:  cpu time    231.9940: real time    234.0896
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6046: real time      6.6651
    MIXING:  cpu time      0.2067: real time      0.2091
    --------------------------------------------
      LOOP:  cpu time    240.1279: real time    242.2950

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) :-0.1600940E-02  (-0.7730098E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4117438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009117      0.000000     -1.910058 electrons x Angstroem
 Tr[quadrupol]     -3285.405346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165355 eV
 added-field ion interaction         44.484372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15474E+00    rms(broyden)= 0.15474E+00
  rms(prec ) = 0.18239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9968
  3.1578  3.1578  2.5115  2.5115  2.1576  1.4675  1.4675  1.7746  1.7746  1.8338
  1.8338  1.7681  1.3522  1.3522  1.3237  1.1508  1.1508  1.2095  0.8968  0.8968
  0.7591  0.7591  0.7829  0.7829  0.7630  0.7630  0.5710  0.5710  0.4642  0.4642
  0.1567  0.1567  0.3500  0.3500  0.0493  0.1442  0.1442  0.0080  0.0080  0.0781
  0.0781  0.2526  0.2526  0.4024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.88828111
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438735.45545779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79367797
  PAW double counting   =     28838.54911886   -28905.02486965
  entropy T*S    EENTRO =        -0.00832231
  eigenvalues    EBANDS =     -3939.79594935
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86460938 eV

  energy without entropy =     -632.85628707  energy(sigma->0) =     -632.86044823


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.2938: real time      1.3036
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time    244.3579: real time    246.5095
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6545: real time      6.7020
    MIXING:  cpu time      0.1889: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time    252.5224: real time    254.7355

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.3028564E-02  (-0.1293940E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4066972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013096      0.000000     -1.917591 electrons x Angstroem
 Tr[quadrupol]     -3286.068075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166662 eV
 added-field ion interaction         44.659811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14253E+00    rms(broyden)= 0.14253E+00
  rms(prec ) = 0.16079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  2.9158  2.9158  2.3531  2.3531  2.1976  1.6633  1.6633  1.9225  1.7425  1.6048
  1.6048  1.5013  1.1864  1.1864  0.9655  0.9655  0.8467  0.8467  0.8313  0.8313
  0.6742  0.6742  0.6369  0.3687  0.3687  0.5348  0.4513  0.4513  0.4348  0.1514
  0.1514  0.2754  0.2754  0.0657  0.1412  0.1412  0.0905  0.0679  0.0072  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.06241326
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438736.95456350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.79398938
  PAW double counting   =     28839.15208981   -28905.62767641
  entropy T*S    EENTRO =        -0.01154254
  eigenvalues    EBANDS =     -3938.46520260
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86158082 eV

  energy without entropy =     -632.85003827  energy(sigma->0) =     -632.85580955


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.2981: real time      1.3068
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    224.6837: real time    226.7145
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5946: real time      6.6407
    MIXING:  cpu time      0.1879: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time    232.7912: real time    234.8778

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) : 0.3028775E-02  (-0.8440172E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4033744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013166      0.000000     -1.917722 electrons x Angstroem
 Tr[quadrupol]     -3286.611532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166685 eV
 added-field ion interaction         44.662875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13272E+00    rms(broyden)= 0.13272E+00
  rms(prec ) = 0.14500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9705
  2.9930  2.9930  2.3660  2.3660  2.1809  2.1809  1.6178  1.6178  1.7278  1.7278
  1.7458  1.3336  1.1901  1.1003  1.1003  0.9222  0.9222  0.9054  0.9054  0.8145
  0.8145  0.7854  0.7854  0.6509  0.5353  0.4953  0.4953  0.3925  0.3925  0.1454
  0.1454  0.3732  0.2831  0.2831  0.0538  0.1385  0.1385  0.0076  0.0076  0.0788
  0.0788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.06545427
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438736.83423943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.78993778
  PAW double counting   =     28840.68383095   -28907.16052320
  entropy T*S    EENTRO =        -0.01350242
  eigenvalues    EBANDS =     -3938.57842176
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85855204 eV

  energy without entropy =     -632.84504962  energy(sigma->0) =     -632.85180083


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.2989: real time      1.3061
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    246.4631: real time    248.6170
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      6.6276: real time      6.6848
    MIXING:  cpu time      0.1979: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time    254.6175: real time    256.8369

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) : 0.2866603E-02  (-0.9982360E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3967303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012158      0.000000     -1.915815 electrons x Angstroem
 Tr[quadrupol]     -3287.124205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166354 eV
 added-field ion interaction         44.618447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12081E+00    rms(broyden)= 0.12081E+00
  rms(prec ) = 0.12458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9730
  3.0071  3.0071  2.3607  2.2426  2.2426  1.7021  1.7021  1.6427  1.6427  1.8854
  1.7879  1.3611  1.3611  1.3927  1.1174  1.1174  0.9285  0.9285  0.8094  0.8094
  0.7564  0.7564  0.8215  0.8215  0.6510  0.4132  0.4132  0.5100  0.4615  0.4615
  0.4264  0.2656  0.2656  0.1401  0.1401  0.0558  0.1389  0.1389  0.0920  0.0703
  0.0080  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.02135704
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438736.86525914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.78513677
  PAW double counting   =     28842.78052650   -28909.25898812
  entropy T*S    EENTRO =        -0.01654641
  eigenvalues    EBANDS =     -3938.49082386
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85568544 eV

  energy without entropy =     -632.83913903  energy(sigma->0) =     -632.84741223


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.3013: real time      1.3085
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    235.1429: real time    237.1728
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6704: real time      6.7181
    MIXING:  cpu time      0.1944: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time    243.3368: real time    245.4226

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.1702384E-02  (-0.9629038E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3958973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010212      0.000000     -1.912132 electrons x Angstroem
 Tr[quadrupol]     -3287.437663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165715 eV
 added-field ion interaction         44.532683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11543E+00    rms(broyden)= 0.11543E+00
  rms(prec ) = 0.11827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9738
  3.0237  3.0237  2.2729  2.2729  2.3150  1.9021  1.9021  1.8290  1.8290  1.5594
  1.5594  1.2437  1.2437  1.3699  1.2960  1.2960  0.9085  0.9085  0.8540  0.8540
  0.8757  0.7365  0.7365  0.6698  0.6698  0.4369  0.4369  0.6538  0.5962  0.4759
  0.4759  0.3268  0.3268  0.0942  0.1276  0.1276  0.1724  0.1724  0.1007  0.1007
  0.0808  0.0082  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.93623258
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438738.17616231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.78092853
  PAW double counting   =     28842.80821229   -28909.28653823
  entropy T*S    EENTRO =        -0.01701596
  eigenvalues    EBANDS =     -3937.08855172
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85398306 eV

  energy without entropy =     -632.83696710  energy(sigma->0) =     -632.84547508


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.3001: real time      1.3085
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    218.2397: real time    220.1538
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6148: real time      6.6601
    MIXING:  cpu time      0.2036: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    226.3858: real time    228.3555

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.1321684E-02  (-0.4202450E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3981189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009937      0.000000     -1.911611 electrons x Angstroem
 Tr[quadrupol]     -3287.876641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165624 eV
 added-field ion interaction         44.520532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11396E+00    rms(broyden)= 0.11396E+00
  rms(prec ) = 0.11841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0070
  3.0267  3.0267  2.1871  2.1871  2.4325  2.3157  2.3157  1.5869  1.5869  1.8116
  1.8116  1.5763  1.5763  1.3405  1.3405  1.1196  0.9977  0.8685  0.8685  0.8661
  0.8661  0.7535  0.7535  0.7853  0.7853  0.6826  0.6826  0.4389  0.4389  0.5693
  0.4774  0.4774  0.0861  0.1354  0.1354  0.1363  0.1363  0.0077  0.0077  0.0644
  0.1115  0.4075  0.2695  0.2580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.92417172
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438739.65861027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.77759631
  PAW double counting   =     28842.67482360   -28909.15253835
  entropy T*S    EENTRO =        -0.01617688
  eigenvalues    EBANDS =     -3935.59083927
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85266137 eV

  energy without entropy =     -632.83648449  energy(sigma->0) =     -632.84457293


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.3067: real time      1.3150
    SETDIJ:  cpu time      0.0263: real time      0.0265
     EDDAV:  cpu time    240.7710: real time    242.9097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6510: real time      6.7022
    MIXING:  cpu time      0.1977: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time    248.9537: real time    251.1529

 eigenvalue-minimisations  :  4692
 total energy-change (2. order) : 0.4562375E-02  (-0.2145683E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3962994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012389      0.000000     -1.916252 electrons x Angstroem
 Tr[quadrupol]     -3289.404814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166430 eV
 added-field ion interaction         44.628626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10281E+00    rms(broyden)= 0.10281E+00
  rms(prec ) = 0.10538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9905
  2.9080  2.9080  2.3713  2.3713  2.4767  1.6869  1.6869  1.8452  1.8452  1.8669
  1.6229  1.2692  1.2692  1.0789  1.0789  0.9561  0.9561  0.8698  0.8698  0.5588
  0.5588  0.7188  0.7188  0.6367  0.6367  0.6648  0.6107  0.4952  0.4952  0.4909
  0.0888  0.0888  0.0210  0.0015  0.0165  0.0390  0.1622  0.2147  0.2147  0.2496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.03146038
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438744.08830889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76926191
  PAW double counting   =     28842.61312217   -28909.08933009
  entropy T*S    EENTRO =        -0.01692125
  eigenvalues    EBANDS =     -3931.25629500
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84809900 eV

  energy without entropy =     -632.83117775  energy(sigma->0) =     -632.83963837


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.3051: real time      1.3129
    SETDIJ:  cpu time      0.0404: real time      0.0405
     EDDAV:  cpu time    234.5930: real time    236.6971
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5750: real time      6.6307
    MIXING:  cpu time      0.1866: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time    242.7014: real time    244.8700

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2777697E-02  (-0.1823797E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4077921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.005981      0.000000     -1.904123 electrons x Angstroem
 Tr[quadrupol]     -3291.038594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164330 eV
 added-field ion interaction         44.346162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13421E+00    rms(broyden)= 0.13421E+00
  rms(prec ) = 0.15456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0102
  3.9397  2.6408  2.6408  2.3776  2.2195  2.0423  2.0423  1.6180  1.6180  1.7566
  1.5178  1.5178  1.1786  1.1786  1.1507  0.9582  0.9582  0.8654  0.8654  0.7362
  0.7362  0.7109  0.7109  0.6225  0.6225  0.5242  0.5242  0.6113  0.0910  0.0910
  0.0037  0.0037  0.0165  0.0414  0.4485  0.4485  0.4462  0.1553  0.2580  0.2580
  0.2718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.75109628
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438751.13853233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76163308
  PAW double counting   =     28841.33555312   -28907.80950819
  entropy T*S    EENTRO =        -0.01127290
  eigenvalues    EBANDS =     -3923.92875753
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85087669 eV

  energy without entropy =     -632.83960379  energy(sigma->0) =     -632.84524024


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.3018: real time      1.3099
    SETDIJ:  cpu time      0.0229: real time      0.0229
     EDDAV:  cpu time    227.3417: real time    229.4081
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6074: real time      6.6591
    MIXING:  cpu time      0.1899: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time    235.4649: real time    237.5927

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.3310151E-02  (-0.1992309E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4068524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.002211      0.000000     -1.896987 electrons x Angstroem
 Tr[quadrupol]     -3292.233130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163100 eV
 added-field ion interaction         44.179965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12652E+00    rms(broyden)= 0.12652E+00
  rms(prec ) = 0.14439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0198
  4.3679  2.5506  2.5506  2.3702  2.1916  2.1916  2.0137  1.6013  1.6013  1.8072
  1.4477  1.4477  1.3360  1.3360  1.2712  0.9948  0.9948  0.8594  0.8594  0.8015
  0.8015  0.5273  0.5273  0.6606  0.6606  0.0877  0.0877  0.0094  0.0023  0.0166
  0.6151  0.6151  0.0971  0.1427  0.2447  0.2447  0.2710  0.4620  0.4620  0.5450
  0.5450  0.6127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.58612855
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438754.93639852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75731631
  PAW double counting   =     28841.54397228   -28908.01721409
  entropy T*S    EENTRO =        -0.01185084
  eigenvalues    EBANDS =     -3919.95843202
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84756654 eV

  energy without entropy =     -632.83571570  energy(sigma->0) =     -632.84164112


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.2958: real time      1.3041
    SETDIJ:  cpu time      0.0317: real time      0.0318
     EDDAV:  cpu time    241.5681: real time    243.6634
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5788: real time      6.6276
    MIXING:  cpu time      0.2027: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    249.6785: real time    251.8323

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.4182294E-02  (-0.2301057E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3998885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.000518      0.000000     -1.893782 electrons x Angstroem
 Tr[quadrupol]     -3293.444263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162550 eV
 added-field ion interaction         44.105324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10312E+00    rms(broyden)= 0.10311E+00
  rms(prec ) = 0.10791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0430
  4.5496  2.7094  2.7094  2.4354  2.4354  1.9714  1.9714  1.7312  1.7312  1.7981
  1.4742  1.4742  1.4138  1.4138  1.3787  0.9522  0.9522  0.8978  0.8978  0.8658
  0.8658  0.5030  0.5030  0.7100  0.7100  0.7356  0.7356  0.5815  0.5815  0.4824
  0.4824  0.0792  0.0792  0.0055  0.0055  0.0170  0.0595  0.2339  0.2339  0.1559
  0.2683  0.4426  0.6133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.51203853
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438759.25465345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75742015
  PAW double counting   =     28842.14020760   -28908.61343169
  entropy T*S    EENTRO =        -0.01542380
  eigenvalues    EBANDS =     -3915.55845337
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84338425 eV

  energy without entropy =     -632.82796045  energy(sigma->0) =     -632.83567235


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      1.2955: real time      1.3051
    SETDIJ:  cpu time      0.0278: real time      0.0279
     EDDAV:  cpu time    231.0956: real time    233.1680
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6535: real time      6.6989
    MIXING:  cpu time      0.2107: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time    239.2840: real time    241.4133

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.2337141E-02  (-0.1232387E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3996925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.000382      0.000000     -1.893525 electrons x Angstroem
 Tr[quadrupol]     -3294.325072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162505 eV
 added-field ion interaction         44.099337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99394E-01    rms(broyden)= 0.99394E-01
  rms(prec ) = 0.10431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  4.9092  2.6746  2.6746  2.3992  2.3992  2.0821  2.0821  1.7615  1.7615  1.8024
  1.4959  1.4959  1.4478  1.4478  1.1880  0.9538  0.9538  0.6509  0.6509  0.9766
  0.9766  0.8826  0.8826  0.0720  0.0720  0.0135  0.0135  0.0174  0.0209  0.7280
  0.7280  0.7389  0.7389  0.3293  0.3293  0.5030  0.5030  0.1618  0.6173  0.6173
  0.2402  0.3084  0.4212  0.4751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.50609550
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438762.39162264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76116252
  PAW double counting   =     28842.05912812   -28908.53208973
  entropy T*S    EENTRO =        -0.01547915
  eigenvalues    EBANDS =     -3912.41715351
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84104711 eV

  energy without entropy =     -632.82556795  energy(sigma->0) =     -632.83330753


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.2959: real time      1.3034
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time    219.9673: real time    221.9226
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5897: real time      6.6482
    MIXING:  cpu time      0.1986: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time    228.0796: real time    230.1024

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6742082E-04  (-0.1358735E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4018374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997717      0.000000     -1.888480 electrons x Angstroem
 Tr[quadrupol]     -3294.841940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161641 eV
 added-field ion interaction         43.981843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10486E+00    rms(broyden)= 0.10486E+00
  rms(prec ) = 0.11305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9951
  3.2798  3.2798  2.4513  2.4513  2.1119  2.1119  1.8907  1.8907  1.4737  1.4056
  1.4056  1.0401  1.0401  1.1773  1.1773  0.7098  0.7098  0.9641  0.9641  0.7568
  0.7568  0.7649  0.7649  0.6384  0.6384  0.5674  0.5674  0.0765  0.0765  0.0053
  0.0053  0.0218  0.5950  0.0988  0.2567  0.2567  0.3965  0.3965  0.2516  0.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.38946633
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438764.26593424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76254449
  PAW double counting   =     28842.26429959   -28908.73724153
  entropy T*S    EENTRO =        -0.01445385
  eigenvalues    EBANDS =     -3910.42857225
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84097969 eV

  energy without entropy =     -632.82652583  energy(sigma->0) =     -632.83375276


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.2997: real time      1.3080
    SETDIJ:  cpu time      0.0317: real time      0.0318
     EDDAV:  cpu time    248.1449: real time    250.3759
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6120: real time      6.6614
    MIXING:  cpu time      0.1917: real time      0.1928
    --------------------------------------------
      LOOP:  cpu time    256.2811: real time    258.5712

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.9069605E-03  (-0.2567437E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3932409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.991959      0.000000     -1.877583 electrons x Angstroem
 Tr[quadrupol]     -3295.103610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159780 eV
 added-field ion interaction         43.728043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99599E-01    rms(broyden)= 0.99599E-01
  rms(prec ) = 0.10107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0249
  3.5145  3.5145  2.6057  2.6057  2.1508  2.1508  1.9127  1.9127  1.6225  1.3910
  1.3910  1.3956  1.3956  0.7967  0.7967  1.0676  1.0676  0.6983  0.6983  0.8841
  0.8841  0.0549  0.0549  0.0012  0.0136  0.0222  0.3515  0.3515  0.1007  0.2671
  0.2671  0.5687  0.5687  0.6928  0.6928  0.3837  0.7176  0.7176  0.5069  0.6145
  0.6145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.13752659
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438766.89437348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76087782
  PAW double counting   =     28842.62843509   -28909.10187015
  entropy T*S    EENTRO =        -0.01790912
  eigenvalues    EBANDS =     -3907.54348519
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84188665 eV

  energy without entropy =     -632.82397753  energy(sigma->0) =     -632.83293209


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.2944: real time      1.3033
    SETDIJ:  cpu time      0.0274: real time      0.0276
     EDDAV:  cpu time    223.8848: real time    225.8564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.5965: real time      6.6415
    MIXING:  cpu time      0.1984: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time    232.0030: real time    234.0297

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.5179032E-03  (-0.1522333E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3960976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988929      0.000000     -1.871847 electrons x Angstroem
 Tr[quadrupol]     -3295.451890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158806 eV
 added-field ion interaction         43.594459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10544E+00    rms(broyden)= 0.10544E+00
  rms(prec ) = 0.10719E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0188
  3.6353  3.6353  2.6169  2.6169  2.1436  2.1436  1.8959  1.8959  1.5444  1.4755
  1.4755  1.3847  1.3847  0.7989  0.7989  0.7940  0.7940  1.0508  1.0508  0.8691
  0.8691  0.3729  0.3729  0.0577  0.0577  0.0008  0.0125  0.0192  0.0928  0.1769
  0.1769  0.7077  0.7077  0.7928  0.5776  0.5776  0.3642  0.5755  0.5755  0.4881
  0.6290  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.00491755
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438768.51127147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75931978
  PAW double counting   =     28842.37970995   -28908.85291905
  entropy T*S    EENTRO =        -0.01689541
  eigenvalues    EBANDS =     -3905.79417768
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84240455 eV

  energy without entropy =     -632.82550914  energy(sigma->0) =     -632.83395685


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.2955: real time      1.3044
    SETDIJ:  cpu time      0.0252: real time      0.0252
     EDDAV:  cpu time    217.7754: real time    219.7330
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6100: real time      6.6590
    MIXING:  cpu time      0.2108: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time    225.9180: real time    227.9351

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.1846539E-03  (-0.9468148E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3947207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988444      0.000000     -1.870929 electrons x Angstroem
 Tr[quadrupol]     -3295.655696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158650 eV
 added-field ion interaction         43.573072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10495E+00    rms(broyden)= 0.10495E+00
  rms(prec ) = 0.10632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0124
  3.6292  3.6292  2.6385  2.6385  2.1466  2.1466  1.8839  1.8839  1.5404  1.5042
  1.5042  1.3611  1.3611  0.9356  0.9356  0.7341  0.7341  1.0746  1.0746  0.0081
  0.0081  0.0949  0.0949  0.0221  0.0739  0.0739  0.8340  0.8340  0.4639  0.4639
  0.7379  0.7379  0.6329  0.6329  0.2127  0.3193  0.3193  0.4637  0.4637  0.7500
  0.6458  0.6458  0.6441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.98368604
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438769.20521492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75744939
  PAW double counting   =     28842.17511968   -28908.64791824
  entropy T*S    EENTRO =        -0.01742904
  eigenvalues    EBANDS =     -3905.07682460
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84221990 eV

  energy without entropy =     -632.82479086  energy(sigma->0) =     -632.83350538


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.2961: real time      1.3041
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time    240.1746: real time    242.3432
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6322: real time      6.6840
    MIXING:  cpu time      0.2097: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time    248.3415: real time    250.5711

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) :-0.2012857E-03  (-0.4952837E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3951356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.987615      0.000000     -1.869360 electrons x Angstroem
 Tr[quadrupol]     -3295.597732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158384 eV
 added-field ion interaction         43.536540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10567E+00    rms(broyden)= 0.10567E+00
  rms(prec ) = 0.10714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0375
  3.6525  3.6525  2.6976  2.6976  2.1466  2.1466  1.9177  1.9177  1.6988  1.2007
  1.2007  1.4614  1.4614  1.3963  1.3963  0.7739  0.7739  1.0811  1.0811  0.0605
  0.0605  0.0024  0.0067  0.0221  0.1747  0.1747  0.1025  0.3548  0.3548  0.8764
  0.8764  0.7651  0.7651  0.7235  0.7235  0.5792  0.5792  0.7998  0.3735  0.6176
  0.6176  0.5236  0.5816  0.5816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.94742002
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438768.91419450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75585630
  PAW double counting   =     28842.09165559   -28908.56439390
  entropy T*S    EENTRO =        -0.01733536
  eigenvalues    EBANDS =     -3905.33034109
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84242118 eV

  energy without entropy =     -632.82508582  energy(sigma->0) =     -632.83375350


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.2956: real time      1.3031
    SETDIJ:  cpu time      0.0257: real time      0.0257
     EDDAV:  cpu time    203.1607: real time    204.9457
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6538: real time      6.7045
    MIXING:  cpu time      0.1974: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time    211.3346: real time    213.1789

 eigenvalue-minimisations  :  3812
 total energy-change (2. order) : 0.4315192E-05  (-0.6918479E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3950993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.987410      0.000000     -1.868972 electrons x Angstroem
 Tr[quadrupol]     -3295.580864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158318 eV
 added-field ion interaction         43.527507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10558E+00    rms(broyden)= 0.10558E+00
  rms(prec ) = 0.10703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  3.3107  3.3107  2.6424  2.6424  1.8886  1.8886  2.0078  2.0078  1.9936  1.2652
  1.2652  1.0373  1.0373  1.1979  0.7435  0.7435  0.9270  0.9270  0.7602  0.7602
  0.1772  0.1772  0.0074  0.0575  0.0575  0.0186  0.0588  0.8648  0.7415  0.7415
  0.7440  0.6645  0.6645  0.5327  0.5327  0.3546  0.3546  0.3064  0.4227  0.4872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.93845322
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438768.82867902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75558528
  PAW double counting   =     28842.09309648   -28908.56583340
  entropy T*S    EENTRO =        -0.01735872
  eigenvalues    EBANDS =     -3905.40659248
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84241687 eV

  energy without entropy =     -632.82505815  energy(sigma->0) =     -632.83373751


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.3027: real time      1.3106
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    248.7607: real time    250.9443
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6972: real time      6.7471
    MIXING:  cpu time      0.1883: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time    256.9707: real time    259.2131

 eigenvalue-minimisations  :  4956
 total energy-change (2. order) :-0.6745705E-01  (-0.1414347E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4159411 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.080494      0.000000     -2.045160 electrons x Angstroem
 Tr[quadrupol]     -3287.121153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189575 eV
 added-field ion interaction         47.630849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17021E+00    rms(broyden)= 0.17021E+00
  rms(prec ) = 0.21014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0121
  3.2576  3.2576  2.6782  2.6782  2.1464  2.0197  2.0197  1.9065  1.9065  1.2917
  1.2917  1.0374  1.0374  0.7442  0.7442  1.1809  1.0435  1.0435  0.1873  0.1873
  0.0073  0.0612  0.0612  0.0204  0.0551  0.7736  0.7736  0.3664  0.3664  0.2400
  0.5359  0.5359  0.6986  0.6986  0.7665  0.7665  0.7404  0.7131  0.7131  0.4285
  0.5144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.01053826
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438735.61056594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75960224
  PAW double counting   =     28828.96412249   -28895.42747125
  entropy T*S    EENTRO =        -0.00589824
  eigenvalues    EBANDS =     -3942.78911325
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.90987391 eV

  energy without entropy =     -632.90397567  energy(sigma->0) =     -632.90692479


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.2982: real time      1.3064
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    217.3739: real time    219.2860
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6365: real time      6.6894
    MIXING:  cpu time      0.1946: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time    225.5355: real time    227.5105

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1977138E-01  (-0.1094604E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4213819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.076737      0.000000     -2.038051 electrons x Angstroem
 Tr[quadrupol]     -3287.072389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188259 eV
 added-field ion interaction         47.465272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17940E+00    rms(broyden)= 0.17940E+00
  rms(prec ) = 0.23138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  3.3075  3.3075  2.5577  2.5577  2.1874  2.1874  1.8883  1.8883  1.7925  1.7925
  1.3020  1.3020  0.7408  0.7408  1.0092  1.0092  1.1870  0.1839  0.1839  0.0071
  0.0614  0.0614  0.0211  0.0562  1.0674  0.7653  0.7653  0.3755  0.3755  0.5456
  0.5456  0.8125  0.8076  0.8076  0.7032  0.7032  0.7035  0.7035  0.3117  0.3413
  0.5540  0.5540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.84627713
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438731.98975650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.76063995
  PAW double counting   =     28826.79028568   -28893.25379648
  entropy T*S    EENTRO =        -0.00389560
  eigenvalues    EBANDS =     -3946.26831125
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.92964530 eV

  energy without entropy =     -632.92574970  energy(sigma->0) =     -632.92769750


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.2965: real time      1.3047
    SETDIJ:  cpu time      0.0266: real time      0.0266
     EDDAV:  cpu time    231.1507: real time    233.2355
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5556: real time      6.6075
    MIXING:  cpu time      0.2098: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time    239.2408: real time    241.3869

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.5555897E-02  (-0.3415241E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4217067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.072538      0.000000     -2.030102 electrons x Angstroem
 Tr[quadrupol]     -3288.964430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186793 eV
 added-field ion interaction         47.280136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17804E+00    rms(broyden)= 0.17804E+00
  rms(prec ) = 0.23168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0277
  3.2949  3.2949  2.5151  2.5151  2.3082  2.3082  1.9613  1.9613  1.8195  1.8195
  1.3485  1.3485  1.2517  1.2517  0.7726  0.7726  1.1775  0.1832  0.1832  0.0072
  0.0596  0.0596  0.0186  0.0632  0.7715  0.7715  0.7720  0.7720  0.5589  0.5589
  0.3775  0.3775  0.8862  0.7574  0.7574  0.7579  0.6840  0.6840  0.5614  0.5614
  0.3747  0.3747  0.5362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.66260738
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438738.07904137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75018202
  PAW double counting   =     28824.12016051   -28890.58310115
  entropy T*S    EENTRO =        -0.00390948
  eigenvalues    EBANDS =     -3939.97989909
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.92408940 eV

  energy without entropy =     -632.92017992  energy(sigma->0) =     -632.92213466


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.2965: real time      1.3051
    SETDIJ:  cpu time      0.0283: real time      0.0284
     EDDAV:  cpu time    238.1282: real time    240.3268
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5531: real time      6.6180
    MIXING:  cpu time      0.2061: real time      0.2077
    --------------------------------------------
      LOOP:  cpu time    246.2139: real time    248.4877

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.2616050E-03  (-0.1805234E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4223276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071264      0.000000     -2.027690 electrons x Angstroem
 Tr[quadrupol]     -3288.656715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186350 eV
 added-field ion interaction         47.223976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17821E+00    rms(broyden)= 0.17821E+00
  rms(prec ) = 0.23305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0366
  3.3082  3.3082  2.6005  2.6005  2.1878  2.1878  2.0147  2.0147  1.9720  1.9720
  1.3720  1.3720  1.2940  1.2940  0.7510  0.7510  1.1574  0.1901  0.1901  0.0089
  0.0197  0.0565  0.0565  0.0587  0.8045  0.8045  0.9064  0.8231  0.8231  0.7531
  0.7531  0.5220  0.5220  0.3836  0.3836  0.3360  0.3360  0.7615  0.6998  0.6998
  0.6725  0.6725  0.6087  0.6087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.60689042
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438736.43999719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74476846
  PAW double counting   =     28822.63292935   -28889.09673379
  entropy T*S    EENTRO =        -0.00387545
  eigenvalues    EBANDS =     -3941.55724458
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.92435101 eV

  energy without entropy =     -632.92047555  energy(sigma->0) =     -632.92241328


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.2996: real time      1.3084
    SETDIJ:  cpu time      0.0327: real time      0.0328
     EDDAV:  cpu time    238.4766: real time    240.5984
       DOS:  cpu time      0.0577: real time      0.0578
    CHARGE:  cpu time      6.6707: real time      6.7203
    MIXING:  cpu time      0.1974: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time    246.7347: real time    248.9169

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.7652793E-02  (-0.1385931E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4220858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071114      0.000000     -2.027407 electrons x Angstroem
 Tr[quadrupol]     -3289.099532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186298 eV
 added-field ion interaction         47.217367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17583E+00    rms(broyden)= 0.17583E+00
  rms(prec ) = 0.23072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0197
  3.2963  2.6684  2.6684  2.3370  2.3370  1.9727  1.9727  2.1815  2.0295  1.4578
  1.0714  1.0714  1.1430  1.1430  1.1437  0.7239  0.7239  0.2022  0.2022  0.0072
  0.0072  0.0626  0.0626  0.0625  0.9104  0.9104  0.3631  0.3631  0.5779  0.5779
  0.2926  0.8612  0.8612  0.7342  0.7342  0.7037  0.7037  0.5737  0.5737  0.4996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.60033386
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438739.16197695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74990846
  PAW double counting   =     28822.28348822   -28888.74790623
  entropy T*S    EENTRO =        -0.00389696
  eigenvalues    EBANDS =     -3938.82556039
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.91669821 eV

  energy without entropy =     -632.91280126  energy(sigma->0) =     -632.91474973


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.3000: real time      1.3097
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    230.4399: real time    232.4845
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5740: real time      6.6291
    MIXING:  cpu time      0.1917: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time    238.5310: real time    240.6414

 eigenvalue-minimisations  :  4444
 total energy-change (2. order) : 0.5616907E-02  (-0.9343412E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4212005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.072433      0.000000     -2.029903 electrons x Angstroem
 Tr[quadrupol]     -3287.385164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186757 eV
 added-field ion interaction         47.275503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17280E+00    rms(broyden)= 0.17280E+00
  rms(prec ) = 0.22601E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0285
  3.4325  2.6765  2.6064  2.6064  2.1611  2.1611  2.1642  1.9173  1.9173  1.4396
  1.4396  1.4831  1.1233  1.1233  0.8615  0.8615  1.0738  1.0738  0.8286  0.8286
  0.5828  0.5828  0.2802  0.2802  0.0035  0.0109  0.0670  0.0670  0.0960  0.0960
  0.3466  0.3466  0.3062  0.7252  0.7252  0.5937  0.5937  0.7624  0.7624  0.5297
  0.6292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.65801040
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438733.29356360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75395200
  PAW double counting   =     28822.81372575   -28889.27902104
  entropy T*S    EENTRO =        -0.00385154
  eigenvalues    EBANDS =     -3944.74924505
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.91108131 eV

  energy without entropy =     -632.90722976  energy(sigma->0) =     -632.90915553


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.2991: real time      1.3070
    SETDIJ:  cpu time      0.0257: real time      0.0257
     EDDAV:  cpu time    232.2358: real time    234.2857
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      6.5839: real time      6.6465
    MIXING:  cpu time      0.1987: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time    240.3443: real time    242.4664

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1162720E-01  (-0.7231511E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4193743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.065172      0.000000     -2.016160 electrons x Angstroem
 Tr[quadrupol]     -3288.865018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184236 eV
 added-field ion interaction         46.955431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16766E+00    rms(broyden)= 0.16766E+00
  rms(prec ) = 0.21768E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0363
  3.5695  2.7094  2.7094  2.5507  2.0449  2.0449  2.1366  2.1366  2.1401  1.5511
  1.5511  1.4830  1.0291  1.0291  1.0801  1.0801  1.0429  1.0429  0.8142  0.8142
  0.5816  0.5816  0.1323  0.1323  0.0018  0.0256  0.0594  0.0594  0.1321  0.4890
  0.4890  0.2079  0.3522  0.3522  0.6979  0.6979  0.6437  0.6437  0.7595  0.7595
  0.5824  0.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.34045924
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438738.64721096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74662584
  PAW double counting   =     28822.09459303   -28888.55813652
  entropy T*S    EENTRO =        -0.00483289
  eigenvalues    EBANDS =     -3939.05986362
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.89945410 eV

  energy without entropy =     -632.89462121  energy(sigma->0) =     -632.89703766


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.2970: real time      1.3077
    SETDIJ:  cpu time      0.0359: real time      0.0361
     EDDAV:  cpu time    240.7415: real time    242.9354
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6738: real time      6.7292
    MIXING:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    248.9518: real time    251.2138

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.1155596E-01  (-0.1170667E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4162294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062855      0.000000     -2.011774 electrons x Angstroem
 Tr[quadrupol]     -3290.105164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183436 eV
 added-field ion interaction         46.853285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15678E+00    rms(broyden)= 0.15678E+00
  rms(prec ) = 0.20173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0376
  3.6423  2.7128  2.7128  2.5315  2.0546  2.0546  2.1622  2.1622  2.0765  1.6381
  1.6381  1.4444  0.4157  0.4157  1.1122  1.1122  0.9491  0.9491  0.0063  0.0261
  0.0585  0.0585  0.0824  0.2698  0.2698  0.6876  0.6876  1.0118  1.0118  0.9059
  0.9059  0.5260  0.5260  0.2610  0.3062  0.6917  0.6917  0.5842  0.5842  0.7384
  0.7384  0.5540  0.6467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.23911359
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438742.78746184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74178169
  PAW double counting   =     28821.70418846   -28888.16579633
  entropy T*S    EENTRO =        -0.00598898
  eigenvalues    EBANDS =     -3934.80264651
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.88789814 eV

  energy without entropy =     -632.88190917  energy(sigma->0) =     -632.88490365


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.2967: real time      1.3069
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    250.1771: real time    252.4082
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5799: real time      6.6308
    MIXING:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    258.2838: real time    260.5777

 eigenvalue-minimisations  :  4916
 total energy-change (2. order) : 0.1147806E-01  (-0.9753034E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4124472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.052439      0.000000     -1.992059 electrons x Angstroem
 Tr[quadrupol]     -3290.470048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179858 eV
 added-field ion interaction         46.394129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14416E+00    rms(broyden)= 0.14416E+00
  rms(prec ) = 0.18232E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0663
  3.6741  2.7324  2.7324  2.4614  2.0220  2.0220  2.1851  2.0727  2.0727  1.7769
  1.7769  1.5280  1.2361  1.2361  1.1426  1.1426  0.8247  0.8247  0.6674  0.6674
  0.2245  0.2245  0.0079  0.0079  0.0613  0.0613  0.0634  1.0450  1.0450  0.4048
  0.4048  0.8915  0.8915  0.3390  0.4907  0.4907  0.7508  0.7508  0.5383  0.6480
  0.6480  0.7369  0.7369  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.78353471
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438742.99104267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.73162620
  PAW double counting   =     28822.12174893   -28888.58195970
  entropy T*S    EENTRO =        -0.00638680
  eigenvalues    EBANDS =     -3934.12285253
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.87642009 eV

  energy without entropy =     -632.87003329  energy(sigma->0) =     -632.87322669


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.2985: real time      1.3090
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    247.3454: real time    249.5467
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6341: real time      6.6848
    MIXING:  cpu time      0.1967: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time    255.4977: real time    257.7612

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.1168974E-01  (-0.1840100E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4090123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038905      0.000000     -1.966441 electrons x Angstroem
 Tr[quadrupol]     -3291.983782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175262 eV
 added-field ion interaction         45.797509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13532E+00    rms(broyden)= 0.13532E+00
  rms(prec ) = 0.16673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  2.5951  2.3815  2.3815  2.1958  2.1958  1.9856  1.9856  2.1158  1.7589  1.5836
  1.5836  1.2691  1.2691  1.2304  1.2304  1.1733  0.6640  0.6640  0.0052  0.0519
  0.0519  0.0991  0.2216  0.2216  0.5681  0.5681  0.5130  0.5130  0.9078  0.9078
  0.3554  0.7115  0.7115  0.8637  0.8227  0.8227  0.5180  0.5180  0.6701  0.6701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.19151172
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438747.99074090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71767665
  PAW double counting   =     28822.03483973   -28888.49314249
  entropy T*S    EENTRO =        -0.00822169
  eigenvalues    EBANDS =     -3928.50556513
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86473034 eV

  energy without entropy =     -632.85650865  energy(sigma->0) =     -632.86061950


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.2942: real time      1.3024
    SETDIJ:  cpu time      0.0221: real time      0.0221
     EDDAV:  cpu time    230.6306: real time    232.7042
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5932: real time      6.6432
    MIXING:  cpu time      0.1886: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time    238.7298: real time    240.8627

 eigenvalue-minimisations  :  4420
 total energy-change (2. order) :-0.1074274E-01  (-0.5630234E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3483111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.083507      0.000000     -2.050864 electrons x Angstroem
 Tr[quadrupol]     -3282.850180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190634 eV
 added-field ion interaction         47.763686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29687E+00    rms(broyden)= 0.29686E+00
  rms(prec ) = 0.37813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0271
  2.5041  2.3578  2.3578  2.3404  2.3404  2.0236  2.0236  2.0554  1.7641  1.5615
  1.5615  1.3978  1.3978  1.2879  1.2879  1.1330  0.6624  0.6624  0.6658  0.6658
  0.0271  0.0271  0.0575  0.0575  0.0985  0.1192  0.8663  0.8663  0.4665  0.4665
  0.3285  0.3285  0.8450  0.8450  0.7136  0.7136  0.8081  0.5517  0.5517  0.6610
  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.14231687
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438711.40877045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75616848
  PAW double counting   =     28827.21155408   -28893.67058966
  entropy T*S    EENTRO =        -0.01764755
  eigenvalues    EBANDS =     -3967.07741662
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.87547308 eV

  energy without entropy =     -632.85782552  energy(sigma->0) =     -632.86664930


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.4798: real time      1.4885
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time    224.8486: real time    226.8674
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6513: real time      6.7002
    MIXING:  cpu time      0.1952: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time    233.1938: real time    235.2717

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.1675264E-02  (-0.3154326E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3495602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.083665      0.000000     -2.051163 electrons x Angstroem
 Tr[quadrupol]     -3282.842516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190689 eV
 added-field ion interaction         47.770655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29020E+00    rms(broyden)= 0.29020E+00
  rms(prec ) = 0.36925E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0075
  2.5073  2.3602  2.3602  2.3110  2.3110  2.0065  2.0065  2.0686  1.7372  1.5664
  1.5664  1.4004  1.4004  1.3915  1.2696  0.6766  0.6766  0.0882  0.0882  0.6843
  0.6843  0.0005  0.0466  0.0466  0.0863  0.1576  1.0877  0.4553  0.4553  0.3221
  0.8693  0.8693  0.8528  0.8528  0.4632  0.4632  0.7042  0.7042  0.8079  0.5620
  0.6735  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.14922987
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438711.44351469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75703638
  PAW double counting   =     28827.25040759   -28893.70950327
  entropy T*S    EENTRO =        -0.01791907
  eigenvalues    EBANDS =     -3967.04844640
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.87379781 eV

  energy without entropy =     -632.85587874  energy(sigma->0) =     -632.86483828


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.2885: real time      1.2990
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    245.1131: real time    247.2897
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6561: real time      6.7028
    MIXING:  cpu time      0.2051: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time    253.2895: real time    255.5250

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.3882718E-02  (-0.2113879E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3512434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.080982      0.000000     -2.046085 electrons x Angstroem
 Tr[quadrupol]     -3283.249937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189746 eV
 added-field ion interaction         47.652382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28080E+00    rms(broyden)= 0.28080E+00
  rms(prec ) = 0.35585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0304
  2.5108  2.5108  2.4520  2.2852  2.2852  2.2156  1.9961  1.9961  1.7439  1.4988
  1.4988  1.5142  1.3717  1.3717  1.3090  1.3090  0.6854  0.6854  0.9387  0.9387
  0.0038  0.0531  0.0531  0.1109  0.1109  0.2579  0.2579  0.5795  0.5795  0.4729
  0.4729  0.3818  0.8103  0.8103  0.9241  0.6953  0.6953  0.7820  0.7820  0.5885
  0.5885  0.6667  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.03190029
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438713.16806835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75740993
  PAW double counting   =     28827.54626125   -28894.00568899
  entropy T*S    EENTRO =        -0.01847316
  eigenvalues    EBANDS =     -3965.20216784
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.86991510 eV

  energy without entropy =     -632.85144193  energy(sigma->0) =     -632.86067852


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.2995: real time      1.3074
    SETDIJ:  cpu time      0.0219: real time      0.0219
     EDDAV:  cpu time    237.8850: real time    239.9813
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      6.6388: real time      6.6862
    MIXING:  cpu time      0.2103: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time    246.0574: real time    248.2101

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1110037E-01  (-0.9252731E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3825939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041841      0.000000     -1.971998 electrons x Angstroem
 Tr[quadrupol]     -3288.253567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176254 eV
 added-field ion interaction         45.926937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14732E+00    rms(broyden)= 0.14732E+00
  rms(prec ) = 0.15647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0577
  2.7022  2.3071  2.3071  2.4059  2.4059  2.3230  2.3230  2.1309  2.1309  1.7569
  1.7569  1.7253  1.3647  1.3647  1.3221  1.3221  0.7596  0.7596  0.8824  0.8824
  0.0031  0.0486  0.0486  0.2492  0.2492  0.0998  0.1543  0.6253  0.6253  0.3828
  0.3828  0.8781  0.8781  0.9372  0.3879  0.3879  0.5761  0.5761  0.7116  0.7116
  0.7642  0.7066  0.7066  0.5170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.31994760
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438735.98108682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72125352
  PAW double counting   =     28827.12064373   -28893.58186891
  entropy T*S    EENTRO =        -0.01989815
  eigenvalues    EBANDS =     -3940.62671747
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85881473 eV

  energy without entropy =     -632.83891658  energy(sigma->0) =     -632.84886565


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.2954: real time      1.3031
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    225.1487: real time    227.2323
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6292: real time      6.6847
    MIXING:  cpu time      0.1983: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time    233.2995: real time    235.4476

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.1830620E-01  (-0.5875953E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3775267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.043042      0.000000     -1.974272 electrons x Angstroem
 Tr[quadrupol]     -3292.181009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176660 eV
 added-field ion interaction         45.979881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11333E+00    rms(broyden)= 0.11333E+00
  rms(prec ) = 0.13602E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0588
  2.6371  2.3977  2.3977  2.2624  2.2624  2.1085  1.9406  1.8606  1.8606  1.6107
  1.5044  1.5044  1.3067  1.3067  1.2780  1.2780  1.0087  1.0087  0.8154  0.8154
  0.0050  0.1321  0.1321  0.0649  0.1199  0.1497  0.5067  0.5067  0.6331  0.6331
  0.4491  0.4491  0.6506  0.6506  0.5788  0.5788  0.7334  0.7334  0.7406  0.7406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.37248448
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438752.71494028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71966334
  PAW double counting   =     28827.46370988   -28893.92626744
  entropy T*S    EENTRO =        -0.02136729
  eigenvalues    EBANDS =     -3923.92270300
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84050853 eV

  energy without entropy =     -632.81914125  energy(sigma->0) =     -632.82982489


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.2885: real time      1.2970
    SETDIJ:  cpu time      0.0298: real time      0.0299
     EDDAV:  cpu time    245.3971: real time    247.5681
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6450: real time      6.6944
    MIXING:  cpu time      0.1895: real time      0.1906
    --------------------------------------------
      LOOP:  cpu time    253.5509: real time    255.7810

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.9098781E-01  (-0.1335844E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3350921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027066      0.000000     -1.944033 electrons x Angstroem
 Tr[quadrupol]     -3306.679358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171290 eV
 added-field ion interaction         45.275642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34998E+00    rms(broyden)= 0.34998E+00
  rms(prec ) = 0.45221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0530
  2.6511  2.4314  2.4314  2.2504  2.2504  2.1225  1.9243  1.9243  1.9146  1.6145
  1.5492  1.5492  1.3223  1.3223  1.2579  1.2579  1.0143  1.0143  0.8137  0.8137
  0.6782  0.6782  0.2999  0.2999  0.0041  0.4653  0.4653  0.0521  0.1219  0.1219
  0.3710  0.3710  0.2800  0.5949  0.5949  0.6865  0.6865  0.7514  0.7514  0.7340
  0.7340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.67361543
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438813.11977117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72901125
  PAW double counting   =     28833.53914190   -28900.00337313
  entropy T*S    EENTRO =        -0.01495214
  eigenvalues    EBANDS =     -3862.92408026
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.93149634 eV

  energy without entropy =     -632.91654420  energy(sigma->0) =     -632.92402027


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.2848: real time      1.2931
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    226.8148: real time    228.8170
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6169: real time      6.6640
    MIXING:  cpu time      0.1916: real time      0.1926
    --------------------------------------------
      LOOP:  cpu time    234.9379: real time    236.9965

 eigenvalue-minimisations  :  4300
 total energy-change (2. order) :-0.3206516E-01  (-0.4318773E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3394761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031431      0.000000     -1.952296 electrons x Angstroem
 Tr[quadrupol]     -3304.771946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172749 eV
 added-field ion interaction         45.468070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40448E+00    rms(broyden)= 0.40448E+00
  rms(prec ) = 0.49878E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0387
  2.6620  2.4454  2.4454  2.5086  2.0710  2.0710  1.9058  1.9058  1.7899  1.7899
  1.8254  1.3221  1.3221  1.2227  1.2227  0.7732  0.7732  1.1052  1.1052  1.1428
  0.0034  0.0980  0.0980  0.1851  0.1851  0.1649  0.4361  0.4361  0.6311  0.6311
  0.2754  0.3447  0.5285  0.5285  0.8382  0.8382  0.5802  0.5802  0.6850  0.6850
  0.7310  0.7310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.86458428
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438800.71385929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71840478
  PAW double counting   =     28829.58225428   -28896.04639358
  entropy T*S    EENTRO =        -0.01580882
  eigenvalues    EBANDS =     -3875.54165493
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.96356150 eV

  energy without entropy =     -632.94775269  energy(sigma->0) =     -632.95565709


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.2914: real time      1.3118
    SETDIJ:  cpu time      0.0216: real time      0.0219
     EDDAV:  cpu time    236.4141: real time    238.5932
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6475: real time      6.7016
    MIXING:  cpu time      0.2024: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    244.5780: real time    246.8332

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.1070449E+00  (-0.1136202E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3493584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025611      0.000000     -1.941279 electrons x Angstroem
 Tr[quadrupol]     -3298.949960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170805 eV
 added-field ion interaction         45.211503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27373E+00    rms(broyden)= 0.27373E+00
  rms(prec ) = 0.35204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0496
  2.6321  2.5005  2.3663  2.3663  2.1567  2.1567  1.9018  1.9018  1.8829  1.7422
  1.7422  1.5782  1.5782  1.2342  1.2342  0.7852  0.7852  1.2397  1.1127  1.1127
  0.9553  0.9553  0.0039  0.0841  0.0841  0.1985  0.1985  0.1670  0.4336  0.4336
  0.2515  0.5721  0.5721  0.3779  0.5305  0.5305  0.7723  0.7723  0.6874  0.6874
  0.5209  0.6674  0.6674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.60996160
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438773.92844468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74607054
  PAW double counting   =     28829.59459490   -28896.06387043
  entropy T*S    EENTRO =        -0.01834382
  eigenvalues    EBANDS =     -3901.98539651
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.85651662 eV

  energy without entropy =     -632.83817280  energy(sigma->0) =     -632.84734471


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.2993: real time      1.3081
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    238.8715: real time    241.0174
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6194: real time      6.6684
    MIXING:  cpu time      0.2070: real time      0.2080
    --------------------------------------------
      LOOP:  cpu time    247.0239: real time    249.2286

 eigenvalue-minimisations  :  4612
 total energy-change (2. order) : 0.2332286E-01  (-0.6860706E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3944025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010311      0.000000     -1.912318 electrons x Angstroem
 Tr[quadrupol]     -3299.309324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165747 eV
 added-field ion interaction         44.537009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97689E-01    rms(broyden)= 0.97686E-01
  rms(prec ) = 0.10189E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0475
  2.6291  2.3960  2.3960  2.5095  2.1508  2.1508  1.8557  1.8557  1.9163  1.8837
  1.6681  1.6681  1.6549  1.2388  1.2388  1.1939  1.1469  1.1469  0.7650  0.7650
  1.0314  1.0314  0.0036  0.4869  0.4869  0.0820  0.0992  0.2455  0.2455  0.1895
  0.2299  0.2299  0.3911  0.3911  0.6202  0.6202  0.7432  0.7432  0.8021  0.5249
  0.6933  0.6933  0.6383  0.6383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.94052646
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438772.02283003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72511413
  PAW double counting   =     28824.45187683   -28890.91411880
  entropy T*S    EENTRO =        -0.01426785
  eigenvalues    EBANDS =     -3903.18840628
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.83319376 eV

  energy without entropy =     -632.81892591  energy(sigma->0) =     -632.82605984


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.3016: real time      1.3094
    SETDIJ:  cpu time      0.0252: real time      0.0255
     EDDAV:  cpu time    214.5727: real time    216.4592
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.5969: real time      6.6503
    MIXING:  cpu time      0.2011: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    222.6991: real time    224.6485

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.1008715E-02  (-0.4733913E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3785358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026616      0.000000     -1.943181 electrons x Angstroem
 Tr[quadrupol]     -3297.416079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171140 eV
 added-field ion interaction         45.255791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12278E+00    rms(broyden)= 0.12278E+00
  rms(prec ) = 0.13844E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0392
  2.4765  2.4206  2.2424  2.2424  2.1951  2.0114  1.8886  1.8886  1.8006  1.6779
  1.6779  1.5886  1.4380  1.4380  1.1670  1.1670  0.7792  0.7792  1.0486  0.0031
  0.1648  0.1648  0.4782  0.4782  0.0557  0.1354  0.1354  0.8417  0.8417  0.3295
  0.5997  0.5997  0.4480  0.4480  0.5815  0.5815  0.7610  0.7610  0.6156  0.6156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.65391475
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438766.06837607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72469510
  PAW double counting   =     28823.57664247   -28890.03714739
  entropy T*S    EENTRO =        -0.01900184
  eigenvalues    EBANDS =     -3909.85384128
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.83420248 eV

  energy without entropy =     -632.81520064  energy(sigma->0) =     -632.82470156


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.2983: real time      1.3062
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    246.1902: real time    248.4210
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5821: real time      6.6302
    MIXING:  cpu time      0.1882: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time    254.2858: real time    256.5740

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) : 0.4304468E-02  (-0.3080659E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3832846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034866      0.000000     -1.958796 electrons x Angstroem
 Tr[quadrupol]     -3297.209487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173902 eV
 added-field ion interaction         45.619468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89311E-01    rms(broyden)= 0.89311E-01
  rms(prec ) = 0.98464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0413
  2.5167  2.4674  2.1575  2.1575  2.1974  2.0324  2.0324  2.0060  1.7212  1.7212
  1.7504  1.6140  1.4399  1.4399  0.7936  0.7936  1.1552  1.1552  0.4731  0.4731
  0.0029  0.1332  0.1332  0.0574  0.1780  0.1780  1.0640  0.2307  0.5970  0.5970
  0.4827  0.4827  0.8919  0.7661  0.7661  0.8021  0.8021  0.5134  0.6180  0.6180
  0.6831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.01483054
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438765.28111359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71639133
  PAW double counting   =     28822.69392063   -28889.15207240
  entropy T*S    EENTRO =        -0.01839273
  eigenvalues    EBANDS =     -3910.99237357
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82989801 eV

  energy without entropy =     -632.81150528  energy(sigma->0) =     -632.82070164


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.3006: real time      1.3088
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    222.7371: real time    224.7216
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6220: real time      6.6727
    MIXING:  cpu time      0.1988: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time    230.8852: real time    232.9304

 eigenvalue-minimisations  :  4292
 total energy-change (2. order) : 0.7231548E-03  (-0.8467450E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3844764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039368      0.000000     -1.967318 electrons x Angstroem
 Tr[quadrupol]     -3297.419979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175418 eV
 added-field ion interaction         45.817924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83767E-01    rms(broyden)= 0.83767E-01
  rms(prec ) = 0.90946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  2.5165  2.4311  2.2912  2.2912  2.2349  2.0034  2.0034  2.0009  1.7641  1.7641
  1.6689  1.5071  1.5071  1.5450  1.2199  1.2199  0.8087  0.8087  1.0586  1.0586
  0.0030  0.4698  0.4698  0.1969  0.1969  0.0716  0.0756  0.1502  1.0460  0.2807
  0.8370  0.8370  0.6680  0.6680  0.4723  0.4723  0.6779  0.6779  0.6746  0.6070
  0.6070  0.5362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.21177015
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438766.06641447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71812234
  PAW double counting   =     28822.92927443   -28889.38612174
  entropy T*S    EENTRO =        -0.01797399
  eigenvalues    EBANDS =     -3910.40674335
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82917485 eV

  energy without entropy =     -632.81120086  energy(sigma->0) =     -632.82018786


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.3008: real time      1.3089
    SETDIJ:  cpu time      0.0232: real time      0.0232
     EDDAV:  cpu time    245.2001: real time    247.3713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6058: real time      6.6503
    MIXING:  cpu time      0.1909: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time    253.3219: real time    255.5467

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) : 0.1095689E-02  (-0.1915181E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045712      0.000000     -1.979326 electrons x Angstroem
 Tr[quadrupol]     -3297.602175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177566 eV
 added-field ion interaction         46.097594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66348E-01    rms(broyden)= 0.66348E-01
  rms(prec ) = 0.67983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  2.6676  2.5089  2.3694  2.3694  2.2457  2.1671  2.1671  1.9738  1.7798  1.7798
  1.6699  1.6699  1.4469  1.4469  1.3264  1.3264  1.1377  1.1377  0.8037  0.8037
  1.1284  0.0030  0.4525  0.4525  0.0735  0.1081  0.1777  0.1777  0.2606  0.2606
  0.7895  0.7895  0.4596  0.4596  0.6285  0.6285  0.6838  0.6838  0.6007  0.6007
  0.6895  0.5271  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.48929156
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438767.47992755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71535205
  PAW double counting   =     28822.19085068   -28888.64589439
  entropy T*S    EENTRO =        -0.01709358
  eigenvalues    EBANDS =     -3909.26956970
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82807916 eV

  energy without entropy =     -632.81098558  energy(sigma->0) =     -632.81953237


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.3004: real time      1.3078
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    235.2818: real time    237.3987
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6424: real time      6.6961
    MIXING:  cpu time      0.2029: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    243.4539: real time    245.6329

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.1059723E-02  (-0.3730033E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3967240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.051847      0.000000     -1.990938 electrons x Angstroem
 Tr[quadrupol]     -3298.383885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179656 eV
 added-field ion interaction         46.368021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62099E-01    rms(broyden)= 0.62098E-01
  rms(prec ) = 0.71770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0873
  2.8244  2.4313  2.4313  2.5156  2.2394  2.1989  2.1989  1.9823  1.8628  1.8628
  1.6971  1.6971  1.4594  1.4594  1.4301  1.1723  1.1723  1.2262  1.2262  0.7693
  0.7693  0.0025  0.4718  0.4718  0.0587  0.2326  0.2326  0.1532  0.1532  0.1633
  0.9086  0.9086  0.6217  0.6217  0.4749  0.4749  0.7595  0.7595  0.6877  0.6877
  0.5127  0.6670  0.5958  0.5958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.75762983
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438772.12884604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71909158
  PAW double counting   =     28821.95143948   -28888.40644447
  entropy T*S    EENTRO =        -0.01453438
  eigenvalues    EBANDS =     -3904.89426722
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82701944 eV

  energy without entropy =     -632.81248506  energy(sigma->0) =     -632.81975225


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.2995: real time      1.3076
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    226.2508: real time    228.2518
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6467: real time      6.7004
    MIXING:  cpu time      0.1942: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time    234.4212: real time    236.4853

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.2364365E-04  (-0.7971274E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3980216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.054589      0.000000     -1.996129 electrons x Angstroem
 Tr[quadrupol]     -3299.105167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180594 eV
 added-field ion interaction         46.488932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67764E-01    rms(broyden)= 0.67764E-01
  rms(prec ) = 0.81185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0709
  2.6062  2.3626  2.3626  2.3871  2.2609  2.1223  2.1223  1.8443  1.8443  1.6649
  1.6649  1.6061  1.6061  1.3444  1.3444  0.8832  0.8832  0.5161  0.5161  1.1015
  0.0000  0.2941  0.2941  0.0962  0.0962  0.1315  0.2023  0.3293  0.8242  0.8242
  0.5182  0.5182  0.7282  0.7282  0.8769  0.6170  0.6170  0.7452  0.7452  0.6066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.87760228
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438775.80238131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72567897
  PAW double counting   =     28822.59819372   -28889.05454854
  entropy T*S    EENTRO =        -0.01393024
  eigenvalues    EBANDS =     -3901.34656974
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82704308 eV

  energy without entropy =     -632.81311284  energy(sigma->0) =     -632.82007796


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.2989: real time      1.3075
    SETDIJ:  cpu time      0.0256: real time      0.0257
     EDDAV:  cpu time    240.7224: real time    243.2208
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5863: real time      6.6324
    MIXING:  cpu time      0.1847: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time    248.8189: real time    251.3734

 eigenvalue-minimisations  :  4676
 total energy-change (2. order) : 0.1346498E-02  (-0.3928623E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4000813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055722      0.000000     -1.998273 electrons x Angstroem
 Tr[quadrupol]     -3299.975621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180982 eV
 added-field ion interaction         46.538870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63107E-01    rms(broyden)= 0.63107E-01
  rms(prec ) = 0.81920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0785
  2.6763  2.6763  2.4925  2.3948  2.2609  2.1573  2.1573  1.9225  1.9225  1.6506
  1.6506  1.3601  1.3601  1.5570  1.3982  1.3982  0.9033  0.9033  0.6047  0.6047
  0.0004  0.1240  0.1240  0.1738  0.1738  0.1051  1.0226  0.1729  0.7548  0.7548
  0.7377  0.7377  0.8034  0.5092  0.5092  0.6717  0.6717  0.4793  0.5516  0.5516
  0.5377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.92715164
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438779.21088154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72722079
  PAW double counting   =     28822.48946080   -28888.94636327
  entropy T*S    EENTRO =        -0.01286748
  eigenvalues    EBANDS =     -3897.98832930
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82569659 eV

  energy without entropy =     -632.81282910  energy(sigma->0) =     -632.81926284


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.2978: real time      1.3060
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    222.5974: real time    224.5429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5837: real time      6.6328
    MIXING:  cpu time      0.1881: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    230.6938: real time    232.6975

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.8057839E-05  (-0.2617274E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4004166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056294      0.000000     -1.999356 electrons x Angstroem
 Tr[quadrupol]     -3300.446672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181178 eV
 added-field ion interaction         46.564084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64642E-01    rms(broyden)= 0.64642E-01
  rms(prec ) = 0.84738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  2.7099  2.7099  2.5436  2.3693  2.2702  2.1604  2.1604  1.9251  1.9251  1.6463
  1.6463  1.4027  1.4027  1.5543  1.3928  1.3928  0.7751  0.7751  0.0001  0.2683
  0.2683  0.1278  0.1278  0.1668  0.1668  0.9990  0.8123  0.8123  0.7305  0.7305
  0.7910  0.7910  0.3068  0.5111  0.5111  0.8068  0.6686  0.6686  0.5459  0.5459
  0.5574  0.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.95216958
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438781.08520512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72809234
  PAW double counting   =     28822.58486163   -28889.04179770
  entropy T*S    EENTRO =        -0.01265742
  eigenvalues    EBANDS =     -3896.14007975
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82570464 eV

  energy without entropy =     -632.81304723  energy(sigma->0) =     -632.81937594


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.5436: real time      1.5526
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    249.7155: real time    251.9758
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      6.5889: real time      6.6407
    MIXING:  cpu time      0.1983: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time    258.0552: real time    260.3772

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.1319448E-02  (-0.3694466E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3988371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055949      0.000000     -1.998703 electrons x Angstroem
 Tr[quadrupol]     -3301.817172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181060 eV
 added-field ion interaction         46.548871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55832E-01    rms(broyden)= 0.55832E-01
  rms(prec ) = 0.72474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1027
  2.8529  2.8529  2.3205  2.3205  2.3790  2.3790  2.2512  2.1154  1.8696  1.6464
  1.6464  1.5158  1.5158  1.4859  1.0558  1.0558  1.3083  1.3083  1.0638  1.0638
  0.5828  0.5828  0.0002  0.2248  0.2248  0.1325  0.1325  0.1410  0.1410  0.9581
  0.3654  0.8058  0.8058  0.5186  0.5186  0.7088  0.7088  0.5839  0.5839  0.7729
  0.5965  0.6585  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.93707524
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438785.88359294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72408545
  PAW double counting   =     28822.21640052   -28888.67240375
  entropy T*S    EENTRO =        -0.01348051
  eigenvalues    EBANDS =     -3891.32138099
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82438520 eV

  energy without entropy =     -632.81090469  energy(sigma->0) =     -632.81764494


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.2946: real time      1.3030
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    227.6915: real time    229.7845
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6030: real time      6.6524
    MIXING:  cpu time      0.2091: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time    235.8224: real time    237.9745

 eigenvalue-minimisations  :  4348
 total energy-change (2. order) : 0.1685810E-02  (-0.2393572E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3972120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057647      0.000000     -2.001916 electrons x Angstroem
 Tr[quadrupol]     -3303.790911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181642 eV
 added-field ion interaction         46.623699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43369E-01    rms(broyden)= 0.43369E-01
  rms(prec ) = 0.58957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1092
  2.8641  2.8641  2.4808  2.4808  2.3157  2.3157  2.2542  2.0116  2.0116  1.6311
  1.6311  1.5339  1.5339  1.2014  1.2014  1.4523  1.3647  1.3647  0.0008  0.7581
  0.7581  0.1020  0.1020  0.1633  0.2068  0.2068  0.3530  0.3530  0.9903  0.6572
  0.6572  0.7941  0.7941  0.8696  0.8696  0.5811  0.5811  0.4907  0.6258  0.6258
  0.6516  0.6516  0.6384  0.8085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.01132081
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438792.91281782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.72003169
  PAW double counting   =     28821.00905055   -28887.46371684
  entropy T*S    EENTRO =        -0.01421605
  eigenvalues    EBANDS =     -3884.36126350
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82269939 eV

  energy without entropy =     -632.80848334  energy(sigma->0) =     -632.81559136


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.2922: real time      1.3008
    SETDIJ:  cpu time      0.0252: real time      0.0252
     EDDAV:  cpu time    239.0866: real time    241.2346
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5967: real time      6.6455
    MIXING:  cpu time      0.1904: real time      0.1915
    --------------------------------------------
      LOOP:  cpu time    247.1918: real time    249.3984

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1157530E-02  (-0.2829689E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4013037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056595      0.000000     -1.999925 electrons x Angstroem
 Tr[quadrupol]     -3306.050916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181281 eV
 added-field ion interaction         46.577347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68286E-01    rms(broyden)= 0.68285E-01
  rms(prec ) = 0.92910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1135
  3.0825  3.0825  2.3072  2.3072  2.3133  2.2656  2.2656  1.9877  1.8795  1.6121
  1.2278  1.2278  1.3758  1.3758  1.4333  1.3473  1.3473  0.8172  0.8172  0.8580
  0.8580  0.0019  0.2959  0.2959  0.0920  0.1929  0.1929  0.1473  0.7301  0.7301
  0.2646  0.8390  0.8390  0.5888  0.5888  0.7450  0.4994  0.4994  0.6034  0.6034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.96532934
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438800.57761919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71496801
  PAW double counting   =     28820.00343241   -28886.45711270
  entropy T*S    EENTRO =        -0.01249632
  eigenvalues    EBANDS =     -3876.64927023
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82385692 eV

  energy without entropy =     -632.81136060  energy(sigma->0) =     -632.81760876


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.2931: real time      1.3021
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time    229.5817: real time    231.8661
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6284: real time      6.6802
    MIXING:  cpu time      0.1892: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time    237.7207: real time    240.0673

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) :-0.1098716E-03  (-0.2209314E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3984533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055474      0.000000     -1.997803 electrons x Angstroem
 Tr[quadrupol]     -3306.793617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180897 eV
 added-field ion interaction         46.527918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55436E-01    rms(broyden)= 0.55436E-01
  rms(prec ) = 0.73844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1194
  3.1580  3.1580  2.2798  2.2798  2.2913  2.2691  2.2691  1.9835  1.9130  1.3533
  1.3533  1.4980  1.4980  1.6042  1.4461  1.4461  1.3094  0.8039  0.8039  0.8593
  0.8593  0.0009  0.0968  0.0968  0.3097  0.3097  0.2027  0.2027  0.3101  0.8912
  0.7482  0.7482  0.7474  0.7474  0.6760  0.6760  0.5648  0.5648  0.4941  0.5114
  0.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.91628496
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438802.92115674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71695908
  PAW double counting   =     28820.19710577   -28886.65164894
  entropy T*S    EENTRO =        -0.01396918
  eigenvalues    EBANDS =     -3874.25645351
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82396679 eV

  energy without entropy =     -632.80999761  energy(sigma->0) =     -632.81698220


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.2901: real time      1.2996
    SETDIJ:  cpu time      0.0267: real time      0.0269
     EDDAV:  cpu time    218.0607: real time    220.2274
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5943: real time      6.6558
    MIXING:  cpu time      0.1994: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time    226.1727: real time    228.4119

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2779318E-03  (-0.2066601E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4006047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.053339      0.000000     -1.993763 electrons x Angstroem
 Tr[quadrupol]     -3306.821428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180166 eV
 added-field ion interaction         46.433819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64543E-01    rms(broyden)= 0.64543E-01
  rms(prec ) = 0.87322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1233
  3.1716  3.1716  2.3114  2.3114  2.2925  2.2664  2.2664  1.9647  1.9647  1.7702
  1.6094  1.6094  1.4568  1.4568  1.3297  1.3297  1.2976  0.8465  0.8465  0.0017
  0.8243  0.8243  0.9104  0.9104  0.0899  0.0899  0.2797  0.2797  0.2328  0.2328
  0.9011  0.6888  0.6888  0.5554  0.5554  0.3306  0.4016  0.7158  0.7158  0.5291
  0.5291  0.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.82291733
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438802.58095158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71549619
  PAW double counting   =     28820.46309648   -28886.91780439
  entropy T*S    EENTRO =        -0.01289044
  eigenvalues    EBANDS =     -3874.50302008
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82424472 eV

  energy without entropy =     -632.81135428  energy(sigma->0) =     -632.81779950


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.2888: real time      1.2989
    SETDIJ:  cpu time      0.0251: real time      0.0253
     EDDAV:  cpu time    232.5612: real time    234.6513
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6591: real time      6.7165
    MIXING:  cpu time      0.1970: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time    240.7325: real time    242.8913

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) : 0.1003907E-02  (-0.1348236E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3980119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.051344      0.000000     -1.989986 electrons x Angstroem
 Tr[quadrupol]     -3307.575031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179484 eV
 added-field ion interaction         46.345850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51883E-01    rms(broyden)= 0.51883E-01
  rms(prec ) = 0.69347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  3.4097  3.4097  2.3668  2.3668  2.2920  2.2920  2.2906  2.0055  2.0055  1.5754
  1.5754  1.6916  1.6916  1.4430  1.4430  1.2363  1.2363  0.9837  0.9837  0.7514
  0.7514  0.8914  0.8914  0.0016  0.9875  0.0967  0.0967  0.2976  0.2976  0.2282
  0.2282  0.7814  0.7814  0.8135  0.7116  0.7116  0.3685  0.3685  0.5797  0.5797
  0.6331  0.5291  0.5291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.73563073
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438805.19908191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71606406
  PAW double counting   =     28820.90397119   -28887.35875130
  entropy T*S    EENTRO =        -0.01406730
  eigenvalues    EBANDS =     -3871.79591806
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82324081 eV

  energy without entropy =     -632.80917351  energy(sigma->0) =     -632.81620716


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.2881: real time      1.2984
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    250.0617: real time    252.2860
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      6.6864: real time      6.7386
    MIXING:  cpu time      0.2098: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time    258.2712: real time    260.5598

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) : 0.1278395E-02  (-0.1385986E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3961529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046274      0.000000     -1.980391 electrons x Angstroem
 Tr[quadrupol]     -3308.517209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177757 eV
 added-field ion interaction         46.122387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41491E-01    rms(broyden)= 0.41491E-01
  rms(prec ) = 0.54825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1533
  3.4935  3.4935  2.3337  2.3337  2.3695  2.2822  2.1960  2.1960  1.8929  1.8929
  1.9030  1.5780  1.5780  1.4801  1.4801  1.2032  1.2032  1.2895  0.7690  0.7690
  0.0015  0.0975  0.0975  0.2588  0.2588  0.2273  0.2273  0.8410  0.8410  0.9660
  0.9660  0.7915  0.7915  0.7477  0.7477  0.8182  0.4105  0.4105  0.5470  0.5470
  0.6638  0.6638  0.5427  0.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.51389375
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438808.04721098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71223141
  PAW double counting   =     28821.07636134   -28887.53117233
  entropy T*S    EENTRO =        -0.01483774
  eigenvalues    EBANDS =     -3868.72013964
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82196242 eV

  energy without entropy =     -632.80712468  energy(sigma->0) =     -632.81454355


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.2887: real time      1.2977
    SETDIJ:  cpu time      0.0234: real time      0.0234
     EDDAV:  cpu time    220.6829: real time    222.6482
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      6.6261: real time      6.6803
    MIXING:  cpu time      0.1853: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time    228.8155: real time    230.8452

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.7319902E-03  (-0.9131173E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3938921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.044867      0.000000     -1.977727 electrons x Angstroem
 Tr[quadrupol]     -3309.156914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177279 eV
 added-field ion interaction         46.060343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32827E-01    rms(broyden)= 0.32827E-01
  rms(prec ) = 0.41338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1394
  3.3717  3.3717  2.3495  2.3495  2.2086  2.2086  2.2262  1.8874  1.8874  1.8225
  1.5876  1.5876  1.3966  1.3966  1.1514  1.1514  0.8486  0.8486  1.0695  1.0695
  0.0026  1.0274  0.0822  0.1430  0.1430  0.2399  0.2399  0.7378  0.7378  0.7939
  0.7939  0.6050  0.6050  0.3787  0.3787  0.4874  0.4874  0.6412  0.6307  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.45232784
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438810.37933145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.71073506
  PAW double counting   =     28820.95028342   -28887.40485845
  entropy T*S    EENTRO =        -0.01573524
  eigenvalues    EBANDS =     -3866.32356338
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.82123043 eV

  energy without entropy =     -632.80549519  energy(sigma->0) =     -632.81336281


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.2869: real time      1.2944
    SETDIJ:  cpu time      0.0257: real time      0.0257
     EDDAV:  cpu time    247.7981: real time    249.9987
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6311: real time      6.6861
    MIXING:  cpu time      0.1919: real time      0.1933
    --------------------------------------------
      LOOP:  cpu time    255.9346: real time    258.1990

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.1244581E-02  (-0.5018916E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3910770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041665      0.000000     -1.971667 electrons x Angstroem
 Tr[quadrupol]     -3309.460082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176195 eV
 added-field ion interaction         45.919208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20486E-01    rms(broyden)= 0.20486E-01
  rms(prec ) = 0.23537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1682
  3.4357  3.4357  2.4882  2.4882  2.2173  2.2173  2.2253  1.9853  1.9853  1.7411
  1.6400  1.6400  1.5039  1.5039  1.3103  1.3103  1.0995  1.0995  0.0017  0.9276
  0.9276  1.0072  0.6046  0.6046  0.7987  0.7987  0.0662  0.1898  0.1898  0.2964
  0.2964  0.2624  0.2624  0.8170  0.8170  0.6792  0.6792  0.5732  0.5732  0.5503
  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.31227788
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438811.38910510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70867543
  PAW double counting   =     28820.94547259   -28887.39983827
  entropy T*S    EENTRO =        -0.01671851
  eigenvalues    EBANDS =     -3865.16966165
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81998585 eV

  energy without entropy =     -632.80326734  energy(sigma->0) =     -632.81162659


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.2806: real time      1.2887
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time    252.7777: real time    255.0439
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5753: real time      6.6269
    MIXING:  cpu time      0.1961: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time    260.8662: real time    263.1934

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.9485365E-03  (-0.1765444E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3912935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037127      0.000000     -1.963077 electrons x Angstroem
 Tr[quadrupol]     -3310.826461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174663 eV
 added-field ion interaction         45.719165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16329E-01    rms(broyden)= 0.16329E-01
  rms(prec ) = 0.22005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1722
  3.5202  3.5202  2.7135  2.1835  2.1835  2.2410  2.2410  1.9870  1.9870  1.6934
  1.6934  1.7087  1.7087  1.2523  1.2523  1.4165  1.2154  1.2154  0.0022  0.0600
  0.6200  0.6200  0.2071  0.2071  0.2886  0.2886  0.2538  0.2538  0.7401  0.7401
  0.9153  0.9153  1.0022  0.8477  0.8477  0.6767  0.6767  0.5729  0.5729  0.8753
  0.6486  0.6646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.11376607
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438816.12160077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70593963
  PAW double counting   =     28820.81258399   -28887.26703334
  entropy T*S    EENTRO =        -0.01653390
  eigenvalues    EBANDS =     -3860.23507076
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81903731 eV

  energy without entropy =     -632.80250341  energy(sigma->0) =     -632.81077036


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.2802: real time      1.2886
    SETDIJ:  cpu time      0.0293: real time      0.0295
     EDDAV:  cpu time    228.7752: real time    230.8142
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.5796: real time      6.6274
    MIXING:  cpu time      0.2011: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    236.8663: real time    238.9631

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) : 0.2288048E-03  (-0.2339539E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3895371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034784      0.000000     -1.958641 electrons x Angstroem
 Tr[quadrupol]     -3311.548361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173874 eV
 added-field ion interaction         45.615857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80265E-02    rms(broyden)= 0.80264E-02
  rms(prec ) = 0.10099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1773
  3.4104  3.1199  3.1199  2.3053  2.3053  1.8864  1.8864  2.0890  2.0406  2.0406
  1.9338  1.9338  1.6978  1.2471  1.2471  1.3996  1.3996  1.2309  0.0019  0.0610
  0.6189  0.6189  0.2055  0.2055  0.2984  0.2984  0.2496  0.2496  0.7358  0.7358
  0.8542  0.8542  0.9969  0.9969  0.8954  0.8954  0.5671  0.5671  0.6823  0.6823
  0.6310  0.7131  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.01124687
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438818.04091003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70474001
  PAW double counting   =     28820.93189688   -28887.38657250
  entropy T*S    EENTRO =        -0.01710416
  eigenvalues    EBANDS =     -3858.21101734
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81880851 eV

  energy without entropy =     -632.80170435  energy(sigma->0) =     -632.81025643


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.2778: real time      1.2859
    SETDIJ:  cpu time      0.0269: real time      0.0270
     EDDAV:  cpu time    224.7875: real time    226.7227
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5768: real time      6.6220
    MIXING:  cpu time      0.2152: real time      0.2163
    --------------------------------------------
      LOOP:  cpu time    232.8856: real time    234.8753

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) :-0.1385405E-04  (-0.4594677E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3867235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033831      0.000000     -1.956838 electrons x Angstroem
 Tr[quadrupol]     -3312.394126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173554 eV
 added-field ion interaction         45.573870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12750E-01    rms(broyden)= 0.12750E-01
  rms(prec ) = 0.16030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1958
  4.0081  3.0256  3.0256  2.3180  2.3180  2.1750  2.1750  2.0829  1.9830  1.9830
  1.8852  1.6947  1.6947  1.4438  1.4438  1.3187  1.3187  1.1977  0.0019  1.0120
  1.0120  0.8353  0.8353  0.6428  0.6428  0.0611  0.1896  0.1896  0.2503  0.2503
  0.3300  0.3300  0.9979  0.9153  0.9153  0.8155  0.8155  0.5765  0.5765  0.7527
  0.6692  0.6692  0.6186  0.6186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.96957996
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438819.98222806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70192660
  PAW double counting   =     28820.82606010   -28887.28051847
  entropy T*S    EENTRO =        -0.01799312
  eigenvalues    EBANDS =     -3856.22456115
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81882236 eV

  energy without entropy =     -632.80082924  energy(sigma->0) =     -632.80982580


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.2772: real time      1.2849
    SETDIJ:  cpu time      0.0275: real time      0.0277
     EDDAV:  cpu time    235.0971: real time    237.4357
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5865: real time      6.6340
    MIXING:  cpu time      0.1965: real time      0.1979
    --------------------------------------------
      LOOP:  cpu time    243.1860: real time    245.5812

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.4443478E-04  (-0.1938244E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3873620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032269      0.000000     -1.953880 electrons x Angstroem
 Tr[quadrupol]     -3312.946690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173030 eV
 added-field ion interaction         45.504978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12983E-01    rms(broyden)= 0.12983E-01
  rms(prec ) = 0.14985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1953
  3.5844  2.8682  2.8682  2.2221  2.2221  2.0967  2.0967  2.1088  2.1088  1.7003
  1.7003  1.5535  1.5535  1.5142  1.3286  1.3286  1.2717  1.1594  1.1594  0.9215
  0.9215  0.0019  0.0583  0.8560  0.8560  0.8651  0.8651  0.5591  0.5591  0.2444
  0.2444  0.2203  0.2626  0.6606  0.6606  0.3927  0.5432  0.5432  0.5925  0.5388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.90121242
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438820.61191643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69805779
  PAW double counting   =     28820.67928589   -28887.13332942
  entropy T*S    EENTRO =        -0.01778721
  eigenvalues    EBANDS =     -3855.52321273
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81877792 eV

  energy without entropy =     -632.80099072  energy(sigma->0) =     -632.80988432


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.2801: real time      1.2894
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    225.2173: real time    227.2758
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6146: real time      6.6722
    MIXING:  cpu time      0.1838: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time    233.3198: real time    235.4465

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1582302E-04  (-0.6071478E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3885943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032443      0.000000     -1.954210 electrons x Angstroem
 Tr[quadrupol]     -3313.630657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173088 eV
 added-field ion interaction         45.512658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61164E-02    rms(broyden)= 0.61163E-02
  rms(prec ) = 0.65527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  3.5128  2.9665  2.9665  2.3664  2.3664  2.1686  2.1686  2.0338  2.0338  1.6584
  1.6584  1.3281  1.3281  1.6493  1.5087  1.5087  1.4337  1.1655  1.1655  0.0020
  0.9696  0.9696  0.8577  0.8577  0.0602  0.5769  0.5769  0.2469  0.2469  0.2220
  0.2633  0.8286  0.8286  0.8359  0.8359  0.3994  0.5436  0.5436  0.5933  0.5933
  0.5772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.90883384
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438821.72548956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69782258
  PAW double counting   =     28820.56759251   -28887.02175613
  entropy T*S    EENTRO =        -0.01744367
  eigenvalues    EBANDS =     -3854.41726510
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81879375 eV

  energy without entropy =     -632.80135008  energy(sigma->0) =     -632.81007191


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.2790: real time      1.2879
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    218.3131: real time    220.2142
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      6.6184: real time      6.6683
    MIXING:  cpu time      0.1998: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time    226.4353: real time    228.3969

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.7460174E-04  (-0.1617369E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3903490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031014      0.000000     -1.951505 electrons x Angstroem
 Tr[quadrupol]     -3314.150676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172610 eV
 added-field ion interaction         45.449652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10685E-01    rms(broyden)= 0.10685E-01
  rms(prec ) = 0.13324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2343
  3.5760  3.3233  2.6912  2.6912  2.5531  2.3079  2.3079  2.0438  2.0438  1.8774
  1.8774  1.5388  1.5388  1.6877  1.5453  1.2334  1.2334  0.0025  1.3416  0.0561
  0.9792  0.9792  1.0925  1.0925  0.2493  0.2493  0.2460  0.2460  0.8061  0.8061
  0.5226  0.5226  0.8798  0.8798  0.4035  0.5462  0.5462  0.5283  0.6242  0.6242
  0.7736  0.7736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.84630690
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438822.06845458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69745116
  PAW double counting   =     28820.89064252   -28887.34511362
  entropy T*S    EENTRO =        -0.01684448
  eigenvalues    EBANDS =     -3854.01176803
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81886835 eV

  energy without entropy =     -632.80202387  energy(sigma->0) =     -632.81044611


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.2758: real time      1.2842
    SETDIJ:  cpu time      0.0308: real time      0.0309
     EDDAV:  cpu time    211.4385: real time    213.3703
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6169: real time      6.6623
    MIXING:  cpu time      0.1995: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time    219.5626: real time    221.5495

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.7674003E-04  (-0.1118827E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3894272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028646      0.000000     -1.947024 electrons x Angstroem
 Tr[quadrupol]     -3315.142342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171818 eV
 added-field ion interaction         45.345291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64619E-02    rms(broyden)= 0.64619E-02
  rms(prec ) = 0.71444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2489
  4.7336  2.8536  2.8536  2.7731  2.4380  2.3012  2.3012  2.0742  2.0742  1.8323
  1.8323  1.5870  1.5870  1.6729  1.3280  1.3280  1.5607  1.4281  0.0030  0.9786
  0.9786  1.0675  1.0675  0.0585  0.7954  0.7954  0.2498  0.2498  0.2439  0.2439
  0.5341  0.5341  0.9071  0.9071  0.8525  0.7527  0.7527  0.3744  0.5962  0.5962
  0.5624  0.5624  0.4814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.74273732
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438823.77466101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69784674
  PAW double counting   =     28821.35878392   -28887.81362386
  entropy T*S    EENTRO =        -0.01717063
  eigenvalues    EBANDS =     -3852.20161586
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81879161 eV

  energy without entropy =     -632.80162098  energy(sigma->0) =     -632.81020630


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.2780: real time      1.2860
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    220.7609: real time    222.7055
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6267: real time      6.6819
    MIXING:  cpu time      0.2087: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time    228.9009: real time    230.9103

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.5600659E-04  (-0.9142403E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3893826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027209      0.000000     -1.944304 electrons x Angstroem
 Tr[quadrupol]     -3315.741852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171338 eV
 added-field ion interaction         45.281953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63593E-02    rms(broyden)= 0.63593E-02
  rms(prec ) = 0.68886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2627
  3.9675  3.9675  2.8631  2.8631  2.2955  2.2955  2.2607  1.9966  1.9966  2.0219
  2.0219  1.6465  1.6465  1.7254  1.4256  1.4256  1.5356  1.4300  0.0028  0.0598
  1.0927  1.0927  0.9910  0.9910  0.7724  0.7724  0.2447  0.2447  0.2446  0.2446
  0.8956  0.8956  0.8665  0.8665  0.5591  0.5591  0.7842  0.7842  0.3784  0.6000
  0.6000  0.5915  0.5915  0.4471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.67987921
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438824.71207830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69734851
  PAW double counting   =     28821.43582597   -28887.89061899
  entropy T*S    EENTRO =        -0.01721237
  eigenvalues    EBANDS =     -3851.20079140
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81873560 eV

  energy without entropy =     -632.80152323  energy(sigma->0) =     -632.81012942


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.2792: real time      1.2882
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    225.5251: real time    227.5044
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6257: real time      6.6729
    MIXING:  cpu time      0.1960: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time    233.6512: real time    235.6884

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1096375E-04  (-0.3672252E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3912765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026108      0.000000     -1.942219 electrons x Angstroem
 Tr[quadrupol]     -3316.154565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170971 eV
 added-field ion interaction         45.233396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12714E-01    rms(broyden)= 0.12714E-01
  rms(prec ) = 0.17415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2801
  4.4306  4.4306  2.7047  2.7047  2.2011  2.2011  2.1814  1.9744  1.7521  1.7521
  1.6423  1.6423  1.5800  1.5800  1.3053  1.3053  1.3472  1.3472  0.9329  0.9329
  0.0026  1.1172  0.0831  0.9779  0.9779  0.2089  0.2089  0.2889  0.2889  0.8040
  0.8040  0.6716  0.6716  0.7902  0.4505  0.4505  0.5982  0.5982  0.5760  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.63168920
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438824.70224930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69723276
  PAW double counting   =     28821.46759696   -28887.92238544
  entropy T*S    EENTRO =        -0.01658326
  eigenvalues    EBANDS =     -3851.16295927
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81874657 eV

  energy without entropy =     -632.80216331  energy(sigma->0) =     -632.81045494


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.2776: real time      1.2863
    SETDIJ:  cpu time      0.0332: real time      0.0333
     EDDAV:  cpu time    236.3643: real time    238.4378
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      6.6304: real time      6.6920
    MIXING:  cpu time      0.1902: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time    244.4992: real time    246.6443

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.8361058E-04  (-0.8204267E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3909941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023661      0.000000     -1.937588 electrons x Angstroem
 Tr[quadrupol]     -3317.055007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170156 eV
 added-field ion interaction         45.125533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11182E-01    rms(broyden)= 0.11182E-01
  rms(prec ) = 0.15390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3132
  5.9558  3.9956  2.7513  2.7513  2.2299  2.2299  2.1995  1.8790  1.8790  1.9721
  1.8257  1.8257  1.5797  1.5797  1.3577  1.3577  1.2909  1.2909  0.0025  1.0032
  1.0032  0.0830  0.1925  0.1925  1.0974  0.9846  0.9846  0.2723  0.2723  0.8018
  0.8018  0.6464  0.6464  0.7009  0.7009  0.4461  0.4461  0.7296  0.7296  0.5761
  0.5761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.52464082
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438825.78811782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69705401
  PAW double counting   =     28821.74877086   -28888.20373525
  entropy T*S    EENTRO =        -0.01667374
  eigenvalues    EBANDS =     -3849.96951361
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81866296 eV

  energy without entropy =     -632.80198922  energy(sigma->0) =     -632.81032609


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.2778: real time      1.2869
    SETDIJ:  cpu time      0.0311: real time      0.0312
     EDDAV:  cpu time    209.8719: real time    211.7954
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      6.6163: real time      6.6673
    MIXING:  cpu time      0.2016: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    218.0016: real time    219.9862

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.1468141E-03  (-0.3584219E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3897687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020591      0.000000     -1.931777 electrons x Angstroem
 Tr[quadrupol]     -3318.092137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169137 eV
 added-field ion interaction         44.990196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44801E-02    rms(broyden)= 0.44800E-02
  rms(prec ) = 0.59501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3858
  8.1946  4.3080  2.8663  2.8663  2.1886  2.1886  2.2075  1.9373  1.9373  1.9787
  1.9307  1.7099  1.7099  1.5976  1.5976  0.0029  1.3405  1.3405  1.2365  1.2365
  0.0825  0.2026  0.2026  1.1763  0.8930  0.8930  0.2817  0.2817  0.9989  0.9183
  0.9183  0.6803  0.6803  0.7458  0.7458  0.4368  0.4368  0.7893  0.6077  0.6077
  0.5814  0.6682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.39032264
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438827.46577205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69576023
  PAW double counting   =     28821.79075210   -28888.24581216
  entropy T*S    EENTRO =        -0.01712468
  eigenvalues    EBANDS =     -3848.15555400
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81851614 eV

  energy without entropy =     -632.80139146  energy(sigma->0) =     -632.80995380


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.2752: real time      1.2835
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time    229.9363: real time    231.9996
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6530: real time      6.7038
    MIXING:  cpu time      0.1989: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time    238.0892: real time    240.2131

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) : 0.4217343E-04  (-0.5527534E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3904199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017952      0.000000     -1.926782 electrons x Angstroem
 Tr[quadrupol]     -3319.080693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168264 eV
 added-field ion interaction         44.873874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77167E-02    rms(broyden)= 0.77167E-02
  rms(prec ) = 0.10664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4360
  9.3119  5.2843  2.8498  2.8498  2.2640  2.2640  2.1994  2.1994  2.0208  1.8916
  1.8916  1.7924  1.7924  1.5473  1.5473  1.2454  1.2454  1.3474  1.3474  0.0029
  1.2365  0.0786  0.9190  0.9190  0.2195  0.2195  0.2845  0.3411  0.3411  0.9529
  0.9529  0.9925  0.7086  0.7086  0.6890  0.6890  0.8103  0.8103  0.4843  0.6178
  0.6178  0.6302  0.6302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27487404
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438828.45053834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69551950
  PAW double counting   =     28821.72495630   -28888.18029682
  entropy T*S    EENTRO =        -0.01692901
  eigenvalues    EBANDS =     -3847.05497143
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81847397 eV

  energy without entropy =     -632.80154496  energy(sigma->0) =     -632.81000946


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      1.2729: real time      1.2815
    SETDIJ:  cpu time      0.0266: real time      0.0266
     EDDAV:  cpu time    238.1594: real time    240.2679
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6205: real time      6.6695
    MIXING:  cpu time      0.2107: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time    246.2912: real time    248.4591

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.4766572E-04  (-0.4353052E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3909609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016678      0.000000     -1.924371 electrons x Angstroem
 Tr[quadrupol]     -3319.603490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167843 eV
 added-field ion interaction         44.817709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11160E-01    rms(broyden)= 0.11160E-01
  rms(prec ) = 0.15129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4842
 10.6847  5.6865  2.9394  2.8531  2.8531  2.1948  2.1948  2.2503  2.1095  1.8282
  1.8282  1.8297  1.8297  1.6054  1.4868  1.4868  1.2328  1.2328  0.0031  1.2560
  1.2560  0.0809  0.2157  0.2157  0.9237  0.9237  0.2688  0.3476  0.3476  1.0252
  1.0252  0.9629  0.9629  0.6843  0.6843  0.4838  0.7331  0.7331  0.6114  0.6114
  0.7825  0.7825  0.6002  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.21912974
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438828.48415500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69585423
  PAW double counting   =     28821.78102597   -28888.23659599
  entropy T*S    EENTRO =        -0.01673893
  eigenvalues    EBANDS =     -3846.96595343
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81852163 eV

  energy without entropy =     -632.80178270  energy(sigma->0) =     -632.81015217


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.2788: real time      1.2867
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    229.4681: real time    231.5204
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6937: real time      6.7417
    MIXING:  cpu time      0.1806: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time    237.6484: real time    239.7579

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.3722427E-04  (-0.3363282E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3909453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015799      0.000000     -1.922706 electrons x Angstroem
 Tr[quadrupol]     -3320.058181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167553 eV
 added-field ion interaction         44.778941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11158E-01    rms(broyden)= 0.11158E-01
  rms(prec ) = 0.14995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
 12.1473  5.3309  3.5811  2.3329  2.3329  2.3408  2.2396  1.7697  1.7697  1.8181
  1.8181  1.4373  1.4373  1.4858  1.4858  1.3666  1.3666  1.3968  0.0038  0.0995
  0.2071  0.2454  0.2454  1.0953  0.3829  0.3829  0.7946  0.7946  0.9537  0.9537
  0.9838  0.7305  0.7305  0.5325  0.6085  0.6085  0.7013  0.7013  0.7385  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.18065228
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438828.80976324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69540471
  PAW double counting   =     28821.85217221   -28888.30783575
  entropy T*S    EENTRO =        -0.01674346
  eigenvalues    EBANDS =     -3846.60135738
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81855886 eV

  energy without entropy =     -632.80181539  energy(sigma->0) =     -632.81018713


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      1.2831: real time      1.2933
    SETDIJ:  cpu time      0.0256: real time      0.0257
     EDDAV:  cpu time    213.1073: real time    215.0071
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5995: real time      6.6479
    MIXING:  cpu time      0.1873: real time      0.1882
    --------------------------------------------
      LOOP:  cpu time    221.2036: real time    223.1630

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.4522014E-04  (-0.1582833E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3906022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014726      0.000000     -1.920675 electrons x Angstroem
 Tr[quadrupol]     -3320.324811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167199 eV
 added-field ion interaction         44.731634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92272E-02    rms(broyden)= 0.92272E-02
  rms(prec ) = 0.12300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5571
 12.4939  6.6309  3.6458  2.3442  2.3442  2.3701  2.2104  1.9402  1.9402  1.7898
  1.7898  1.4421  1.4421  0.0039  1.5382  1.5382  1.3650  1.3650  1.4195  0.0981
  0.1981  0.2506  0.2506  1.1035  1.1035  0.8093  0.8093  0.9696  0.9696  0.3775
  0.3775  0.6882  0.6882  0.6059  0.6059  0.5475  0.7612  0.7612  0.7764  0.7764
  0.7002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.13369949
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438828.94873740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69491113
  PAW double counting   =     28821.92143991   -28888.37714947
  entropy T*S    EENTRO =        -0.01685767
  eigenvalues    EBANDS =     -3846.41473141
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81851364 eV

  energy without entropy =     -632.80165597  energy(sigma->0) =     -632.81008481


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      1.2882: real time      1.2971
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time    215.1152: real time    217.0416
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6473: real time      6.7002
    MIXING:  cpu time      0.1932: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    223.2672: real time    225.2564

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.4451881E-04  (-0.1841309E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3911970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014300      0.000000     -1.919868 electrons x Angstroem
 Tr[quadrupol]     -3320.545285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167058 eV
 added-field ion interaction         44.712852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12276E-01    rms(broyden)= 0.12276E-01
  rms(prec ) = 0.16549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6466
 14.8628  6.9675  4.2012  2.6446  2.4026  2.4026  2.1110  2.1110  2.1886  1.9544
  1.9544  1.4418  1.4418  0.0038  1.4855  1.4855  1.3583  1.3583  0.0977  1.3193
  0.2289  0.2289  0.2364  1.1353  1.1353  0.3157  0.8132  0.8132  1.0873  0.9886
  0.9886  0.4115  0.7020  0.7020  0.5473  0.6322  0.6322  0.7047  0.7047  0.8198
  0.8198  0.7191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.11505804
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438828.96697664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69489927
  PAW double counting   =     28821.91684862   -28888.37244535
  entropy T*S    EENTRO =        -0.01666870
  eigenvalues    EBANDS =     -3846.37818517
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81855816 eV

  energy without entropy =     -632.80188945  energy(sigma->0) =     -632.81022381


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      1.2890: real time      1.2969
    SETDIJ:  cpu time      0.0380: real time      0.0381
     EDDAV:  cpu time    228.7816: real time    230.7962
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6438: real time      6.6937
    MIXING:  cpu time      0.2068: real time      0.2078
    --------------------------------------------
      LOOP:  cpu time    236.9601: real time    239.0337

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) : 0.3696072E-04  (-0.1675085E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3910424 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013217      0.000000     -1.917820 electrons x Angstroem
 Tr[quadrupol]     -3320.883646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166702 eV
 added-field ion interaction         44.665153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11228E-01    rms(broyden)= 0.11228E-01
  rms(prec ) = 0.15272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6867
 16.7985  7.1401  4.4539  2.7490  2.3368  2.3368  2.1814  2.1814  2.1077  1.9396
  1.9396  1.4408  1.4408  0.0040  1.4826  1.4826  1.2974  1.2974  1.4124  1.4124
  0.0989  0.2352  0.2352  0.2144  1.1981  1.1981  0.7706  0.7706  0.3651  0.3651
  0.9426  0.9426  0.8950  0.7686  0.7686  0.6904  0.6904  0.5961  0.5961  0.5445
  0.7584  0.7584  0.6913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.06771475
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.43081721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69533190
  PAW double counting   =     28821.95355722   -28888.40913250
  entropy T*S    EENTRO =        -0.01671765
  eigenvalues    EBANDS =     -3845.86736948
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81852120 eV

  energy without entropy =     -632.80180355  energy(sigma->0) =     -632.81016237


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.2910: real time      1.2993
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time    211.3090: real time    213.5893
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6679: real time      6.7199
    MIXING:  cpu time      0.2129: real time      0.2151
    --------------------------------------------
      LOOP:  cpu time    219.5092: real time    221.8520

 eigenvalue-minimisations  :  4028
 total energy-change (2. order) : 0.1164002E-04  (-0.8177670E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3908222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012720      0.000000     -1.916879 electrons x Angstroem
 Tr[quadrupol]     -3321.127083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166539 eV
 added-field ion interaction         44.643241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99268E-02    rms(broyden)= 0.99268E-02
  rms(prec ) = 0.13536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
 18.6333  7.4671  4.6912  2.8373  2.3428  2.3428  2.1643  2.1643  1.8833  1.8833
  1.7992  1.7992  1.6330  1.6330  1.3902  1.3902  0.0041  1.3684  1.3684  1.3997
  1.3997  0.0992  0.2362  0.2362  0.2180  0.8401  0.8401  1.0772  1.0772  0.3646
  0.3646  0.8634  0.8634  0.6794  0.6794  0.8169  0.8169  0.6061  0.6061  0.7390
  0.7390  0.6525  0.6525  0.5767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.04596639
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.90962610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69511685
  PAW double counting   =     28821.89584687   -28888.35130734
  entropy T*S    EENTRO =        -0.01679815
  eigenvalues    EBANDS =     -3845.36661986
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81850956 eV

  energy without entropy =     -632.80171141  energy(sigma->0) =     -632.81011048


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.2908: real time      1.3038
    SETDIJ:  cpu time      0.0318: real time      0.0320
     EDDAV:  cpu time    181.0569: real time    182.6973
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6025: real time      6.6550
    MIXING:  cpu time      0.1945: real time      0.1961
    --------------------------------------------
      LOOP:  cpu time    189.1779: real time    190.8855

 eigenvalue-minimisations  :  3188
 total energy-change (2. order) : 0.6806931E-05  (-0.5324233E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3908873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012163      0.000000     -1.915824 electrons x Angstroem
 Tr[quadrupol]     -3321.301908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166355 eV
 added-field ion interaction         44.618652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10344E-01    rms(broyden)= 0.10344E-01
  rms(prec ) = 0.14030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
 12.7302  5.0868  3.2894  2.6760  2.0548  2.0548  2.1379  2.1379  1.8181  1.8181
  1.9360  0.0044  1.4935  1.4935  1.6152  1.6152  0.1301  1.3841  1.2650  1.2650
  0.2253  1.2265  0.3185  1.0056  1.0056  1.0709  0.4316  0.4316  0.8472  0.8472
  0.7958  0.7958  0.6799  0.6799  0.7050  0.7050  0.5760  0.7818  0.6871  0.6871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.02156040
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.11854931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69510259
  PAW double counting   =     28821.87876245   -28888.33413317
  entropy T*S    EENTRO =        -0.01677375
  eigenvalues    EBANDS =     -3845.13338373
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81850275 eV

  energy without entropy =     -632.80172900  energy(sigma->0) =     -632.81011587


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.2894: real time      1.2970
    SETDIJ:  cpu time      0.0269: real time      0.0270
     EDDAV:  cpu time    220.9257: real time    222.8788
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.6014: real time      6.6595
    MIXING:  cpu time      0.1891: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time    229.0340: real time    231.0546

 eigenvalue-minimisations  :  4220
 total energy-change (2. order) : 0.8525133E-04  (-0.4435886E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3908375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010277      0.000000     -1.912255 electrons x Angstroem
 Tr[quadrupol]     -3321.997993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165736 eV
 added-field ion interaction         44.535543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10422E-01    rms(broyden)= 0.10422E-01
  rms(prec ) = 0.14114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
 12.7176  5.2240  3.5373  2.7330  2.0688  2.0688  2.1044  2.1033  2.1033  1.7081
  1.7081  1.6430  1.6430  1.5478  1.5478  0.0042  1.4453  1.2645  1.2645  0.1371
  1.2675  0.2065  0.9940  0.9940  0.3169  1.0418  0.6879  0.6879  0.8130  0.8130
  0.7413  0.7413  0.8543  0.8543  0.4435  0.4435  0.7857  0.6787  0.6787  0.5425
  0.5425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.93907052
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.54818646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69405245
  PAW double counting   =     28821.77429079   -28888.22958454
  entropy T*S    EENTRO =        -0.01682452
  eigenvalues    EBANDS =     -3843.62014751
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81841750 eV

  energy without entropy =     -632.80159297  energy(sigma->0) =     -632.81000524


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.2889: real time      1.2973
    SETDIJ:  cpu time      0.0312: real time      0.0314
     EDDAV:  cpu time    204.5975: real time    206.4919
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6155: real time      6.6713
    MIXING:  cpu time      0.1912: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time    212.7252: real time    214.6855

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1229066E-05  (-0.6205972E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3908999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009956      0.000000     -1.911647 electrons x Angstroem
 Tr[quadrupol]     -3322.017010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165631 eV
 added-field ion interaction         44.521378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10833E-01    rms(broyden)= 0.10833E-01
  rms(prec ) = 0.14615E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5771
 13.1505  5.4297  3.6286  2.8420  2.0900  2.0900  2.1366  2.1405  2.1405  1.8230
  1.8230  1.5315  1.5315  1.6363  1.6363  1.5226  1.5226  0.0046  1.4753  0.1386
  0.1934  1.1475  1.1475  0.3130  0.9537  0.9537  0.9163  0.9163  0.8144  0.8144
  0.7490  0.7490  0.6142  0.6142  0.8103  0.7840  0.7840  0.4657  0.4657  0.4879
  0.6531  0.5967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.92501100
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.60391184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69409831
  PAW double counting   =     28821.73226808   -28888.18752326
  entropy T*S    EENTRO =        -0.01680774
  eigenvalues    EBANDS =     -3843.55046261
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81841627 eV

  energy without entropy =     -632.80160853  energy(sigma->0) =     -632.81001240


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.2929: real time      1.3019
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    174.5102: real time    176.1012
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6477: real time      6.6977
    MIXING:  cpu time      0.1893: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time    182.6683: real time    184.3197

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) : 0.1860139E-04  (-0.3838254E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3908638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009580      0.000000     -1.910935 electrons x Angstroem
 Tr[quadrupol]     -3321.956504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165507 eV
 added-field ion interaction         44.504791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10560E-01    rms(broyden)= 0.10560E-01
  rms(prec ) = 0.14252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6071
 13.3466  6.4895  3.8515  2.9821  2.0933  2.0933  2.1428  2.1298  2.1298  1.7782
  1.7782  1.8823  1.6765  1.6765  0.0049  1.4923  1.4923  1.4085  1.4085  1.4346
  0.1366  0.2187  1.1026  1.0536  1.0536  0.3035  0.9003  0.9003  0.4287  0.4287
  0.7911  0.7911  0.6466  0.6466  0.8176  0.8176  0.7040  0.7040  0.7956  0.7792
  0.5328  0.6593  0.6034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.90854731
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.49227831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69429172
  PAW double counting   =     28821.76413843   -28888.21944636
  entropy T*S    EENTRO =        -0.01681452
  eigenvalues    EBANDS =     -3843.64574771
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81839767 eV

  energy without entropy =     -632.80158315  energy(sigma->0) =     -632.80999041


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.3028: real time      1.3104
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    176.2308: real time    177.7931
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6154: real time      6.6663
    MIXING:  cpu time      0.2038: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    184.3790: real time    186.0013

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3484578E-04  (-0.2477989E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3907713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008894      0.000000     -1.909637 electrons x Angstroem
 Tr[quadrupol]     -3321.990387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165283 eV
 added-field ion interaction         44.474580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99645E-02    rms(broyden)= 0.99645E-02
  rms(prec ) = 0.13451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6369
 13.6598  7.3326  4.0438  3.1120  2.1501  2.1501  2.2497  2.1398  2.0524  2.0524
  1.7815  1.7815  0.0049  1.6110  1.6110  1.5536  1.5536  1.3934  1.3934  1.5008
  0.1616  0.1616  1.1378  1.1378  1.0052  1.0052  0.8488  0.8488  0.3055  0.8470
  0.8470  0.4419  0.4419  0.6385  0.6385  0.7407  0.7407  0.8924  0.8104  0.7254
  0.7254  0.5226  0.6696  0.6020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.87856099
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.68014941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69433851
  PAW double counting   =     28821.77579520   -28888.23112428
  entropy T*S    EENTRO =        -0.01685069
  eigenvalues    EBANDS =     -3843.42784491
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81836282 eV

  energy without entropy =     -632.80151213  energy(sigma->0) =     -632.80993748


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.3066: real time      1.3141
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    175.7705: real time    177.3561
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      6.6299: real time      6.6851
    MIXING:  cpu time      0.1901: real time      0.1915
    --------------------------------------------
      LOOP:  cpu time    183.9286: real time    185.5784

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1706962E-04  (-0.1818950E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3907576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008563      0.000000     -1.909010 electrons x Angstroem
 Tr[quadrupol]     -3322.030239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165174 eV
 added-field ion interaction         44.459962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98885E-02    rms(broyden)= 0.98885E-02
  rms(prec ) = 0.13357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6374
 12.8201  7.3877  3.9417  2.4762  2.2963  2.1164  2.1164  2.0996  2.0996  1.9857
  1.7735  1.5429  1.5429  0.0043  1.5040  1.5040  1.3999  1.3999  0.1145  1.1053
  1.1053  0.3329  0.3329  0.9941  0.9941  1.0043  0.7835  0.7835  0.6445  0.6445
  0.7745  0.7745  0.4482  0.4892  0.5462  0.6841  0.6841  0.6598  0.7917  0.7917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.86405250
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.84606756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69438701
  PAW double counting   =     28821.79131062   -28888.24666971
  entropy T*S    EENTRO =        -0.01685212
  eigenvalues    EBANDS =     -3843.24741827
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81834575 eV

  energy without entropy =     -632.80149363  energy(sigma->0) =     -632.80991969


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.3018: real time      1.3111
    SETDIJ:  cpu time      0.0249: real time      0.0249
     EDDAV:  cpu time    162.9097: real time    164.3860
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6045: real time      6.6546
    MIXING:  cpu time      0.1917: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time    171.0335: real time    172.5708

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.2667869E-04  (-0.2032447E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3904689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008234      0.000000     -1.908387 electrons x Angstroem
 Tr[quadrupol]     -3322.105681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165066 eV
 added-field ion interaction         44.445462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82400E-02    rms(broyden)= 0.82400E-02
  rms(prec ) = 0.11134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6409
 12.9374  7.8988  3.9525  2.4756  2.3185  2.0765  2.0765  2.0750  2.0750  2.0356
  1.7680  1.6536  1.6536  0.0045  0.1159  1.4724  1.4724  1.3753  1.3753  1.1295
  1.1295  0.3141  0.6798  0.6798  1.1107  1.1107  0.3795  0.7649  0.7649  0.4474
  0.4897  0.5471  0.7147  0.7147  0.7865  0.7865  0.9606  0.6622  0.7586  0.7586
  0.7757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.84965955
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.21459075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69424035
  PAW double counting   =     28821.79269443   -28888.24806709
  entropy T*S    EENTRO =        -0.01694993
  eigenvalues    EBANDS =     -3842.86421739
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81831907 eV

  energy without entropy =     -632.80136915  energy(sigma->0) =     -632.80984411


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.3034: real time      1.3119
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    165.2813: real time    166.7198
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6039: real time      6.6617
    MIXING:  cpu time      0.2007: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    173.4158: real time    174.9222

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.4473120E-05  (-0.4319794E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3905237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008113      0.000000     -1.908159 electrons x Angstroem
 Tr[quadrupol]     -3322.118392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165027 eV
 added-field ion interaction         44.440139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85505E-02    rms(broyden)= 0.85505E-02
  rms(prec ) = 0.11554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6704
 13.5588  8.7370  4.2068  2.4960  2.2655  2.1050  2.1050  2.0626  2.0626  1.9927
  1.7320  1.7320  1.8323  0.0051  1.5012  1.5012  0.1146  1.3145  1.3145  1.1540
  1.1540  1.1379  1.1379  0.9166  0.9166  0.3154  0.7086  0.7086  0.3737  0.7665
  0.7665  0.7058  0.7058  0.4878  0.4878  0.5288  0.8848  0.7612  0.7612  0.6634
  0.7372  0.7372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.84437678
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.26264061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69432289
  PAW double counting   =     28821.79442575   -28888.24982249
  entropy T*S    EENTRO =        -0.01692657
  eigenvalues    EBANDS =     -3842.81096213
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81831460 eV

  energy without entropy =     -632.80138803  energy(sigma->0) =     -632.80985132


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.3013: real time      1.3102
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time    150.9709: real time    152.3128
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      6.6142: real time      6.6657
    MIXING:  cpu time      0.2024: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    159.1181: real time    160.5217

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1541897E-04  (-0.1657880E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3905686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008379      0.000000     -1.908662 electrons x Angstroem
 Tr[quadrupol]     -3322.062831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165114 eV
 added-field ion interaction         44.451857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88321E-02    rms(broyden)= 0.88321E-02
  rms(prec ) = 0.11928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6967
 13.9070  9.2182  4.2556  2.5145  2.3277  2.3277  1.9017  1.9017  2.0241  2.0241
  2.0035  2.0035  1.6960  1.6960  0.0049  0.1113  1.5128  1.3443  1.3443  1.3026
  1.3026  1.0817  1.0817  1.1264  1.1264  0.3247  0.3499  0.6850  0.6850  0.4775
  0.4775  0.5277  0.7997  0.7997  0.7722  0.7722  0.7018  0.7018  0.6641  0.7600
  0.7600  0.7804  0.7804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.85600766
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.08356688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69432387
  PAW double counting   =     28821.79001574   -28888.24540564
  entropy T*S    EENTRO =        -0.01691002
  eigenvalues    EBANDS =     -3843.00170652
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81833002 eV

  energy without entropy =     -632.80141999  energy(sigma->0) =     -632.80987501


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.3007: real time      1.3108
    SETDIJ:  cpu time      0.0330: real time      0.0332
     EDDAV:  cpu time    168.6582: real time    170.1582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5888: real time      6.6385
    MIXING:  cpu time      0.2138: real time      0.2151
    --------------------------------------------
      LOOP:  cpu time    176.7956: real time    178.3568

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.5007991E-05  (-0.5035053E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3905890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008459      0.000000     -1.908814 electrons x Angstroem
 Tr[quadrupol]     -3322.050715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165140 eV
 added-field ion interaction         44.455393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89408E-02    rms(broyden)= 0.89408E-02
  rms(prec ) = 0.12078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6834
 14.0518  9.3419  4.2750  2.5183  2.4195  2.4195  1.9275  1.9275  2.0339  2.0339
  2.0361  2.0361  1.6448  1.3988  1.3988  1.5125  1.5125  0.0066  1.3376  1.3376
  0.1100  1.1722  0.9285  0.9285  1.0366  1.0366  0.3243  0.8504  0.8504  0.4011
  0.4011  0.6446  0.6446  0.5131  0.5131  0.7838  0.7838  0.6816  0.6816  0.8974
  0.5735  0.7388  0.7388  0.6669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.85951662
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.03592990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69430879
  PAW double counting   =     28821.78992912   -28888.24531745
  entropy T*S    EENTRO =        -0.01690346
  eigenvalues    EBANDS =     -3843.05285054
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81833503 eV

  energy without entropy =     -632.80143157  energy(sigma->0) =     -632.80988330


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.3030: real time      1.3106
    SETDIJ:  cpu time      0.0247: real time      0.0248
     EDDAV:  cpu time    152.0521: real time    153.3890
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6299: real time      6.6804
    MIXING:  cpu time      0.1930: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    160.2036: real time    161.6000

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) : 0.1168958E-04  (-0.1493933E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3905710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008262      0.000000     -1.908440 electrons x Angstroem
 Tr[quadrupol]     -3322.070140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165076 eV
 added-field ion interaction         44.446695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89051E-02    rms(broyden)= 0.89051E-02
  rms(prec ) = 0.12025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
 13.9311  9.0933  4.0548  2.9198  2.3218  1.9934  1.9934  2.0295  2.0295  1.8404
  1.8404  1.7662  1.5932  1.5932  0.0067  0.0990  1.3102  1.3102  1.0037  1.0037
  1.2415  1.2415  0.2991  1.0568  1.0568  0.7092  0.7092  0.4650  0.4650  0.9706
  0.9706  0.5042  0.7742  0.7742  0.6130  0.7174  0.7174  0.6879  0.8071  0.8071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.85088365
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.10865761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69440801
  PAW double counting   =     28821.79788790   -28888.25327527
  entropy T*S    EENTRO =        -0.01690412
  eigenvalues    EBANDS =     -3842.97157766
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81832334 eV

  energy without entropy =     -632.80141922  energy(sigma->0) =     -632.80987128


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.3011: real time      1.3093
    SETDIJ:  cpu time      0.0495: real time      0.0497
     EDDAV:  cpu time    159.1976: real time    160.6521
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6359: real time      6.6864
    MIXING:  cpu time      0.1892: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time    167.3743: real time    168.8889

 eigenvalue-minimisations  :  2708
 total energy-change (2. order) : 0.4174643E-04  (-0.7301568E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3904981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007581      0.000000     -1.907152 electrons x Angstroem
 Tr[quadrupol]     -3322.143323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164853 eV
 added-field ion interaction         44.416684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85670E-02    rms(broyden)= 0.85670E-02
  rms(prec ) = 0.11554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7361
 13.8947  9.5461  4.0971  2.9958  2.3206  1.9982  1.9982  2.0331  2.0331  1.9636
  1.9636  0.0075  0.0989  1.6627  1.5882  1.5882  1.3270  1.3270  0.9374  0.9374
  1.3502  1.1536  1.1536  1.2254  1.2254  0.2938  0.7275  0.7275  0.4645  0.4645
  0.5347  0.5347  0.8998  0.8998  0.7702  0.7702  0.7205  0.7205  0.7123  0.7571
  0.7571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.82109536
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.42797339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69465814
  PAW double counting   =     28821.81861015   -28888.27397645
  entropy T*S    EENTRO =        -0.01692437
  eigenvalues    EBANDS =     -3842.62268281
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81828159 eV

  energy without entropy =     -632.80135723  energy(sigma->0) =     -632.80981941


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.2981: real time      1.3065
    SETDIJ:  cpu time      0.0352: real time      0.0354
     EDDAV:  cpu time    167.4853: real time    169.0127
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      6.6408: real time      6.6982
    MIXING:  cpu time      0.1931: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time    175.6537: real time    177.2487

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1894547E-04  (-0.2642884E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3904225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007304      0.000000     -1.906627 electrons x Angstroem
 Tr[quadrupol]     -3322.172718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164762 eV
 added-field ion interaction         44.404467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81434E-02    rms(broyden)= 0.81434E-02
  rms(prec ) = 0.10992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7221
 13.8510  9.5852  4.0761  3.0384  2.3355  2.0328  2.0328  2.0481  2.0481  2.0837
  1.9069  1.6572  1.5844  1.5844  0.0078  0.0980  1.3138  1.3138  1.3435  1.2875
  1.2875  1.1166  1.1166  0.9894  0.9894  0.2963  0.7474  0.7474  0.9516  0.9516
  0.3926  0.4896  0.4896  0.7705  0.7705  0.7193  0.7193  0.6282  0.7052  0.7052
  0.7582  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.80896913
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.55464341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69472454
  PAW double counting   =     28821.81180695   -28888.26717633
  entropy T*S    EENTRO =        -0.01694997
  eigenvalues    EBANDS =     -3842.48390534
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81826265 eV

  energy without entropy =     -632.80131268  energy(sigma->0) =     -632.80978766


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.2994: real time      1.3077
    SETDIJ:  cpu time      0.0255: real time      0.0255
     EDDAV:  cpu time    163.9391: real time    165.4244
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6195: real time      6.6808
    MIXING:  cpu time      0.2031: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    172.0878: real time    173.6439

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1550187E-04  (-0.1052128E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3903626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007082      0.000000     -1.906207 electrons x Angstroem
 Tr[quadrupol]     -3322.181232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164689 eV
 added-field ion interaction         44.394685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77580E-02    rms(broyden)= 0.77580E-02
  rms(prec ) = 0.10481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7471
 13.8489  9.8064  4.2580  3.4846  2.3512  2.1283  2.1283  2.1054  2.1054  2.1364
  1.8897  0.0093  0.0975  1.6048  1.5536  1.5536  1.4361  1.4361  1.4871  1.3141
  1.3141  1.1647  1.1647  0.2977  0.9723  0.9723  1.0899  1.0899  0.7648  0.7648
  0.4352  0.4848  0.4848  0.7708  0.7708  0.5884  0.7865  0.7865  0.7191  0.7191
  0.7063  0.7708  0.7708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.79926020
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.62587893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69476445
  PAW double counting   =     28821.80477041   -28888.26015575
  entropy T*S    EENTRO =        -0.01697338
  eigenvalues    EBANDS =     -3842.40294591
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81824714 eV

  energy without entropy =     -632.80127376  energy(sigma->0) =     -632.80976045


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.2900: real time      1.2985
    SETDIJ:  cpu time      0.0273: real time      0.0273
     EDDAV:  cpu time    175.2637: real time    176.8057
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.6308: real time      6.6907
    MIXING:  cpu time      0.2051: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time    183.4179: real time    185.0301

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) : 0.1027219E-03  (-0.3068810E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3903191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.005556      0.000000     -1.903318 electrons x Angstroem
 Tr[quadrupol]     -3322.220172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164191 eV
 added-field ion interaction         44.327398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71965E-02    rms(broyden)= 0.71965E-02
  rms(prec ) = 0.97457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7505
 14.1886  9.8732  4.1097  4.1097  2.3564  2.1508  2.1508  2.1291  2.0201  2.0201
  1.8084  1.8084  1.6288  1.6288  0.0098  0.0993  1.5439  1.5439  1.3307  1.3307
  1.4583  1.1412  1.1412  0.2716  0.9665  0.9665  1.1185  1.1185  0.7523  0.7523
  0.4770  0.4770  0.5159  0.5159  0.7684  0.7684  0.9255  0.7594  0.7594  0.7581
  0.7581  0.6121  0.7352  0.6650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73247132
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.90498104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69530313
  PAW double counting   =     28821.79258788   -28888.24806995
  entropy T*S    EENTRO =        -0.01700160
  eigenvalues    EBANDS =     -3842.05736593
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81814442 eV

  energy without entropy =     -632.80114282  energy(sigma->0) =     -632.80964362


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.2858: real time      1.2949
    SETDIJ:  cpu time      0.0264: real time      0.0266
     EDDAV:  cpu time    186.0871: real time    187.7933
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6732: real time      6.7247
    MIXING:  cpu time      0.1976: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time    194.2715: real time    196.0397

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.7176490E-04  (-0.2074137E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3902470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.004499      0.000000     -1.901317 electrons x Angstroem
 Tr[quadrupol]     -3322.267877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163846 eV
 added-field ion interaction         44.280809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68055E-02    rms(broyden)= 0.68055E-02
  rms(prec ) = 0.92038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7343
 13.3121  8.7621  3.7366  3.7366  2.3502  2.2382  2.2382  2.0473  1.9067  1.8414
  1.8414  0.0113  1.6100  1.6100  0.1069  1.3187  1.3187  1.2255  1.2255  1.3525
  1.3525  0.3584  1.0407  1.0407  1.0839  0.4168  0.7036  0.7036  0.9887  0.5009
  0.7845  0.7845  0.7333  0.7333  0.8099  0.8099  0.6076  0.7359  0.7110  0.6820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.68622777
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.08874214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69584317
  PAW double counting   =     28821.82898384   -28888.28444933
  entropy T*S    EENTRO =        -0.01702804
  eigenvalues    EBANDS =     -3841.82781970
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81807266 eV

  energy without entropy =     -632.80104462  energy(sigma->0) =     -632.80955864


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.2738: real time      1.2821
    SETDIJ:  cpu time      0.0261: real time      0.0262
     EDDAV:  cpu time    185.4888: real time    187.1050
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5889: real time      6.6397
    MIXING:  cpu time      0.1860: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time    193.5715: real time    195.2482

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.7947168E-04  (-0.3005542E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3899397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003331      0.000000     -1.899108 electrons x Angstroem
 Tr[quadrupol]     -3322.346705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163465 eV
 added-field ion interaction         44.229349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54076E-02    rms(broyden)= 0.54076E-02
  rms(prec ) = 0.73284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
 13.5710  8.7558  4.0579  3.9103  2.6266  2.3064  2.1046  2.1046  1.9122  1.7506
  1.7506  1.7348  1.7348  0.0117  1.4107  1.4107  0.1140  1.3446  1.3446  1.1904
  1.1904  0.9164  0.9164  1.0422  1.0422  0.3620  1.0771  0.4192  0.5009  0.5553
  0.5553  0.7488  0.7488  0.9882  0.7345  0.7345  0.8254  0.8254  0.7214  0.7214
  0.6857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.63514835
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.42562959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69632546
  PAW double counting   =     28821.83023162   -28888.28566937
  entropy T*S    EENTRO =        -0.01711864
  eigenvalues    EBANDS =     -3841.44019279
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81799319 eV

  energy without entropy =     -632.80087454  energy(sigma->0) =     -632.80943387


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.2707: real time      1.2832
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    164.4337: real time    165.9090
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5988: real time      6.6580
    MIXING:  cpu time      0.1976: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time    172.5255: real time    174.0739

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.9275623E-04  (-0.1684861E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3898133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.001937      0.000000     -1.896469 electrons x Angstroem
 Tr[quadrupol]     -3322.298719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163011 eV
 added-field ion interaction         44.167886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45189E-02    rms(broyden)= 0.45189E-02
  rms(prec ) = 0.61225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7899
 13.7216  9.0100  5.6537  3.8145  2.9067  2.3833  2.0511  2.0511  1.8070  1.8070
  1.8139  1.7903  1.7903  0.0118  1.5405  1.5405  0.1166  1.2369  1.2369  1.3287
  1.3287  0.3628  0.4331  0.5944  0.5944  1.0622  1.0622  1.1362  1.0415  0.9686
  0.9686  0.5029  0.7797  0.7797  0.7261  0.7261  0.8672  0.8672  0.6269  0.7176
  0.7176  0.6990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.57413919
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.40430211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69686009
  PAW double counting   =     28821.82989373   -28888.28536327
  entropy T*S    EENTRO =        -0.01717546
  eigenvalues    EBANDS =     -3841.40086438
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81790043 eV

  energy without entropy =     -632.80072497  energy(sigma->0) =     -632.80931270


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.2704: real time      1.2803
    SETDIJ:  cpu time      0.0246: real time      0.0248
     EDDAV:  cpu time    187.9901: real time    189.6761
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6220: real time      6.6675
    MIXING:  cpu time      0.2037: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    196.1121: real time    197.8551

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.8752336E-04  (-0.2697265E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3897086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.000586      0.000000     -1.893910 electrons x Angstroem
 Tr[quadrupol]     -3322.229255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162572 eV
 added-field ion interaction         44.108305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38658E-02    rms(broyden)= 0.38658E-02
  rms(prec ) = 0.52298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7805
 13.7489  9.1016  5.7914  3.8047  2.9374  2.3837  2.0577  2.0577  1.9209  1.9209
  1.8237  1.8237  1.8256  0.0109  1.4934  1.4934  0.1063  1.4281  1.4281  1.1853
  1.1853  1.2276  1.0661  1.0661  0.6437  0.6437  0.3639  1.0435  0.8291  0.8291
  0.9383  0.9383  0.8455  0.8455  0.4323  0.6536  0.6536  0.5256  0.6996  0.6996
  0.7409  0.6743  0.6743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.51499773
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.26298300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69735241
  PAW double counting   =     28821.85146484   -28888.30699195
  entropy T*S    EENTRO =        -0.01721825
  eigenvalues    EBANDS =     -3841.48334647
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81781291 eV

  energy without entropy =     -632.80059466  energy(sigma->0) =     -632.80920378


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.2701: real time      1.2776
    SETDIJ:  cpu time      0.0321: real time      0.0322
     EDDAV:  cpu time    167.4086: real time    168.8950
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      6.6451: real time      6.7002
    MIXING:  cpu time      0.2116: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time    175.5685: real time    177.1191

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.6104086E-04  (-0.1659485E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3895925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999608      0.000000     -1.892061 electrons x Angstroem
 Tr[quadrupol]     -3322.145307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162254 eV
 added-field ion interaction         44.065232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29209E-02    rms(broyden)= 0.29209E-02
  rms(prec ) = 0.39603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7981
 13.8683  9.5917  5.9520  3.7806  2.9433  2.3909  2.2490  2.2490  2.0103  2.0103
  1.8857  1.8857  1.8444  0.0102  0.1073  1.4568  1.4568  1.4123  1.4123  1.1977
  1.1977  1.1926  1.1926  1.0732  1.0732  0.3682  0.8823  0.8823  0.9788  0.9788
  0.7777  0.7777  0.4321  0.6111  0.6111  0.5050  0.8175  0.8175  0.7140  0.7140
  0.7361  0.7108  0.7108  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.47224234
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.07649393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69755993
  PAW double counting   =     28821.87732470   -28888.33290513
  entropy T*S    EENTRO =        -0.01727669
  eigenvalues    EBANDS =     -3841.62711488
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81775187 eV

  energy without entropy =     -632.80047518  energy(sigma->0) =     -632.80911352


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.2650: real time      1.2741
    SETDIJ:  cpu time      0.0267: real time      0.0271
     EDDAV:  cpu time    158.5198: real time    159.8976
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6364: real time      6.6958
    MIXING:  cpu time      0.1948: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time    166.6436: real time    168.0914

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5405268E-04  (-0.1300824E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3893692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998736      0.000000     -1.890409 electrons x Angstroem
 Tr[quadrupol]     -3322.015232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161971 eV
 added-field ion interaction         44.026762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17363E-02    rms(broyden)= 0.17362E-02
  rms(prec ) = 0.23348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8658
 13.3100  9.6521  5.8281  4.2560  3.0836  2.8291  2.1931  2.1931  0.0109  1.9116
  1.9116  1.7816  1.6333  1.6333  0.1151  1.6110  1.2731  1.2731  1.3473  1.3473
  1.1275  1.1275  0.3557  1.0864  1.0864  0.4487  0.6520  0.6520  0.7862  0.7862
  0.5668  0.5668  0.8887  0.8887  0.7281  0.7281  0.7234  0.7234  0.7582  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.43405498
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.74350904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69790466
  PAW double counting   =     28821.90411096   -28888.35977926
  entropy T*S    EENTRO =        -0.01735288
  eigenvalues    EBANDS =     -3841.92203901
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81769781 eV

  energy without entropy =     -632.80034494  energy(sigma->0) =     -632.80902137


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.2763: real time      1.2848
    SETDIJ:  cpu time      0.0291: real time      0.0292
     EDDAV:  cpu time    162.1507: real time    163.6227
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5940: real time      6.6517
    MIXING:  cpu time      0.1934: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time    170.2444: real time    171.7840

 eigenvalue-minimisations  :  2764
 total energy-change (2. order) : 0.3252156E-04  (-0.1233833E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3893330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998233      0.000000     -1.889458 electrons x Angstroem
 Tr[quadrupol]     -3321.878538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161808 eV
 added-field ion interaction         44.004599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14020E-02    rms(broyden)= 0.14020E-02
  rms(prec ) = 0.18949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8727
 13.2975  9.6521  5.8029  4.6447  3.0143  3.0143  2.3720  2.0384  2.0384  1.9604
  1.7671  1.7671  1.7569  0.0102  0.1175  1.6101  1.4401  1.4401  1.1793  1.1793
  1.2334  1.2334  0.3420  1.2116  0.4329  1.0408  1.0408  0.6474  0.6474  0.7607
  0.7607  0.5788  0.5788  0.9110  0.9110  0.7129  0.7129  0.7319  0.7319  0.7296
  0.7296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41205528
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.29545728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69808170
  PAW double counting   =     28821.94829004   -28888.40401634
  entropy T*S    EENTRO =        -0.01737265
  eigenvalues    EBANDS =     -3842.34815782
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81766529 eV

  energy without entropy =     -632.80029264  energy(sigma->0) =     -632.80897897


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.2722: real time      1.2813
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    163.1813: real time    164.6761
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      6.5930: real time      6.6415
    MIXING:  cpu time      0.1933: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time    171.2667: real time    172.8202

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5763204E-04  (-0.8563410E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997325      0.000000     -1.887739 electrons x Angstroem
 Tr[quadrupol]     -3321.804092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161514 eV
 added-field ion interaction         43.964581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38015E-03    rms(broyden)= 0.38013E-03
  rms(prec ) = 0.51072E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8852
 13.3158  9.6388  6.7103  4.7892  3.0171  3.0171  2.3086  2.3086  2.0010  2.0010
  1.8698  1.8698  0.0085  0.1179  1.7132  1.5765  1.5126  1.5126  1.2503  1.2503
  0.3402  1.3203  1.1785  1.1785  0.4406  0.6391  0.6391  0.7614  0.7614  1.0170
  1.0170  0.5926  0.5926  0.7077  0.7077  0.8878  0.8878  0.7555  0.7555  0.7438
  0.7438  0.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.37233137
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.02540831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69825620
  PAW double counting   =     28821.98231382   -28888.43806785
  entropy T*S    EENTRO =        -0.01743698
  eigenvalues    EBANDS =     -3842.57850769
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81760766 eV

  energy without entropy =     -632.80017068  energy(sigma->0) =     -632.80888917


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      1.2769: real time      1.2856
    SETDIJ:  cpu time      0.0305: real time      0.0307
     EDDAV:  cpu time    162.7541: real time    164.3654
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5792: real time      6.6298
    MIXING:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    170.8429: real time    172.5152

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2212157E-05  (-0.6114709E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997443      0.000000     -1.887962 electrons x Angstroem
 Tr[quadrupol]     -3321.729309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161552 eV
 added-field ion interaction         43.969778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79091E-03    rms(broyden)= 0.79091E-03
  rms(prec ) = 0.10603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8952
 13.2553  9.6479  7.1291  4.8136  3.1568  3.1568  2.3987  2.3987  1.9420  1.9420
  2.0145  2.0145  0.0090  1.7191  0.1184  1.5506  1.5506  1.4216  1.4216  1.4710
  1.1593  1.1593  1.2376  0.3531  1.0819  1.0819  0.7591  0.7591  0.6403  0.6403
  0.9733  0.9733  0.4518  0.6703  0.6703  0.5497  0.5860  0.8703  0.7576  0.7576
  0.7557  0.7557  0.7164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.37749054
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.70774391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69824324
  PAW double counting   =     28822.01165297   -28888.46740580
  entropy T*S    EENTRO =        -0.01741081
  eigenvalues    EBANDS =     -3842.90134788
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81760987 eV

  energy without entropy =     -632.80019906  energy(sigma->0) =     -632.80890446


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.2740: real time      1.2854
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    156.5089: real time    157.8924
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.6217: real time      6.6731
    MIXING:  cpu time      0.2035: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    164.6336: real time    166.0813

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) : 0.2828061E-04  (-0.7045702E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997007      0.000000     -1.887136 electrons x Angstroem
 Tr[quadrupol]     -3321.664734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161411 eV
 added-field ion interaction         43.950543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87066E-03    rms(broyden)= 0.87066E-03
  rms(prec ) = 0.11741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9271
 13.1102  9.6476  7.8253  5.0939  3.7058  3.7058  2.3978  2.2744  2.1456  2.1456
  1.9856  1.9856  0.0089  1.7242  1.6000  1.6000  1.5936  0.1184  1.4114  1.4114
  1.2116  1.2116  1.1266  1.1266  1.1416  0.3531  0.9686  0.9686  0.6426  0.6426
  0.7581  0.7581  0.4392  0.6749  0.6749  0.5498  0.5892  0.7546  0.7546  0.7056
  0.7278  0.7736  0.8797  0.8665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.35839608
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.42750422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69830594
  PAW double counting   =     28822.02773574   -28888.48348004
  entropy T*S    EENTRO =        -0.01740613
  eigenvalues    EBANDS =     -3843.16254073
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81758159 eV

  energy without entropy =     -632.80017546  energy(sigma->0) =     -632.80887852


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.2777: real time      1.2859
    SETDIJ:  cpu time      0.0255: real time      0.0256
     EDDAV:  cpu time    158.9816: real time    160.3872
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6255: real time      6.6751
    MIXING:  cpu time      0.1987: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time    167.1103: real time    168.5748

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.3933552E-04  (-0.5496087E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996364      0.000000     -1.885920 electrons x Angstroem
 Tr[quadrupol]     -3321.594971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161203 eV
 added-field ion interaction         43.922201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10842E-02    rms(broyden)= 0.10842E-02
  rms(prec ) = 0.14654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9417
 11.3553  8.7811  8.7811  4.0323  4.0323  3.9259  2.5198  2.2376  2.0004  2.0089
  1.7876  1.7876  0.0093  1.6832  0.1170  1.5944  1.4294  1.4294  1.1570  1.1570
  1.2245  1.2245  1.1523  0.3786  1.0254  1.0254  0.6421  0.6421  0.9077  0.9077
  0.4635  0.6034  0.6034  0.7328  0.7328  0.6125  0.8251  0.6959  0.6959  0.7458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.33026301
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.14458116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69832346
  PAW double counting   =     28822.03625652   -28888.49199142
  entropy T*S    EENTRO =        -0.01739419
  eigenvalues    EBANDS =     -3843.41733025
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81754225 eV

  energy without entropy =     -632.80014806  energy(sigma->0) =     -632.80884516


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.2758: real time      1.2828
    SETDIJ:  cpu time      0.0368: real time      0.0369
     EDDAV:  cpu time    160.9446: real time    162.3492
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.6754: real time      6.7248
    MIXING:  cpu time      0.1857: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time    169.1198: real time    170.5829

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3956512E-04  (-0.3045765E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995667      0.000000     -1.884601 electrons x Angstroem
 Tr[quadrupol]     -3321.577156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160977 eV
 added-field ion interaction         43.891504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82543E-03    rms(broyden)= 0.82543E-03
  rms(prec ) = 0.11227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9518
 11.4224  8.9994  8.7401  4.6913  3.9736  3.9736  2.4722  2.2619  0.0096  0.1172
  2.0356  2.0110  1.7882  1.7882  1.5776  1.5776  1.6358  1.5867  1.1793  1.1793
  1.3739  1.3739  0.3797  0.6075  0.6075  1.1619  1.1509  0.4663  0.6170  0.6170
  0.9055  0.9055  0.7764  0.7764  0.9400  0.6145  0.6995  0.6995  0.7923  0.7923
  0.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.29979053
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.07291683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69845951
  PAW double counting   =     28822.04351168   -28888.49927477
  entropy T*S    EENTRO =        -0.01740930
  eigenvalues    EBANDS =     -3843.45857528
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81750269 eV

  energy without entropy =     -632.80009339  energy(sigma->0) =     -632.80879804


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.2739: real time      1.2817
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    154.3523: real time    155.7040
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6938: real time      6.7424
    MIXING:  cpu time      0.1950: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time    162.5431: real time    163.9528

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.3189929E-04  (-0.1661542E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995062      0.000000     -1.883455 electrons x Angstroem
 Tr[quadrupol]     -3321.574619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160781 eV
 added-field ion interaction         43.864798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64763E-03    rms(broyden)= 0.64763E-03
  rms(prec ) = 0.88563E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0292
 11.3202 11.3202  8.5489  5.6886  4.0871  4.0871  2.5986  2.5986  2.1324  2.0131
  1.8516  1.8516  0.0096  1.7856  0.1162  1.6163  1.6163  1.6073  1.1670  1.1670
  1.3252  1.3252  0.3778  1.1785  1.1785  0.6379  0.6379  0.9687  0.9687  0.9169
  0.9169  0.4697  0.6102  0.6102  0.9369  0.7476  0.7476  0.6096  0.6942  0.6942
  0.7446  0.7446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.27328057
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438831.07164046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69856370
  PAW double counting   =     28822.04886757   -28888.50464774
  entropy T*S    EENTRO =        -0.01741967
  eigenvalues    EBANDS =     -3843.43338653
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81747079 eV

  energy without entropy =     -632.80005112  energy(sigma->0) =     -632.80876095


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.2743: real time      1.2821
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    158.8746: real time    160.2920
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      6.6016: real time      6.6477
    MIXING:  cpu time      0.1991: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time    166.9776: real time    168.4502

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.2756877E-04  (-0.1407001E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994548      0.000000     -1.882483 electrons x Angstroem
 Tr[quadrupol]     -3321.552177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160616 eV
 added-field ion interaction         43.842157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64072E-03    rms(broyden)= 0.64072E-03
  rms(prec ) = 0.87558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0835
 12.4791 12.4791  8.6948  6.0677  4.0801  4.0801  2.8577  2.5294  2.1347  2.0055
  1.8992  1.8992  0.0097  0.1166  1.6877  1.5769  1.5769  1.4585  1.4585  1.5462
  1.1789  1.1789  1.2480  1.2480  1.1767  0.3778  1.0667  0.4638  0.6304  0.6304
  0.6107  0.6107  0.9109  0.9109  0.6097  0.7618  0.7618  0.6902  0.6902  0.8242
  0.8242  0.7748  0.7748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.25080577
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.99458718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69863467
  PAW double counting   =     28822.05033477   -28888.50613092
  entropy T*S    EENTRO =        -0.01742037
  eigenvalues    EBANDS =     -3843.48799174
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81744322 eV

  energy without entropy =     -632.80002286  energy(sigma->0) =     -632.80873304


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.2752: real time      1.2828
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    153.7054: real time    155.0381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6458: real time      6.6962
    MIXING:  cpu time      0.2089: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time    161.8617: real time    163.2572

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1483637E-04  (-0.7289347E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994273      0.000000     -1.881962 electrons x Angstroem
 Tr[quadrupol]     -3321.539266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160527 eV
 added-field ion interaction         43.830022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45979E-03    rms(broyden)= 0.45979E-03
  rms(prec ) = 0.63016E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1230
 12.6197 12.6197  9.4449  6.2743  5.4981  3.3895  2.8158  2.8158  2.1872  1.9886
  1.9886  1.9873  1.8336  1.8336  0.0097  0.1239  1.5586  1.5586  1.5680  1.1712
  1.1712  1.3067  1.3067  1.3245  0.3847  1.1316  1.0739  0.9188  0.9188  0.4688
  0.6568  0.6568  0.5964  0.5964  0.8856  0.8856  0.7446  0.7446  0.6068  0.6847
  0.6847  0.8492  0.7633  0.7633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.23875987
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.94675513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69866582
  PAW double counting   =     28822.05623525   -28888.51203120
  entropy T*S    EENTRO =        -0.01743158
  eigenvalues    EBANDS =     -3843.52378318
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81742839 eV

  energy without entropy =     -632.79999680  energy(sigma->0) =     -632.80871259


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.2769: real time      1.2854
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    158.7153: real time    160.1318
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      6.5938: real time      6.6456
    MIXING:  cpu time      0.1912: real time      0.1933
    --------------------------------------------
      LOOP:  cpu time    166.8125: real time    168.2916

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8029405E-05  (-0.8763283E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994090      0.000000     -1.881616 electrons x Angstroem
 Tr[quadrupol]     -3321.534905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160468 eV
 added-field ion interaction         43.821982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17163E-03    rms(broyden)= 0.17162E-03
  rms(prec ) = 0.24252E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0747
 11.2848  9.6379  9.6379  5.9948  4.9960  2.8671  2.8671  2.5610  2.2096  1.8369
  1.8369  0.0085  1.8835  0.1486  1.6561  1.6561  1.5354  1.5354  1.1827  1.1827
  1.3185  1.3185  1.2419  0.3994  0.7328  0.7328  0.5171  0.6406  0.6406  0.6189
  0.6189  1.0850  1.0008  1.0008  0.9015  0.9015  0.6161  0.7670  0.7084  0.7084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.23077816
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.91401218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69864466
  PAW double counting   =     28822.05999685   -28888.51579281
  entropy T*S    EENTRO =        -0.01744838
  eigenvalues    EBANDS =     -3843.54849843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81742036 eV

  energy without entropy =     -632.79997197  energy(sigma->0) =     -632.80869617


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.2868: real time      1.2949
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    151.7642: real time    153.1023
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      6.6314: real time      6.6823
    MIXING:  cpu time      0.1895: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time    159.8998: real time    161.2979

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2073168E-05  (-0.7380018E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994047      0.000000     -1.881534 electrons x Angstroem
 Tr[quadrupol]     -3321.525510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160454 eV
 added-field ion interaction         43.820056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96107E-04    rms(broyden)= 0.96102E-04
  rms(prec ) = 0.13331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0984
 11.1979 10.0248 10.0248  6.0072  5.5914  2.8993  2.8993  2.5766  2.2280  2.0728
  2.0728  0.0084  1.9017  1.6518  1.6518  1.6876  0.1374  1.4257  1.4257  1.1407
  1.1407  1.3249  1.2292  1.2292  0.3993  0.7363  0.7363  1.0533  1.0932  0.9032
  0.9032  0.5202  0.5872  0.5872  0.6908  0.6908  0.6147  0.7984  0.7048  0.7200
  0.7459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.22886662
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.85247919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69857816
  PAW double counting   =     28822.05568105   -28888.51147831
  entropy T*S    EENTRO =        -0.01746328
  eigenvalues    EBANDS =     -3843.60803511
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81741828 eV

  energy without entropy =     -632.79995500  energy(sigma->0) =     -632.80868664


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.2829: real time      1.2906
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    160.8309: real time    162.2512
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.5957: real time      6.6496
    MIXING:  cpu time      0.1996: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time    168.9370: real time    170.4202

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.8589075E-05  (-0.8528175E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994216      0.000000     -1.881855 electrons x Angstroem
 Tr[quadrupol]     -3321.509560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160508 eV
 added-field ion interaction         43.827541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23879E-03    rms(broyden)= 0.23879E-03
  rms(prec ) = 0.32158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1237
 11.6167 10.2800 10.2800  6.1204  5.8158  3.0233  3.0233  2.4481  2.3141  2.3141
  2.1584  0.0091  1.8776  1.7136  1.7136  0.1420  1.6975  1.4993  1.4993  1.1071
  1.1071  1.3653  1.2969  1.2969  1.1665  0.3993  1.0894  0.7484  0.7484  0.8983
  0.8983  0.5193  0.5818  0.5818  0.6785  0.6785  0.8798  0.6192  0.8329  0.7009
  0.7009  0.7544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.23629685
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.71717064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69846963
  PAW double counting   =     28822.04962361   -28888.50541757
  entropy T*S    EENTRO =        -0.01747224
  eigenvalues    EBANDS =     -3843.75066829
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81742687 eV

  energy without entropy =     -632.79995463  energy(sigma->0) =     -632.80869075


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.2859: real time      1.2951
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time    150.5002: real time    151.8355
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6313: real time      6.6798
    MIXING:  cpu time      0.1989: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time    158.6525: real time    160.0466

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) :-0.1298138E-04  (-0.1085807E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994460      0.000000     -1.882315 electrons x Angstroem
 Tr[quadrupol]     -3321.488334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160587 eV
 added-field ion interaction         43.838257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24032E-03    rms(broyden)= 0.24032E-03
  rms(prec ) = 0.32347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1288
 11.6692 10.3766 10.3766  6.1251  5.8300  3.4405  3.0136  2.3300  2.3300  2.4068
  2.2072  2.2072  0.0077  1.7774  1.7774  0.1421  1.6996  1.5310  1.5310  1.1491
  1.1491  1.3571  1.3571  1.2129  1.2129  0.4008  1.1191  1.0775  0.7384  0.7384
  0.5142  0.8928  0.8928  0.5572  0.6530  0.6530  0.6769  0.6769  0.6806  0.7488
  0.7488  0.7416  0.8106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.24693426
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.55554612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69836554
  PAW double counting   =     28822.05246622   -28888.50824640
  entropy T*S    EENTRO =        -0.01747265
  eigenvalues    EBANDS =     -3843.92285249
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81743985 eV

  energy without entropy =     -632.79996720  energy(sigma->0) =     -632.80870353


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.2907: real time      1.2990
    SETDIJ:  cpu time      0.0264: real time      0.0266
     EDDAV:  cpu time    154.8114: real time    156.2090
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6440: real time      6.6913
    MIXING:  cpu time      0.2067: real time      0.2077
    --------------------------------------------
      LOOP:  cpu time    162.9804: real time    164.4348

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) :-0.1401256E-04  (-0.9084917E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994711      0.000000     -1.882792 electrons x Angstroem
 Tr[quadrupol]     -3321.462832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160668 eV
 added-field ion interaction         43.849358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21812E-03    rms(broyden)= 0.21812E-03
  rms(prec ) = 0.29485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1493
 11.5887 10.5948 10.5948  6.2023  5.9207  4.4734  2.7814  2.7814  2.7520  2.2300
  2.2300  2.2590  0.0069  1.7447  1.7447  0.1402  1.6829  1.5455  1.5455  1.3331
  1.3331  1.0674  1.0674  1.3120  1.3120  0.3945  0.7510  0.7510  1.1407  1.0272
  0.9499  0.9169  0.9169  0.5101  0.5710  0.5710  0.6892  0.6892  0.8449  0.6744
  0.6744  0.7620  0.7620  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.25795422
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.39858599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69826592
  PAW double counting   =     28822.05732622   -28888.51309893
  entropy T*S    EENTRO =        -0.01747196
  eigenvalues    EBANDS =     -3844.09075512
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81745387 eV

  energy without entropy =     -632.79998191  energy(sigma->0) =     -632.80871789


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.2913: real time      1.2997
    SETDIJ:  cpu time      0.0384: real time      0.0385
     EDDAV:  cpu time    152.2458: real time    153.6114
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6341: real time      6.6841
    MIXING:  cpu time      0.1981: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time    160.4089: real time    161.8348

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.2767836E-04  (-0.1394108E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995209      0.000000     -1.883733 electrons x Angstroem
 Tr[quadrupol]     -3321.431852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160829 eV
 added-field ion interaction         43.871273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42360E-04    rms(broyden)= 0.42356E-04
  rms(prec ) = 0.55137E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0684
 11.1516 11.1516  6.4622  6.4622  5.6790  2.9612  2.9612  2.4627  2.1427  1.9350
  1.9350  1.7556  1.7556  0.0061  1.5951  1.5951  0.1692  1.5283  1.5283  1.0604
  1.0604  1.1612  1.1612  1.2352  1.2352  0.4345  0.4345  0.6536  0.6536  0.9756
  0.7987  0.7987  0.5874  0.6125  0.7994  0.7994  0.8556  0.6934  0.7202  0.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.27970809
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.19753322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69809852
  PAW double counting   =     28822.04973850   -28888.50551602
  entropy T*S    EENTRO =        -0.01746103
  eigenvalues    EBANDS =     -3844.31342817
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81748154 eV

  energy without entropy =     -632.80002052  energy(sigma->0) =     -632.80875103


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.2909: real time      1.3010
    SETDIJ:  cpu time      0.0277: real time      0.0278
     EDDAV:  cpu time    160.0432: real time    161.4871
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.5758: real time      6.6230
    MIXING:  cpu time      0.1924: real time      0.1933
    --------------------------------------------
      LOOP:  cpu time    168.1312: real time    169.6334

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1191253E-04  (-0.6646898E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995428      0.000000     -1.884148 electrons x Angstroem
 Tr[quadrupol]     -3321.417819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160900 eV
 added-field ion interaction         43.880945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31744E-04    rms(broyden)= 0.31743E-04
  rms(prec ) = 0.42193E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1219
 11.5977 11.5977  7.5705  6.7512  5.8255  2.9327  2.9327  2.4654  2.1574  1.9729
  1.9729  1.8924  1.8924  0.0086  1.8487  0.1547  1.6487  1.6487  1.5219  1.1615
  1.1615  1.3206  1.1449  1.1449  1.1964  0.4450  0.4450  0.6742  0.6742  0.9032
  0.9032  0.7966  0.7966  0.5619  0.6271  0.6271  0.9251  0.8487  0.8089  0.7020
  0.7375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.28930925
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.08733453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69800756
  PAW double counting   =     28822.04702789   -28888.50280703
  entropy T*S    EENTRO =        -0.01746085
  eigenvalues    EBANDS =     -3844.43314754
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81749346 eV

  energy without entropy =     -632.80003261  energy(sigma->0) =     -632.80876303


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.2931: real time      1.3014
    SETDIJ:  cpu time      0.0282: real time      0.0283
     EDDAV:  cpu time    155.7381: real time    157.1445
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      6.5849: real time      6.6368
    MIXING:  cpu time      0.1974: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time    163.8430: real time    165.3110

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1069503E-04  (-0.4833194E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995618      0.000000     -1.884508 electrons x Angstroem
 Tr[quadrupol]     -3321.401154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160961 eV
 added-field ion interaction         43.889323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37043E-04    rms(broyden)= 0.37043E-04
  rms(prec ) = 0.50393E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2019
 12.8801 12.8801  8.7347  6.7890  5.8957  3.0547  3.0547  2.4179  2.2695  2.2695
  2.2030  1.8075  1.8075  0.0068  1.7536  1.6325  1.6325  0.1468  1.5579  1.1522
  1.1522  1.3775  1.0874  1.0874  1.2086  1.1765  0.4496  0.4496  0.6783  0.6783
  0.5616  0.7962  0.7962  0.9396  0.9396  0.6380  0.6653  0.6653  0.8260  0.8260
  0.8084  0.7252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.29762533
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.98145878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69794478
  PAW double counting   =     28822.04582519   -28888.50160714
  entropy T*S    EENTRO =        -0.01746176
  eigenvalues    EBANDS =     -3844.54728355
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81750415 eV

  energy without entropy =     -632.80004239  energy(sigma->0) =     -632.80877327


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.2932: real time      1.3006
    SETDIJ:  cpu time      0.0277: real time      0.0278
     EDDAV:  cpu time    154.6336: real time    156.0063
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.6435: real time      6.6931
    MIXING:  cpu time      0.1972: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time    162.7966: real time    164.2273

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.1401782E-04  (-0.3856357E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995862      0.000000     -1.884970 electrons x Angstroem
 Tr[quadrupol]     -3321.386777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161040 eV
 added-field ion interaction         43.900097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36314E-04    rms(broyden)= 0.36313E-04
  rms(prec ) = 0.47806E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3013
 18.2202 11.9183  8.4972  6.7958  5.7661  3.6797  3.0932  2.2804  2.2804  2.0280
  2.0280  2.0997  2.0997  2.0495  0.0070  1.6621  1.6621  0.1561  1.4805  1.4805
  1.1643  1.1643  1.2846  1.2846  1.1997  1.1100  1.1100  0.4470  0.4470  0.6568
  0.6568  0.9455  0.8697  0.8697  0.7983  0.7983  0.5783  0.6545  0.6545  0.6531
  0.7977  0.7977  0.7282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.30832084
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.89057884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69788632
  PAW double counting   =     28822.04839446   -28888.50417241
  entropy T*S    EENTRO =        -0.01745813
  eigenvalues    EBANDS =     -3844.64882218
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81751817 eV

  energy without entropy =     -632.80006004  energy(sigma->0) =     -632.80878910


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.2976: real time      1.3061
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time    154.7211: real time    156.0467
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6562: real time      6.7069
    MIXING:  cpu time      0.2054: real time      0.2070
    --------------------------------------------
      LOOP:  cpu time    162.9028: real time    164.2894

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.5982518E-05  (-0.2865183E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995959      0.000000     -1.885153 electrons x Angstroem
 Tr[quadrupol]     -3321.381236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161071 eV
 added-field ion interaction         43.904345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18082E-04    rms(broyden)= 0.18081E-04
  rms(prec ) = 0.24813E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3769
 22.2938 11.9075  8.1595  6.6671  5.3118  5.3118  2.5785  2.3015  2.3015  2.3458
  2.3458  1.8895  1.8895  2.0297  0.0101  1.9082  0.1594  1.6061  1.6061  1.4164
  1.4164  1.4102  1.1329  1.1329  1.1707  1.0924  1.0924  0.4332  0.4463  0.6530
  0.6530  0.9405  0.9405  0.9475  0.8037  0.8037  0.5811  0.5811  0.5802  0.7606
  0.7606  0.6973  0.7572  0.7572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.31253800
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.84848086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69786331
  PAW double counting   =     28822.05103633   -28888.50680787
  entropy T*S    EENTRO =        -0.01746077
  eigenvalues    EBANDS =     -3844.69512407
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81752415 eV

  energy without entropy =     -632.80006338  energy(sigma->0) =     -632.80879377


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.2959: real time      1.3033
    SETDIJ:  cpu time      0.0423: real time      0.0424
     EDDAV:  cpu time    158.4200: real time    159.8619
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6270: real time      6.6746
    MIXING:  cpu time      0.1996: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time    166.5859: real time    168.0840

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.5199352E-05  (-0.1925123E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996041      0.000000     -1.885308 electrons x Angstroem
 Tr[quadrupol]     -3321.376568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161098 eV
 added-field ion interaction         43.907956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30752E-04    rms(broyden)= 0.30752E-04
  rms(prec ) = 0.41872E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3657
 23.4368 10.9335  5.9584  5.2961  5.2961  4.8613  2.3116  2.3116  2.2018  2.1100
  2.1100  1.8545  1.8545  0.0163  1.6399  1.6399  0.1586  1.4835  1.3820  1.3820
  1.1973  1.1973  0.4518  0.4518  1.1180  1.1180  1.0557  1.0557  0.6299  0.6299
  0.7761  0.7761  0.8263  0.8263  0.8615  0.6443  0.6443  0.6728  0.7029  0.7543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.31612179
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.81882249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69786027
  PAW double counting   =     28822.05197256   -28888.50774315
  entropy T*S    EENTRO =        -0.01746168
  eigenvalues    EBANDS =     -3844.72836843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81752935 eV

  energy without entropy =     -632.80006767  energy(sigma->0) =     -632.80879851


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.2949: real time      1.3026
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    155.3611: real time    156.7210
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6792: real time      6.7376
    MIXING:  cpu time      0.1903: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time    163.5518: real time    164.9794

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.4350612E-05  (-0.1333498E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996107      0.000000     -1.885434 electrons x Angstroem
 Tr[quadrupol]     -3321.371933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161120 eV
 added-field ion interaction         43.910902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13467E-04    rms(broyden)= 0.13467E-04
  rms(prec ) = 0.18059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4194
 24.7933 10.9928  7.0293  5.4655  5.0689  5.0689  2.6656  2.6656  2.1161  2.1161
  2.0855  1.7856  1.7856  0.0168  1.7275  1.7275  0.1692  1.4933  1.4933  1.3480
  1.3480  1.1744  1.1744  0.4314  0.4314  1.1545  1.1545  0.6742  0.6742  0.7447
  0.7447  0.9687  0.9687  0.8906  0.8361  0.8361  0.6341  0.6578  0.6578  0.6866
  0.7392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.31904621
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.79469997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69786204
  PAW double counting   =     28822.05119711   -28888.50697189
  entropy T*S    EENTRO =        -0.01746058
  eigenvalues    EBANDS =     -3844.75541841
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81753370 eV

  energy without entropy =     -632.80007312  energy(sigma->0) =     -632.80880341


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.5471: real time      1.5638
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    153.2833: real time    154.6638
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6425: real time      6.6898
    MIXING:  cpu time      0.1934: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time    161.6766: real time    163.1221

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.4730318E-05  (-0.1396280E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996177      0.000000     -1.885567 electrons x Angstroem
 Tr[quadrupol]     -3321.367098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161142 eV
 added-field ion interaction         43.913985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11226E-04    rms(broyden)= 0.11226E-04
  rms(prec ) = 0.14300E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4816
 26.3554 11.4397  8.3051  5.4844  5.2111  5.2111  2.8134  2.8134  2.1525  2.1525
  1.9253  1.7821  1.7821  1.7489  1.7489  0.0082  0.1683  1.6349  1.4594  1.4594
  1.2035  1.2035  1.2187  1.2187  1.2058  0.4834  0.4834  1.0413  0.6430  0.6430
  0.9421  0.9421  0.7910  0.7910  0.7745  0.7745  0.6463  0.6463  0.6662  0.6933
  0.7994  0.7601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32210650
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.77054442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69785758
  PAW double counting   =     28822.05109196   -28888.50686991
  entropy T*S    EENTRO =        -0.01746046
  eigenvalues    EBANDS =     -3844.78263146
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81753843 eV

  energy without entropy =     -632.80007798  energy(sigma->0) =     -632.80880820


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.2963: real time      1.3041
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    151.8978: real time    153.2298
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6460: real time      6.6945
    MIXING:  cpu time      0.1999: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time    160.0684: real time    161.4582

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3649089E-05  (-0.1264307E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996235      0.000000     -1.885675 electrons x Angstroem
 Tr[quadrupol]     -3321.363851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161161 eV
 added-field ion interaction         43.916504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85036E-05    rms(broyden)= 0.85035E-05
  rms(prec ) = 0.11110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4855
 26.9975 11.6289  8.5455  5.5714  4.8595  4.8595  3.2155  3.2155  2.1434  2.1434
  1.8039  1.8039  1.9110  1.9110  1.9322  0.0109  0.1375  1.6373  1.4704  1.4704
  1.2731  1.2731  1.1179  1.1179  0.4480  0.4480  1.0822  1.0822  1.1250  0.6757
  0.6757  1.0095  0.8051  0.8051  0.6418  0.6418  0.6257  0.9026  0.8225  0.8225
  0.7026  0.7464  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32460733
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.75426052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69785580
  PAW double counting   =     28822.05110725   -28888.50688521
  entropy T*S    EENTRO =        -0.01746035
  eigenvalues    EBANDS =     -3844.80141815
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81754208 eV

  energy without entropy =     -632.80008174  energy(sigma->0) =     -632.80881191


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.3021: real time      1.3109
    SETDIJ:  cpu time      0.0285: real time      0.0287
     EDDAV:  cpu time    148.0879: real time    149.3900
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.7011: real time      6.7497
    MIXING:  cpu time      0.2116: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time    156.3322: real time    157.6933

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.2446093E-05  (-0.8115117E-09)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996272      0.000000     -1.885746 electrons x Angstroem
 Tr[quadrupol]     -3321.360752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161173 eV
 added-field ion interaction         43.918166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64754E-05    rms(broyden)= 0.64753E-05
  rms(prec ) = 0.87322E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6029
 30.1274 12.1346  9.2704  5.5735  5.4055  5.4055  3.9835  2.9027  2.1551  2.1551
  2.0733  1.9872  1.9872  0.0121  1.7818  1.7818  1.6287  1.6287  1.5853  0.1634
  1.3505  1.3505  1.1585  1.1585  1.1462  1.1462  1.1395  0.4614  0.4614  0.9699
  0.9699  0.6755  0.6755  0.9137  0.8399  0.8399  0.7204  0.7204  0.6099  0.6358
  0.6358  0.7077  0.7486  0.7486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32625712
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.74210202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69784781
  PAW double counting   =     28822.05187174   -28888.50764686
  entropy T*S    EENTRO =        -0.01746025
  eigenvalues    EBANDS =     -3844.81522384
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81754453 eV

  energy without entropy =     -632.80008428  energy(sigma->0) =     -632.80881440


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.3060: real time      1.3144
    SETDIJ:  cpu time      0.0341: real time      0.0341
     EDDAV:  cpu time    149.0423: real time    150.3695
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5915: real time      6.6512
    MIXING:  cpu time      0.1896: real time      0.1906
    --------------------------------------------
      LOOP:  cpu time    157.1643: real time    158.5607

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.1614095E-05  (-0.7437672E-09)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996297      0.000000     -1.885793 electrons x Angstroem
 Tr[quadrupol]     -3321.357267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161181 eV
 added-field ion interaction         43.919258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73455E-05    rms(broyden)= 0.73454E-05
  rms(prec ) = 0.99974E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6873
 29.8219 12.6245  9.1665  5.3977  5.3977  5.1579  2.5182  2.5182  2.5713  2.0819
  1.8916  1.8916  0.0149  1.8279  1.6497  1.6497  1.5480  0.1818  1.3451  1.3451
  1.1978  1.1978  1.2745  0.4145  0.4145  0.9739  0.9739  1.0743  1.0743  0.7232
  0.7232  0.5990  0.5990  0.8249  0.8249  0.8686  0.8686  0.6850  0.7505  0.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32734107
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.72711976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69784178
  PAW double counting   =     28822.05134324   -28888.50711840
  entropy T*S    EENTRO =        -0.01746036
  eigenvalues    EBANDS =     -3844.83128549
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81754614 eV

  energy without entropy =     -632.80008578  energy(sigma->0) =     -632.80881596


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.3035: real time      1.3144
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    156.2937: real time    157.6892
       DOS:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time    157.6245: real time    159.0311

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) :-0.7406707E-06  (-0.4154566E-09)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996309      0.000000     -1.885816 electrons x Angstroem
 Tr[quadrupol]     -3321.356674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161185 eV
 added-field ion interaction         43.919785 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32786480
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.72359609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69783783
  PAW double counting   =     28822.05165263   -28888.50742672
  entropy T*S    EENTRO =        -0.01746063
  eigenvalues    EBANDS =     -3844.83533047
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.81754688 eV

  energy without entropy =     -632.80008626  energy(sigma->0) =     -632.80881657


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.6613       2 -62.5750       3 -61.5683       4 -57.2665       5 -60.1304
       6 -57.7412       7 -58.4597       8 -58.2218       9 -58.9370      10 -57.5117
      11 -61.8039      12 -58.6978      13 -59.4144      14 -60.6091      15 -61.3335
      16 -59.1758      17 -59.8921      18 -59.6532      19 -60.3694      20 -61.0803
      21 -56.8084      22 -57.9803      23 -56.1787      24 -56.1581      25 -62.9166
      26 -57.0035      27 -56.1733      28 -60.8478      29 -56.0386      30 -56.6190
      31 -61.9819      32 -62.6801      33 -39.8978      34 -46.8798      35 -42.6075
      36 -43.3239      37 -47.0379      38 -39.7242      39 -43.0852      40 -43.8018
      41 -45.2571      42 -44.5191      43 -46.7988      44 -45.8420      45 -42.8465
      46 -46.6243      47 -40.9215      48 -45.4781      49 -40.1460      50 -40.7058
      51 -41.4182      52 -44.0395      53 -43.5628      54 -41.1768      55 -41.8906
      56 -40.5021      57 -44.7574      58 -39.8659      59 -41.6512      60 -42.3691
      61 -45.7134      62 -44.9845      63 -42.1309      64 -44.2792      65 -75.5763
      66 -74.9130      67 -75.3861      68 -76.1317      69 -76.0318      70 -75.1518
      71 -74.4315      72 -72.5207      73 -73.9529      74 -69.7851      75 -69.7489
      76 -69.7987      77 -69.6445      78 -70.3966      79 -70.2037      80 -70.8498
      81 -70.5890      82 -71.3252      83 -71.0956      84 -71.8055      85 -71.5639
      86 -72.2815      87 -72.0435      88 -72.7595      89 -76.1817      90 -73.2369
      91 -72.9981      92 -73.7142      93 -73.4759      94 -74.1927      95 -74.6650
      96 -76.3861
 
 
 
 E-fermi :  -4.2845     XC(G=0):  -3.3250     alpha+bet : -2.0722

 Fermi energy:        -4.2844503415

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5636      2.00000
      2     -25.4016      2.00000
      3     -25.3111      2.00000
      4     -25.1563      2.00000
      5     -24.7253      2.00000
      6     -24.5273      2.00000
      7     -24.2951      2.00000
      8     -24.0545      2.00000
      9     -23.8075      2.00000
     10     -23.5733      2.00000
     11     -23.3346      2.00000
     12     -23.0949      2.00000
     13     -22.8562      2.00000
     14     -22.6178      2.00000
     15     -22.3789      2.00000
     16     -22.1400      2.00000
     17     -21.9015      2.00000
     18     -21.6627      2.00000
     19     -21.4235      2.00000
     20     -21.1853      2.00000
     21     -20.9474      2.00000
     22     -20.7062      2.00000
     23     -20.4670      2.00000
     24     -20.2368      2.00000
     25     -19.9924      2.00000
     26     -19.7309      2.00000
     27     -19.5317      2.00000
     28     -19.3395      2.00000
     29     -18.9301      2.00000
     30     -18.8848      2.00000
     31     -18.8214      2.00000
     32     -18.7340      2.00000
     33     -17.2742      2.00000
     34     -17.1227      2.00000
     35     -17.0341      2.00000
     36     -16.8939      2.00000
     37     -16.3530      2.00000
     38     -16.2100      2.00000
     39     -15.9768      2.00000
     40     -15.7494      2.00000
     41     -15.4783      2.00000
     42     -15.2527      2.00000
     43     -15.0145      2.00000
     44     -14.7751      2.00000
     45     -14.5345      2.00000
     46     -14.2971      2.00000
     47     -14.0581      2.00000
     48     -13.8192      2.00000
     49     -13.5806      2.00000
     50     -13.3418      2.00000
     51     -13.1028      2.00000
     52     -12.8645      2.00000
     53     -12.6263      2.00000
     54     -12.3855      2.00000
     55     -12.1467      2.00000
     56     -12.0268      2.00000
     57     -11.9487      2.00000
     58     -11.9149      2.00000
     59     -11.7682      2.00000
     60     -11.7609      2.00000
     61     -11.6696      2.00000
     62     -11.5892      2.00000
     63     -11.5341      2.00000
     64     -11.4137      2.00000
     65     -11.4094      2.00000
     66     -11.3633      2.00000
     67     -11.3311      2.00000
     68     -11.2495      2.00000
     69     -11.2047      2.00000
     70     -11.0901      2.00000
     71     -11.0318      2.00000
     72     -11.0047      2.00000
     73     -11.0034      2.00000
     74     -10.9089      2.00000
     75     -10.7509      2.00000
     76     -10.6742      2.00000
     77     -10.6701      2.00000
     78     -10.5954      2.00000
     79     -10.4838      2.00000
     80     -10.4511      2.00000
     81     -10.4313      2.00000
     82     -10.3623      2.00000
     83     -10.3281      2.00000
     84     -10.2613      2.00000
     85     -10.2088      2.00000
     86     -10.1987      2.00000
     87     -10.1792      2.00000
     88     -10.0171      2.00000
     89      -9.9635      2.00000
     90      -9.9467      2.00000
     91      -9.7753      2.00000
     92      -9.7222      2.00000
     93      -9.7082      2.00000
     94      -9.5362      2.00000
     95      -9.4855      2.00000
     96      -9.4689      2.00000
     97      -9.2986      2.00000
     98      -9.2464      2.00000
     99      -9.2295      2.00000
    100      -9.0593      2.00000
    101      -9.0070      2.00000
    102      -8.9912      2.00000
    103      -8.8204      2.00000
    104      -8.7684      2.00000
    105      -8.7523      2.00000
    106      -8.5818      2.00000
    107      -8.5298      2.00000
    108      -8.5137      2.00000
    109      -8.3430      2.00000
    110      -8.2909      2.00000
    111      -8.2750      2.00000
    112      -8.1042      2.00000
    113      -8.0521      2.00000
    114      -8.0355      2.00000
    115      -7.8655      2.00000
    116      -7.8135      2.00000
    117      -7.7970      2.00000
    118      -7.6267      2.00000
    119      -7.5747      2.00000
    120      -7.5606      2.00000
    121      -7.3879      2.00000
    122      -7.3357      2.00000
    123      -7.3189      2.00000
    124      -7.1496      2.00000
    125      -7.0974      2.00000
    126      -7.0747      2.00000
    127      -6.9106      2.00000
    128      -6.8590      2.00000
    129      -6.8445      2.00000
    130      -6.6706      2.00000
    131      -6.6212      2.00000
    132      -6.6165      2.00000
    133      -6.4336      2.00000
    134      -6.3800      2.00000
    135      -6.3337      2.00000
    136      -6.1973      2.00000
    137      -6.1463      2.00000
    138      -6.0713      2.00000
    139      -5.9504      2.00000
    140      -5.9020      2.00000
    141      -5.8977      2.00000
    142      -5.7081      2.00000
    143      -5.6921      2.00000
    144      -5.6480      2.00000
    145      -5.4931      2.00000
    146      -5.4372      2.00000
    147      -5.2424      2.00000
    148      -5.2158      2.00000
    149      -5.0912      2.00000
    150      -4.8977      2.00000
    151      -4.8945      2.00000
    152      -4.8224      2.00000
    153      -4.7679      2.00000
    154      -4.7277      2.00000
    155      -4.5370      2.00000
    156      -4.4605      2.00000
    157      -4.4276      2.00000
    158      -4.4045      2.00000
    159      -4.3100      1.92945
    160      -4.3015      1.77093
    161      -4.2927      1.44198
    162      -4.1277      0.00000
    163      -3.7879      0.00000
    164      -3.6073      0.00000
    165      -3.3923      0.00000
    166      -3.3012      0.00000
    167      -3.2986      0.00000
    168      -3.2131      0.00000
    169      -2.9745      0.00000
    170      -2.8374      0.00000
    171      -2.7875      0.00000
    172      -2.6664      0.00000
    173      -2.5575      0.00000
    174      -2.5542      0.00000
    175      -2.5049      0.00000
    176      -2.3212      0.00000
    177      -2.2799      0.00000
    178      -2.1838      0.00000
    179      -2.0773      0.00000
    180      -2.0600      0.00000
    181      -2.0400      0.00000
    182      -1.8200      0.00000
    183      -1.7884      0.00000
    184      -1.7547      0.00000
    185      -1.5617      0.00000
    186      -1.5425      0.00000
    187      -1.4008      0.00000
    188      -1.3152      0.00000
    189      -1.3023      0.00000
    190      -1.2235      0.00000
    191      -1.0787      0.00000
    192      -1.0670      0.00000
    193      -1.0512      0.00000
    194      -0.9104      0.00000
    195      -0.8417      0.00000
    196      -0.8395      0.00000
    197      -0.8229      0.00000
    198      -0.6144      0.00000
    199      -0.5986      0.00000
    200      -0.5824      0.00000
    201      -0.5506      0.00000
    202      -0.3769      0.00000
    203      -0.3595      0.00000
    204      -0.3428      0.00000
    205      -0.2470      0.00000
    206      -0.1210      0.00000
    207      -0.1079      0.00000
    208      -0.0790      0.00000
    209      -0.0365      0.00000
    210       0.1178      0.00000
    211       0.1316      0.00000
    212       0.3572      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5631      2.00000
      2     -25.4028      2.00000
      3     -25.3104      2.00000
      4     -25.1563      2.00000
      5     -24.7252      2.00000
      6     -24.5273      2.00000
      7     -24.2951      2.00000
      8     -24.0544      2.00000
      9     -23.8075      2.00000
     10     -23.5734      2.00000
     11     -23.3346      2.00000
     12     -23.0949      2.00000
     13     -22.8562      2.00000
     14     -22.6178      2.00000
     15     -22.3789      2.00000
     16     -22.1400      2.00000
     17     -21.9015      2.00000
     18     -21.6627      2.00000
     19     -21.4235      2.00000
     20     -21.1853      2.00000
     21     -20.9474      2.00000
     22     -20.7061      2.00000
     23     -20.4670      2.00000
     24     -20.2368      2.00000
     25     -19.9924      2.00000
     26     -19.7309      2.00000
     27     -19.5317      2.00000
     28     -19.3395      2.00000
     29     -18.9287      2.00000
     30     -18.8870      2.00000
     31     -18.8209      2.00000
     32     -18.7337      2.00000
     33     -17.2742      2.00000
     34     -17.1231      2.00000
     35     -17.0337      2.00000
     36     -16.8938      2.00000
     37     -16.3532      2.00000
     38     -16.2100      2.00000
     39     -15.9768      2.00000
     40     -15.7494      2.00000
     41     -15.4783      2.00000
     42     -15.2527      2.00000
     43     -15.0144      2.00000
     44     -14.7751      2.00000
     45     -14.5345      2.00000
     46     -14.2971      2.00000
     47     -14.0581      2.00000
     48     -13.8192      2.00000
     49     -13.5806      2.00000
     50     -13.3418      2.00000
     51     -13.1027      2.00000
     52     -12.8645      2.00000
     53     -12.6263      2.00000
     54     -12.3854      2.00000
     55     -12.1467      2.00000
     56     -12.0286      2.00000
     57     -11.9413      2.00000
     58     -11.9149      2.00000
     59     -11.7599      2.00000
     60     -11.7545      2.00000
     61     -11.6696      2.00000
     62     -11.5940      2.00000
     63     -11.5459      2.00000
     64     -11.4421      2.00000
     65     -11.4137      2.00000
     66     -11.3962      2.00000
     67     -11.2604      2.00000
     68     -11.2531      2.00000
     69     -11.2047      2.00000
     70     -11.0932      2.00000
     71     -11.0366      2.00000
     72     -11.0047      2.00000
     73     -10.9998      2.00000
     74     -10.9080      2.00000
     75     -10.7495      2.00000
     76     -10.6772      2.00000
     77     -10.6693      2.00000
     78     -10.5953      2.00000
     79     -10.4894      2.00000
     80     -10.4475      2.00000
     81     -10.4319      2.00000
     82     -10.3627      2.00000
     83     -10.3278      2.00000
     84     -10.2578      2.00000
     85     -10.2098      2.00000
     86     -10.1985      2.00000
     87     -10.1795      2.00000
     88     -10.0169      2.00000
     89      -9.9633      2.00000
     90      -9.9469      2.00000
     91      -9.7756      2.00000
     92      -9.7221      2.00000
     93      -9.7084      2.00000
     94      -9.5364      2.00000
     95      -9.4851      2.00000
     96      -9.4691      2.00000
     97      -9.2983      2.00000
     98      -9.2464      2.00000
     99      -9.2297      2.00000
    100      -9.0593      2.00000
    101      -9.0069      2.00000
    102      -8.9914      2.00000
    103      -8.8204      2.00000
    104      -8.7683      2.00000
    105      -8.7525      2.00000
    106      -8.5817      2.00000
    107      -8.5297      2.00000
    108      -8.5139      2.00000
    109      -8.3429      2.00000
    110      -8.2908      2.00000
    111      -8.2752      2.00000
    112      -8.1042      2.00000
    113      -8.0520      2.00000
    114      -8.0358      2.00000
    115      -7.8655      2.00000
    116      -7.8134      2.00000
    117      -7.7972      2.00000
    118      -7.6266      2.00000
    119      -7.5746      2.00000
    120      -7.5608      2.00000
    121      -7.3879      2.00000
    122      -7.3356      2.00000
    123      -7.3191      2.00000
    124      -7.1495      2.00000
    125      -7.0972      2.00000
    126      -7.0749      2.00000
    127      -6.9105      2.00000
    128      -6.8588      2.00000
    129      -6.8447      2.00000
    130      -6.6707      2.00000
    131      -6.6211      2.00000
    132      -6.6168      2.00000
    133      -6.4337      2.00000
    134      -6.3798      2.00000
    135      -6.3338      2.00000
    136      -6.1965      2.00000
    137      -6.1458      2.00000
    138      -6.0714      2.00000
    139      -5.9504      2.00000
    140      -5.9024      2.00000
    141      -5.8976      2.00000
    142      -5.7109      2.00000
    143      -5.6929      2.00000
    144      -5.6489      2.00000
    145      -5.4901      2.00000
    146      -5.4336      2.00000
    147      -5.2412      2.00000
    148      -5.2159      2.00000
    149      -5.0984      2.00000
    150      -4.8998      2.00000
    151      -4.8920      2.00000
    152      -4.8227      2.00000
    153      -4.7585      2.00000
    154      -4.7491      2.00000
    155      -4.5053      2.00000
    156      -4.4606      2.00000
    157      -4.4271      2.00000
    158      -4.4052      2.00000
    159      -4.3481      1.99999
    160      -4.3236      1.99436
    161      -4.3049      1.85245
    162      -4.0632      0.00000
    163      -3.8047      0.00000
    164      -3.5961      0.00000
    165      -3.4480      0.00000
    166      -3.3347      0.00000
    167      -3.1942      0.00000
    168      -3.1909      0.00000
    169      -2.9759      0.00000
    170      -2.9014      0.00000
    171      -2.7496      0.00000
    172      -2.7056      0.00000
    173      -2.5811      0.00000
    174      -2.5546      0.00000
    175      -2.5053      0.00000
    176      -2.2822      0.00000
    177      -2.2698      0.00000
    178      -2.2214      0.00000
    179      -2.0567      0.00000
    180      -2.0323      0.00000
    181      -1.9399      0.00000
    182      -1.8203      0.00000
    183      -1.7868      0.00000
    184      -1.7126      0.00000
    185      -1.6419      0.00000
    186      -1.5614      0.00000
    187      -1.5393      0.00000
    188      -1.4786      0.00000
    189      -1.3148      0.00000
    190      -1.2983      0.00000
    191      -1.2249      0.00000
    192      -1.0784      0.00000
    193      -1.0595      0.00000
    194      -1.0372      0.00000
    195      -0.8396      0.00000
    196      -0.8187      0.00000
    197      -0.7273      0.00000
    198      -0.5986      0.00000
    199      -0.5798      0.00000
    200      -0.5520      0.00000
    201      -0.3745      0.00000
    202      -0.3595      0.00000
    203      -0.3399      0.00000
    204      -0.2042      0.00000
    205      -0.1211      0.00000
    206      -0.1189      0.00000
    207      -0.1014      0.00000
    208      -0.0182      0.00000
    209       0.1178      0.00000
    210       0.1294      0.00000
    211       0.1387      0.00000
    212       0.3567      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.5624      2.00000
      2     -25.4047      2.00000
      3     -25.3093      2.00000
      4     -25.1563      2.00000
      5     -24.7251      2.00000
      6     -24.5275      2.00000
      7     -24.2950      2.00000
      8     -24.0544      2.00000
      9     -23.8075      2.00000
     10     -23.5734      2.00000
     11     -23.3346      2.00000
     12     -23.0949      2.00000
     13     -22.8562      2.00000
     14     -22.6178      2.00000
     15     -22.3789      2.00000
     16     -22.1400      2.00000
     17     -21.9015      2.00000
     18     -21.6627      2.00000
     19     -21.4235      2.00000
     20     -21.1853      2.00000
     21     -20.9474      2.00000
     22     -20.7061      2.00000
     23     -20.4670      2.00000
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     25     -19.9924      2.00000
     26     -19.7309      2.00000
     27     -19.5318      2.00000
     28     -19.3394      2.00000
     29     -18.9261      2.00000
     30     -18.8910      2.00000
     31     -18.8201      2.00000
     32     -18.7331      2.00000
     33     -17.2743      2.00000
     34     -17.1237      2.00000
     35     -17.0330      2.00000
     36     -16.8938      2.00000
     37     -16.3534      2.00000
     38     -16.2100      2.00000
     39     -15.9768      2.00000
     40     -15.7494      2.00000
     41     -15.4783      2.00000
     42     -15.2527      2.00000
     43     -15.0144      2.00000
     44     -14.7751      2.00000
     45     -14.5345      2.00000
     46     -14.2970      2.00000
     47     -14.0581      2.00000
     48     -13.8192      2.00000
     49     -13.5805      2.00000
     50     -13.3418      2.00000
     51     -13.1027      2.00000
     52     -12.8645      2.00000
     53     -12.6263      2.00000
     54     -12.3854      2.00000
     55     -12.1467      2.00000
     56     -12.0304      2.00000
     57     -11.9303      2.00000
     58     -11.9149      2.00000
     59     -11.7582      2.00000
     60     -11.7260      2.00000
     61     -11.6695      2.00000
     62     -11.6041      2.00000
     63     -11.5587      2.00000
     64     -11.5143      2.00000
     65     -11.4136      2.00000
     66     -11.3789      2.00000
     67     -11.2588      2.00000
     68     -11.2048      2.00000
     69     -11.2047      2.00000
     70     -11.0977      2.00000
     71     -11.0481      2.00000
     72     -11.0046      2.00000
     73     -10.9947      2.00000
     74     -10.9064      2.00000
     75     -10.7465      2.00000
     76     -10.6805      2.00000
     77     -10.6694      2.00000
     78     -10.5952      2.00000
     79     -10.4986      2.00000
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     86     -10.1982      2.00000
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     88     -10.0167      2.00000
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     91      -9.7760      2.00000
     92      -9.7220      2.00000
     93      -9.7088      2.00000
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    110      -8.2906      2.00000
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    118      -7.6265      2.00000
    119      -7.5744      2.00000
    120      -7.5611      2.00000
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    122      -7.3355      2.00000
    123      -7.3195      2.00000
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    127      -6.9102      2.00000
    128      -6.8586      2.00000
    129      -6.8448      2.00000
    130      -6.6709      2.00000
    131      -6.6211      2.00000
    132      -6.6172      2.00000
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    140      -5.9030      2.00000
    141      -5.8973      2.00000
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    144      -5.6503      2.00000
    145      -5.4854      2.00000
    146      -5.4278      2.00000
    147      -5.2392      2.00000
    148      -5.2159      2.00000
    149      -5.1095      2.00000
    150      -4.9057      2.00000
    151      -4.8866      2.00000
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    154      -4.7455      2.00000
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    158      -4.4085      2.00000
    159      -4.4067      2.00000
    160      -4.3575      2.00000
    161      -4.3105      1.93455
    162      -3.9917      0.00000
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    165      -3.5436      0.00000
    166      -3.3814      0.00000
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    169      -2.9955      0.00000
    170      -2.9782      0.00000
    171      -2.8305      0.00000
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    182      -1.9441      0.00000
    183      -1.8207      0.00000
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    208       0.1177      0.00000
    209       0.1424      0.00000
    210       0.1482      0.00000
    211       0.3567      0.00000
    212       0.3832      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.5572      2.00000
      2     -25.4010      2.00000
      3     -25.3082      2.00000
      4     -25.1573      2.00000
      5     -24.7223      2.00000
      6     -24.5259      2.00000
      7     -24.2934      2.00000
      8     -24.0529      2.00000
      9     -23.8057      2.00000
     10     -23.5717      2.00000
     11     -23.3330      2.00000
     12     -23.0932      2.00000
     13     -22.8545      2.00000
     14     -22.6161      2.00000
     15     -22.3772      2.00000
     16     -22.1384      2.00000
     17     -21.8998      2.00000
     18     -21.6610      2.00000
     19     -21.4219      2.00000
     20     -21.1837      2.00000
     21     -20.9457      2.00000
     22     -20.7045      2.00000
     23     -20.4653      2.00000
     24     -20.2352      2.00000
     25     -19.9908      2.00000
     26     -19.7288      2.00000
     27     -19.5300      2.00000
     28     -19.3386      2.00000
     29     -18.9233      2.00000
     30     -18.8824      2.00000
     31     -18.8252      2.00000
     32     -18.7367      2.00000
     33     -17.2712      2.00000
     34     -17.1175      2.00000
     35     -17.0314      2.00000
     36     -16.8922      2.00000
     37     -16.3509      2.00000
     38     -16.2085      2.00000
     39     -15.9750      2.00000
     40     -15.7479      2.00000
     41     -15.4766      2.00000
     42     -15.2512      2.00000
     43     -15.0129      2.00000
     44     -14.7736      2.00000
     45     -14.5329      2.00000
     46     -14.2955      2.00000
     47     -14.0566      2.00000
     48     -13.8176      2.00000
     49     -13.5790      2.00000
     50     -13.3402      2.00000
     51     -13.1012      2.00000
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     53     -12.6247      2.00000
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     55     -12.1451      2.00000
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     57     -11.9621      2.00000
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     59     -11.8588      2.00000
     60     -11.7208      2.00000
     61     -11.6680      2.00000
     62     -11.6303      2.00000
     63     -11.5686      2.00000
     64     -11.5289      2.00000
     65     -11.4202      2.00000
     66     -11.4121      2.00000
     67     -11.2414      2.00000
     68     -11.2032      2.00000
     69     -11.2031      2.00000
     70     -11.0949      2.00000
     71     -11.0533      2.00000
     72     -11.0408      2.00000
     73     -11.0031      2.00000
     74     -10.9001      2.00000
     75     -10.7707      2.00000
     76     -10.7331      2.00000
     77     -10.6480      2.00000
     78     -10.5938      2.00000
     79     -10.5088      2.00000
     80     -10.4903      2.00000
     81     -10.4108      2.00000
     82     -10.3588      2.00000
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     85     -10.2432      2.00000
     86     -10.1971      2.00000
     87     -10.1610      2.00000
     88     -10.0287      2.00000
     89     -10.0079      2.00000
     90      -9.9247      2.00000
     91      -9.7884      2.00000
     92      -9.7673      2.00000
     93      -9.6855      2.00000
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     95      -9.5279      2.00000
     96      -9.4466      2.00000
     97      -9.3093      2.00000
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     99      -9.2074      2.00000
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    160      -4.2986      1.68212
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    208       0.0285      0.00000
    209       0.1219      0.00000
    210       0.1768      0.00000
    211       0.1912      0.00000
    212       0.2680      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.5569      2.00000
      2     -25.4017      2.00000
      3     -25.3079      2.00000
      4     -25.1573      2.00000
      5     -24.7223      2.00000
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      7     -24.2933      2.00000
      8     -24.0529      2.00000
      9     -23.8057      2.00000
     10     -23.5717      2.00000
     11     -23.3330      2.00000
     12     -23.0932      2.00000
     13     -22.8545      2.00000
     14     -22.6161      2.00000
     15     -22.3772      2.00000
     16     -22.1384      2.00000
     17     -21.8998      2.00000
     18     -21.6610      2.00000
     19     -21.4219      2.00000
     20     -21.1837      2.00000
     21     -20.9457      2.00000
     22     -20.7045      2.00000
     23     -20.4653      2.00000
     24     -20.2352      2.00000
     25     -19.9908      2.00000
     26     -19.7288      2.00000
     27     -19.5300      2.00000
     28     -19.3386      2.00000
     29     -18.9224      2.00000
     30     -18.8837      2.00000
     31     -18.8251      2.00000
     32     -18.7363      2.00000
     33     -17.2713      2.00000
     34     -17.1183      2.00000
     35     -17.0306      2.00000
     36     -16.8921      2.00000
     37     -16.3510      2.00000
     38     -16.2085      2.00000
     39     -15.9749      2.00000
     40     -15.7479      2.00000
     41     -15.4766      2.00000
     42     -15.2512      2.00000
     43     -15.0129      2.00000
     44     -14.7736      2.00000
     45     -14.5329      2.00000
     46     -14.2955      2.00000
     47     -14.0566      2.00000
     48     -13.8176      2.00000
     49     -13.5790      2.00000
     50     -13.3402      2.00000
     51     -13.1012      2.00000
     52     -12.8629      2.00000
     53     -12.6247      2.00000
     54     -12.3839      2.00000
     55     -12.1451      2.00000
     56     -12.0439      2.00000
     57     -11.9571      2.00000
     58     -11.9133      2.00000
     59     -11.8466      2.00000
     60     -11.7379      2.00000
     61     -11.6680      2.00000
     62     -11.6640      2.00000
     63     -11.5890      2.00000
     64     -11.4865      2.00000
     65     -11.4121      2.00000
     66     -11.4015      2.00000
     67     -11.2615      2.00000
     68     -11.2118      2.00000
     69     -11.2031      2.00000
     70     -11.0889      2.00000
     71     -11.0571      2.00000
     72     -11.0256      2.00000
     73     -11.0031      2.00000
     74     -10.9016      2.00000
     75     -10.7772      2.00000
     76     -10.7268      2.00000
     77     -10.6527      2.00000
     78     -10.5937      2.00000
     79     -10.5125      2.00000
     80     -10.4793      2.00000
     81     -10.4139      2.00000
     82     -10.3590      2.00000
     83     -10.3284      2.00000
     84     -10.2731      2.00000
     85     -10.2348      2.00000
     86     -10.1971      2.00000
     87     -10.1615      2.00000
     88     -10.0368      2.00000
     89      -9.9980      2.00000
     90      -9.9267      2.00000
     91      -9.7958      2.00000
     92      -9.7575      2.00000
     93      -9.6875      2.00000
     94      -9.5555      2.00000
     95      -9.5182      2.00000
     96      -9.4485      2.00000
     97      -9.3174      2.00000
     98      -9.2794      2.00000
     99      -9.2092      2.00000
    100      -9.0787      2.00000
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    159      -4.3285      1.99817
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    175      -2.3823      0.00000
    176      -2.2597      0.00000
    177      -2.2217      0.00000
    178      -2.1505      0.00000
    179      -2.0017      0.00000
    180      -1.9538      0.00000
    181      -1.9115      0.00000
    182      -1.7349      0.00000
    183      -1.7021      0.00000
    184      -1.6616      0.00000
    185      -1.5501      0.00000
    186      -1.4823      0.00000
    187      -1.4279      0.00000
    188      -1.4132      0.00000
    189      -1.2446      0.00000
    190      -1.2263      0.00000
    191      -1.1803      0.00000
    192      -1.0052      0.00000
    193      -0.9937      0.00000
    194      -0.9417      0.00000
    195      -0.7898      0.00000
    196      -0.7637      0.00000
    197      -0.7007      0.00000
    198      -0.5254      0.00000
    199      -0.4900      0.00000
    200      -0.4619      0.00000
    201      -0.3249      0.00000
    202      -0.2849      0.00000
    203      -0.2414      0.00000
    204      -0.2219      0.00000
    205      -0.0471      0.00000
    206       0.0037      0.00000
    207       0.0203      0.00000
    208       0.1257      0.00000
    209       0.1909      0.00000
    210       0.1946      0.00000
    211       0.2545      0.00000
    212       0.3431      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5564      2.00000
      2     -25.4028      2.00000
      3     -25.3073      2.00000
      4     -25.1573      2.00000
      5     -24.7223      2.00000
      6     -24.5260      2.00000
      7     -24.2933      2.00000
      8     -24.0529      2.00000
      9     -23.8057      2.00000
     10     -23.5717      2.00000
     11     -23.3330      2.00000
     12     -23.0932      2.00000
     13     -22.8545      2.00000
     14     -22.6161      2.00000
     15     -22.3772      2.00000
     16     -22.1384      2.00000
     17     -21.8998      2.00000
     18     -21.6610      2.00000
     19     -21.4219      2.00000
     20     -21.1837      2.00000
     21     -20.9457      2.00000
     22     -20.7045      2.00000
     23     -20.4653      2.00000
     24     -20.2352      2.00000
     25     -19.9908      2.00000
     26     -19.7288      2.00000
     27     -19.5301      2.00000
     28     -19.3386      2.00000
     29     -18.9207      2.00000
     30     -18.8860      2.00000
     31     -18.8250      2.00000
     32     -18.7358      2.00000
     33     -17.2714      2.00000
     34     -17.1196      2.00000
     35     -17.0292      2.00000
     36     -16.8920      2.00000
     37     -16.3512      2.00000
     38     -16.2086      2.00000
     39     -15.9749      2.00000
     40     -15.7479      2.00000
     41     -15.4767      2.00000
     42     -15.2512      2.00000
     43     -15.0128      2.00000
     44     -14.7735      2.00000
     45     -14.5329      2.00000
     46     -14.2955      2.00000
     47     -14.0566      2.00000
     48     -13.8176      2.00000
     49     -13.5790      2.00000
     50     -13.3402      2.00000
     51     -13.1012      2.00000
     52     -12.8629      2.00000
     53     -12.6247      2.00000
     54     -12.3839      2.00000
     55     -12.1451      2.00000
     56     -12.0266      2.00000
     57     -11.9496      2.00000
     58     -11.9134      2.00000
     59     -11.8180      2.00000
     60     -11.7687      2.00000
     61     -11.7139      2.00000
     62     -11.6680      2.00000
     63     -11.6062      2.00000
     64     -11.4401      2.00000
     65     -11.4121      2.00000
     66     -11.3609      2.00000
     67     -11.3024      2.00000
     68     -11.2315      2.00000
     69     -11.2031      2.00000
     70     -11.0800      2.00000
     71     -11.0644      2.00000
     72     -11.0031      2.00000
     73     -11.0004      2.00000
     74     -10.9042      2.00000
     75     -10.7870      2.00000
     76     -10.7177      2.00000
     77     -10.6586      2.00000
     78     -10.5934      2.00000
     79     -10.5199      2.00000
     80     -10.4634      2.00000
     81     -10.4147      2.00000
     82     -10.3594      2.00000
     83     -10.3281      2.00000
     84     -10.2898      2.00000
     85     -10.2231      2.00000
     86     -10.1971      2.00000
     87     -10.1613      2.00000
     88     -10.0497      2.00000
     89      -9.9836      2.00000
     90      -9.9283      2.00000
     91      -9.8080      2.00000
     92      -9.7431      2.00000
     93      -9.6890      2.00000
     94      -9.5685      2.00000
     95      -9.5039      2.00000
     96      -9.4499      2.00000
     97      -9.3307      2.00000
     98      -9.2654      2.00000
     99      -9.2104      2.00000
    100      -9.0916      2.00000
    101      -9.0266      2.00000
    102      -8.9721      2.00000
    103      -8.8526      2.00000
    104      -8.7877      2.00000
    105      -8.7332      2.00000
    106      -8.6140      2.00000
    107      -8.5490      2.00000
    108      -8.4945      2.00000
    109      -8.3753      2.00000
    110      -8.3103      2.00000
    111      -8.2559      2.00000
    112      -8.1364      2.00000
    113      -8.0713      2.00000
    114      -8.0166      2.00000
    115      -7.8978      2.00000
    116      -7.8327      2.00000
    117      -7.7780      2.00000
    118      -7.6592      2.00000
    119      -7.5944      2.00000
    120      -7.5408      2.00000
    121      -7.4200      2.00000
    122      -7.3549      2.00000
    123      -7.3003      2.00000
    124      -7.1810      2.00000
    125      -7.1153      2.00000
    126      -7.0574      2.00000
    127      -6.9434      2.00000
    128      -6.8785      2.00000
    129      -6.8241      2.00000
    130      -6.7052      2.00000
    131      -6.6425      2.00000
    132      -6.5948      2.00000
    133      -6.4622      2.00000
    134      -6.3945      2.00000
    135      -6.3235      2.00000
    136      -6.2252      2.00000
    137      -6.1574      2.00000
    138      -6.0599      2.00000
    139      -5.9879      2.00000
    140      -5.9242      2.00000
    141      -5.8709      2.00000
    142      -5.7453      2.00000
    143      -5.6961      2.00000
    144      -5.6471      2.00000
    145      -5.5133      2.00000
    146      -5.4334      2.00000
    147      -5.2698      2.00000
    148      -5.2166      2.00000
    149      -5.0943      2.00000
    150      -4.9731      2.00000
    151      -4.9012      2.00000
    152      -4.8183      2.00000
    153      -4.7638      2.00000
    154      -4.7069      2.00000
    155      -4.4763      2.00000
    156      -4.4538      2.00000
    157      -4.4210      2.00000
    158      -4.4043      2.00000
    159      -4.3186      1.98434
    160      -4.2957      1.57265
    161      -4.2701      0.30891
    162      -4.0264      0.00000
    163      -3.8773      0.00000
    164      -3.6809      0.00000
    165      -3.4499      0.00000
    166      -3.3823      0.00000
    167      -3.2341      0.00000
    168      -3.1217      0.00000
    169      -2.9938      0.00000
    170      -2.8024      0.00000
    171      -2.7038      0.00000
    172      -2.6771      0.00000
    173      -2.4992      0.00000
    174      -2.3891      0.00000
    175      -2.2703      0.00000
    176      -2.2421      0.00000
    177      -2.1327      0.00000
    178      -2.0721      0.00000
    179      -2.0135      0.00000
    180      -1.9575      0.00000
    181      -1.8914      0.00000
    182      -1.8321      0.00000
    183      -1.7503      0.00000
    184      -1.6869      0.00000
    185      -1.6373      0.00000
    186      -1.5277      0.00000
    187      -1.5119      0.00000
    188      -1.4141      0.00000
    189      -1.3858      0.00000
    190      -1.2737      0.00000
    191      -1.1582      0.00000
    192      -1.1466      0.00000
    193      -1.0339      0.00000
    194      -0.9104      0.00000
    195      -0.8358      0.00000
    196      -0.7939      0.00000
    197      -0.6688      0.00000
    198      -0.5780      0.00000
    199      -0.5543      0.00000
    200      -0.4289      0.00000
    201      -0.3171      0.00000
    202      -0.3023      0.00000
    203      -0.1905      0.00000
    204      -0.1077      0.00000
    205      -0.0777      0.00000
    206       0.0292      0.00000
    207       0.0556      0.00000
    208       0.1607      0.00000
    209       0.2251      0.00000
    210       0.2875      0.00000
    211       0.3806      0.00000
    212       0.3998      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.5465      2.00000
      2     -25.4002      2.00000
      3     -25.3034      2.00000
      4     -25.1592      2.00000
      5     -24.7176      2.00000
      6     -24.5237      2.00000
      7     -24.2906      2.00000
      8     -24.0503      2.00000
      9     -23.8028      2.00000
     10     -23.5691      2.00000
     11     -23.3303      2.00000
     12     -23.0905      2.00000
     13     -22.8518      2.00000
     14     -22.6134      2.00000
     15     -22.3745      2.00000
     16     -22.1357      2.00000
     17     -21.8971      2.00000
     18     -21.6583      2.00000
     19     -21.4191      2.00000
     20     -21.1810      2.00000
     21     -20.9431      2.00000
     22     -20.7017      2.00000
     23     -20.4625      2.00000
     24     -20.2326      2.00000
     25     -19.9882      2.00000
     26     -19.7255      2.00000
     27     -19.5272      2.00000
     28     -19.3373      2.00000
     29     -18.9111      2.00000
     30     -18.8762      2.00000
     31     -18.8350      2.00000
     32     -18.7406      2.00000
     33     -17.2665      2.00000
     34     -17.1091      2.00000
     35     -17.0271      2.00000
     36     -16.8895      2.00000
     37     -16.3476      2.00000
     38     -16.2062      2.00000
     39     -15.9720      2.00000
     40     -15.7455      2.00000
     41     -15.4739      2.00000
     42     -15.2486      2.00000
     43     -15.0102      2.00000
     44     -14.7710      2.00000
     45     -14.5303      2.00000
     46     -14.2929      2.00000
     47     -14.0540      2.00000
     48     -13.8150      2.00000
     49     -13.5764      2.00000
     50     -13.3376      2.00000
     51     -13.0986      2.00000
     52     -12.8603      2.00000
     53     -12.6221      2.00000
     54     -12.3813      2.00000
     55     -12.1425      2.00000
     56     -12.0488      2.00000
     57     -12.0037      2.00000
     58     -11.9276      2.00000
     59     -11.9107      2.00000
     60     -11.8885      2.00000
     61     -11.7264      2.00000
     62     -11.6654      2.00000
     63     -11.6034      2.00000
     64     -11.4329      2.00000
     65     -11.4097      2.00000
     66     -11.3756      2.00000
     67     -11.2942      2.00000
     68     -11.2782      2.00000
     69     -11.2003      2.00000
     70     -11.0964      2.00000
     71     -11.0689      2.00000
     72     -11.0435      2.00000
     73     -11.0003      2.00000
     74     -10.9107      2.00000
     75     -10.7995      2.00000
     76     -10.7921      2.00000
     77     -10.6683      2.00000
     78     -10.5916      2.00000
     79     -10.5088      2.00000
     80     -10.4999      2.00000
     81     -10.4304      2.00000
     82     -10.3534      2.00000
     83     -10.3294      2.00000
     84     -10.2816      2.00000
     85     -10.2726      2.00000
     86     -10.1931      2.00000
     87     -10.1693      2.00000
     88     -10.0453      2.00000
     89     -10.0351      2.00000
     90      -9.9381      2.00000
     91      -9.8022      2.00000
     92      -9.7923      2.00000
     93      -9.6991      2.00000
     94      -9.5615      2.00000
     95      -9.5513      2.00000
     96      -9.4598      2.00000
     97      -9.3243      2.00000
     98      -9.3143      2.00000
     99      -9.2200      2.00000
    100      -9.0854      2.00000
    101      -9.0754      2.00000
    102      -8.9820      2.00000
    103      -8.8462      2.00000
    104      -8.8362      2.00000
    105      -8.7430      2.00000
    106      -8.6076      2.00000
    107      -8.5975      2.00000
    108      -8.5043      2.00000
    109      -8.3690      2.00000
    110      -8.3589      2.00000
    111      -8.2656      2.00000
    112      -8.1299      2.00000
    113      -8.1201      2.00000
    114      -8.0265      2.00000
    115      -7.8913      2.00000
    116      -7.8813      2.00000
    117      -7.7877      2.00000
    118      -7.6532      2.00000
    119      -7.6425      2.00000
    120      -7.5506      2.00000
    121      -7.4135      2.00000
    122      -7.4038      2.00000
    123      -7.3103      2.00000
    124      -7.1735      2.00000
    125      -7.1651      2.00000
    126      -7.0673      2.00000
    127      -6.9375      2.00000
    128      -6.9261      2.00000
    129      -6.8331      2.00000
    130      -6.7022      2.00000
    131      -6.6870      2.00000
    132      -6.6057      2.00000
    133      -6.4510      2.00000
    134      -6.4493      2.00000
    135      -6.3366      2.00000
    136      -6.2132      2.00000
    137      -6.2077      2.00000
    138      -6.0688      2.00000
    139      -5.9889      2.00000
    140      -5.9654      2.00000
    141      -5.8740      2.00000
    142      -5.7501      2.00000
    143      -5.7241      2.00000
    144      -5.6706      2.00000
    145      -5.4936      2.00000
    146      -5.4752      2.00000
    147      -5.2812      2.00000
    148      -5.2530      2.00000
    149      -5.1077      2.00000
    150      -4.9915      2.00000
    151      -4.9411      2.00000
    152      -4.8347      2.00000
    153      -4.7281      2.00000
    154      -4.6318      2.00000
    155      -4.5155      2.00000
    156      -4.4700      2.00000
    157      -4.4114      2.00000
    158      -4.3644      2.00000
    159      -4.3120      1.94894
    160      -4.2921      1.41065
    161      -4.2612      0.10012
    162      -4.0186      0.00000
    163      -3.8346      0.00000
    164      -3.6876      0.00000
    165      -3.5381      0.00000
    166      -3.3640      0.00000
    167      -3.1970      0.00000
    168      -3.1538      0.00000
    169      -2.8576      0.00000
    170      -2.7703      0.00000
    171      -2.6866      0.00000
    172      -2.5227      0.00000
    173      -2.4141      0.00000
    174      -2.2741      0.00000
    175      -2.2165      0.00000
    176      -2.0554      0.00000
    177      -2.0213      0.00000
    178      -1.9372      0.00000
    179      -1.7954      0.00000
    180      -1.7831      0.00000
    181      -1.6782      0.00000
    182      -1.6688      0.00000
    183      -1.5711      0.00000
    184      -1.5422      0.00000
    185      -1.4518      0.00000
    186      -1.4063      0.00000
    187      -1.3058      0.00000
    188      -1.1764      0.00000
    189      -1.0694      0.00000
    190      -1.0527      0.00000
    191      -0.9939      0.00000
    192      -0.9347      0.00000
    193      -0.8265      0.00000
    194      -0.6923      0.00000
    195      -0.5891      0.00000
    196      -0.5769      0.00000
    197      -0.4745      0.00000
    198      -0.4401      0.00000
    199      -0.3680      0.00000
    200      -0.3491      0.00000
    201      -0.2190      0.00000
    202      -0.1927      0.00000
    203      -0.1504      0.00000
    204      -0.1100      0.00000
    205      -0.0826      0.00000
    206       0.0262      0.00000
    207       0.1214      0.00000
    208       0.1286      0.00000
    209       0.1527      0.00000
    210       0.2637      0.00000
    211       0.3171      0.00000
    212       0.3699      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.5465      2.00000
      2     -25.4002      2.00000
      3     -25.3034      2.00000
      4     -25.1592      2.00000
      5     -24.7175      2.00000
      6     -24.5237      2.00000
      7     -24.2906      2.00000
      8     -24.0503      2.00000
      9     -23.8028      2.00000
     10     -23.5691      2.00000
     11     -23.3303      2.00000
     12     -23.0905      2.00000
     13     -22.8518      2.00000
     14     -22.6134      2.00000
     15     -22.3745      2.00000
     16     -22.1357      2.00000
     17     -21.8971      2.00000
     18     -21.6583      2.00000
     19     -21.4191      2.00000
     20     -21.1810      2.00000
     21     -20.9431      2.00000
     22     -20.7017      2.00000
     23     -20.4625      2.00000
     24     -20.2326      2.00000
     25     -19.9882      2.00000
     26     -19.7255      2.00000
     27     -19.5272      2.00000
     28     -19.3372      2.00000
     29     -18.9109      2.00000
     30     -18.8763      2.00000
     31     -18.8351      2.00000
     32     -18.7406      2.00000
     33     -17.2667      2.00000
     34     -17.1107      2.00000
     35     -17.0255      2.00000
     36     -16.8892      2.00000
     37     -16.3477      2.00000
     38     -16.2062      2.00000
     39     -15.9719      2.00000
     40     -15.7454      2.00000
     41     -15.4740      2.00000
     42     -15.2486      2.00000
     43     -15.0103      2.00000
     44     -14.7710      2.00000
     45     -14.5303      2.00000
     46     -14.2929      2.00000
     47     -14.0540      2.00000
     48     -13.8151      2.00000
     49     -13.5764      2.00000
     50     -13.3377      2.00000
     51     -13.0986      2.00000
     52     -12.8604      2.00000
     53     -12.6221      2.00000
     54     -12.3813      2.00000
     55     -12.1426      2.00000
     56     -12.0457      2.00000
     57     -12.0027      2.00000
     58     -11.9136      2.00000
     59     -11.9108      2.00000
     60     -11.8786      2.00000
     61     -11.7165      2.00000
     62     -11.6654      2.00000
     63     -11.6026      2.00000
     64     -11.4991      2.00000
     65     -11.4096      2.00000
     66     -11.3894      2.00000
     67     -11.3085      2.00000
     68     -11.2277      2.00000
     69     -11.2004      2.00000
     70     -11.0986      2.00000
     71     -11.0590      2.00000
     72     -11.0450      2.00000
     73     -11.0004      2.00000
     74     -10.9102      2.00000
     75     -10.7984      2.00000
     76     -10.7889      2.00000
     77     -10.6651      2.00000
     78     -10.5912      2.00000
     79     -10.5247      2.00000
     80     -10.5006      2.00000
     81     -10.4286      2.00000
     82     -10.3528      2.00000
     83     -10.3299      2.00000
     84     -10.2793      2.00000
     85     -10.2717      2.00000
     86     -10.1939      2.00000
     87     -10.1683      2.00000
     88     -10.0423      2.00000
     89     -10.0374      2.00000
     90      -9.9363      2.00000
     91      -9.8020      2.00000
     92      -9.7950      2.00000
     93      -9.6974      2.00000
     94      -9.5608      2.00000
     95      -9.5544      2.00000
     96      -9.4582      2.00000
     97      -9.3226      2.00000
     98      -9.3169      2.00000
     99      -9.2184      2.00000
    100      -9.0842      2.00000
    101      -9.0781      2.00000
    102      -8.9803      2.00000
    103      -8.8451      2.00000
    104      -8.8389      2.00000
    105      -8.7414      2.00000
    106      -8.6063      2.00000
    107      -8.6003      2.00000
    108      -8.5027      2.00000
    109      -8.3677      2.00000
    110      -8.3616      2.00000
    111      -8.2640      2.00000
    112      -8.1288      2.00000
    113      -8.1227      2.00000
    114      -8.0248      2.00000
    115      -7.8901      2.00000
    116      -7.8840      2.00000
    117      -7.7861      2.00000
    118      -7.6517      2.00000
    119      -7.6455      2.00000
    120      -7.5489      2.00000
    121      -7.4124      2.00000
    122      -7.4064      2.00000
    123      -7.3086      2.00000
    124      -7.1731      2.00000
    125      -7.1671      2.00000
    126      -7.0658      2.00000
    127      -6.9356      2.00000
    128      -6.9294      2.00000
    129      -6.8317      2.00000
    130      -6.7000      2.00000
    131      -6.6907      2.00000
    132      -6.6036      2.00000
    133      -6.4559      2.00000
    134      -6.4464      2.00000
    135      -6.3347      2.00000
    136      -6.2161      2.00000
    137      -6.2067      2.00000
    138      -6.0692      2.00000
    139      -5.9829      2.00000
    140      -5.9698      2.00000
    141      -5.8738      2.00000
    142      -5.7499      2.00000
    143      -5.7275      2.00000
    144      -5.6671      2.00000
    145      -5.5041      2.00000
    146      -5.4745      2.00000
    147      -5.2813      2.00000
    148      -5.2402      2.00000
    149      -5.1210      2.00000
    150      -4.9768      2.00000
    151      -4.9314      2.00000
    152      -4.8575      2.00000
    153      -4.7317      2.00000
    154      -4.6360      2.00000
    155      -4.5122      2.00000
    156      -4.4630      2.00000
    157      -4.4126      2.00000
    158      -4.3707      2.00000
    159      -4.3008      1.75178
    160      -4.2872      1.15301
    161      -4.2711      0.34368
    162      -4.0312      0.00000
    163      -3.8189      0.00000
    164      -3.7191      0.00000
    165      -3.5530      0.00000
    166      -3.3382      0.00000
    167      -3.1932      0.00000
    168      -3.1323      0.00000
    169      -2.8159      0.00000
    170      -2.7679      0.00000
    171      -2.6955      0.00000
    172      -2.5094      0.00000
    173      -2.4418      0.00000
    174      -2.2647      0.00000
    175      -2.2318      0.00000
    176      -2.1078      0.00000
    177      -2.0032      0.00000
    178      -1.9681      0.00000
    179      -1.7684      0.00000
    180      -1.7272      0.00000
    181      -1.7038      0.00000
    182      -1.6301      0.00000
    183      -1.5758      0.00000
    184      -1.4833      0.00000
    185      -1.4565      0.00000
    186      -1.4175      0.00000
    187      -1.2687      0.00000
    188      -1.2133      0.00000
    189      -1.0696      0.00000
    190      -1.0255      0.00000
    191      -0.9747      0.00000
    192      -0.9297      0.00000
    193      -0.7880      0.00000
    194      -0.7358      0.00000
    195      -0.6921      0.00000
    196      -0.5487      0.00000
    197      -0.5270      0.00000
    198      -0.4924      0.00000
    199      -0.4500      0.00000
    200      -0.3183      0.00000
    201      -0.3052      0.00000
    202      -0.2550      0.00000
    203      -0.1744      0.00000
    204      -0.0852      0.00000
    205      -0.0678      0.00000
    206      -0.0499      0.00000
    207      -0.0142      0.00000
    208       0.0500      0.00000
    209       0.1679      0.00000
    210       0.2244      0.00000
    211       0.3273      0.00000
    212       0.4025      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5464      2.00000
      2     -25.4003      2.00000
      3     -25.3034      2.00000
      4     -25.1592      2.00000
      5     -24.7175      2.00000
      6     -24.5237      2.00000
      7     -24.2906      2.00000
      8     -24.0503      2.00000
      9     -23.8028      2.00000
     10     -23.5691      2.00000
     11     -23.3303      2.00000
     12     -23.0905      2.00000
     13     -22.8518      2.00000
     14     -22.6134      2.00000
     15     -22.3745      2.00000
     16     -22.1357      2.00000
     17     -21.8971      2.00000
     18     -21.6583      2.00000
     19     -21.4191      2.00000
     20     -21.1810      2.00000
     21     -20.9431      2.00000
     22     -20.7017      2.00000
     23     -20.4625      2.00000
     24     -20.2326      2.00000
     25     -19.9882      2.00000
     26     -19.7255      2.00000
     27     -19.5272      2.00000
     28     -19.3372      2.00000
     29     -18.9107      2.00000
     30     -18.8765      2.00000
     31     -18.8352      2.00000
     32     -18.7404      2.00000
     33     -17.2672      2.00000
     34     -17.1131      2.00000
     35     -17.0230      2.00000
     36     -16.8887      2.00000
     37     -16.3478      2.00000
     38     -16.2064      2.00000
     39     -15.9717      2.00000
     40     -15.7454      2.00000
     41     -15.4741      2.00000
     42     -15.2487      2.00000
     43     -15.0103      2.00000
     44     -14.7711      2.00000
     45     -14.5304      2.00000
     46     -14.2930      2.00000
     47     -14.0541      2.00000
     48     -13.8151      2.00000
     49     -13.5765      2.00000
     50     -13.3377      2.00000
     51     -13.0987      2.00000
     52     -12.8604      2.00000
     53     -12.6222      2.00000
     54     -12.3814      2.00000
     55     -12.1427      2.00000
     56     -12.0385      2.00000
     57     -12.0058      2.00000
     58     -11.9109      2.00000
     59     -11.8833      2.00000
     60     -11.8610      2.00000
     61     -11.6906      2.00000
     62     -11.6655      2.00000
     63     -11.6196      2.00000
     64     -11.5499      2.00000
     65     -11.4713      2.00000
     66     -11.4096      2.00000
     67     -11.2762      2.00000
     68     -11.2005      2.00000
     69     -11.1894      2.00000
     70     -11.1046      2.00000
     71     -11.0623      2.00000
     72     -11.0319      2.00000
     73     -11.0006      2.00000
     74     -10.9080      2.00000
     75     -10.8105      2.00000
     76     -10.7731      2.00000
     77     -10.6563      2.00000
     78     -10.5905      2.00000
     79     -10.5427      2.00000
     80     -10.5162      2.00000
     81     -10.4195      2.00000
     82     -10.3519      2.00000
     83     -10.3305      2.00000
     84     -10.2899      2.00000
     85     -10.2584      2.00000
     86     -10.1951      2.00000
     87     -10.1638      2.00000
     88     -10.0539      2.00000
     89     -10.0280      2.00000
     90      -9.9305      2.00000
     91      -9.8160      2.00000
     92      -9.7886      2.00000
     93      -9.6915      2.00000
     94      -9.5740      2.00000
     95      -9.5483      2.00000
     96      -9.4522      2.00000
     97      -9.3353      2.00000
     98      -9.3088      2.00000
     99      -9.2127      2.00000
    100      -9.0970      2.00000
    101      -9.0708      2.00000
    102      -8.9745      2.00000
    103      -8.8581      2.00000
    104      -8.8319      2.00000
    105      -8.7356      2.00000
    106      -8.6192      2.00000
    107      -8.5930      2.00000
    108      -8.4969      2.00000
    109      -8.3805      2.00000
    110      -8.3543      2.00000
    111      -8.2582      2.00000
    112      -8.1417      2.00000
    113      -8.1154      2.00000
    114      -8.0190      2.00000
    115      -7.9030      2.00000
    116      -7.8767      2.00000
    117      -7.7803      2.00000
    118      -7.6643      2.00000
    119      -7.6386      2.00000
    120      -7.5431      2.00000
    121      -7.4253      2.00000
    122      -7.3990      2.00000
    123      -7.3027      2.00000
    124      -7.1868      2.00000
    125      -7.1589      2.00000
    126      -7.0602      2.00000
    127      -6.9482      2.00000
    128      -6.9223      2.00000
    129      -6.8264      2.00000
    130      -6.7090      2.00000
    131      -6.6877      2.00000
    132      -6.5968      2.00000
    133      -6.4704      2.00000
    134      -6.4377      2.00000
    135      -6.3282      2.00000
    136      -6.2331      2.00000
    137      -6.1952      2.00000
    138      -6.0671      2.00000
    139      -5.9892      2.00000
    140      -5.9640      2.00000
    141      -5.8718      2.00000
    142      -5.7504      2.00000
    143      -5.7370      2.00000
    144      -5.6557      2.00000
    145      -5.5235      2.00000
    146      -5.4738      2.00000
    147      -5.2732      2.00000
    148      -5.2250      2.00000
    149      -5.1404      2.00000
    150      -4.9604      2.00000
    151      -4.9085      2.00000
    152      -4.8909      2.00000
    153      -4.7460      2.00000
    154      -4.6420      2.00000
    155      -4.5045      2.00000
    156      -4.4539      2.00000
    157      -4.4152      2.00000
    158      -4.3763      2.00000
    159      -4.2893      1.26868
    160      -4.2889      1.24900
    161      -4.2765      0.57605
    162      -4.0342      0.00000
    163      -3.8549      0.00000
    164      -3.6968      0.00000
    165      -3.5937      0.00000
    166      -3.3081      0.00000
    167      -3.1936      0.00000
    168      -3.0627      0.00000
    169      -2.8694      0.00000
    170      -2.7173      0.00000
    171      -2.6302      0.00000
    172      -2.5224      0.00000
    173      -2.4274      0.00000
    174      -2.3179      0.00000
    175      -2.2590      0.00000
    176      -2.1744      0.00000
    177      -2.0298      0.00000
    178      -1.9258      0.00000
    179      -1.7970      0.00000
    180      -1.7245      0.00000
    181      -1.6649      0.00000
    182      -1.5374      0.00000
    183      -1.5011      0.00000
    184      -1.4845      0.00000
    185      -1.4151      0.00000
    186      -1.2990      0.00000
    187      -1.2790      0.00000
    188      -1.1954      0.00000
    189      -1.1428      0.00000
    190      -1.0496      0.00000
    191      -0.9896      0.00000
    192      -0.9514      0.00000
    193      -0.8490      0.00000
    194      -0.8104      0.00000
    195      -0.7252      0.00000
    196      -0.6997      0.00000
    197      -0.5689      0.00000
    198      -0.5194      0.00000
    199      -0.4745      0.00000
    200      -0.4046      0.00000
    201      -0.3286      0.00000
    202      -0.2373      0.00000
    203      -0.1921      0.00000
    204      -0.1047      0.00000
    205      -0.0876      0.00000
    206      -0.0021      0.00000
    207       0.0037      0.00000
    208       0.1161      0.00000
    209       0.1505      0.00000
    210       0.1965      0.00000
    211       0.2425      0.00000
    212       0.2882      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
 10.498  13.967   0.000  -0.002   0.002  -0.000   0.011  -0.008
 13.967  18.581   0.000  -0.003   0.002  -0.000   0.015  -0.011
  0.000   0.000  -4.574  -0.000  -0.000   8.945   0.000   0.000
 -0.002  -0.003  -0.000  -4.600   0.014   0.000   8.986  -0.022
  0.002   0.002  -0.000   0.014  -4.580   0.000  -0.022   8.955
 -0.000  -0.000   8.945   0.000   0.000 -19.645  -0.000  -0.000
  0.011   0.015   0.000   8.986  -0.022  -0.000 -19.706   0.032
 -0.008  -0.011   0.000  -0.022   8.955  -0.000   0.032 -19.659
 total augmentation occupancy for first ion, spin component:           1
  8.621  -3.877   0.000  -1.044   0.567   0.000  -0.195   0.104
 -3.877   1.864   0.000   0.640  -0.356   0.000   0.118  -0.063
  0.000   0.000   1.208   0.000   0.000   0.073   0.000   0.000
 -1.044   0.640   0.000   2.071  -0.456   0.000   0.209  -0.072
  0.567  -0.356   0.000  -0.456   1.467   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time      6.6211: real time      6.6688
    FORLOC:  cpu time      0.6284: real time      0.6326
    FORNL :  cpu time     50.6009: real time     51.0474
    STRESS:  cpu time    252.4381: real time    254.6967
    FORCOR:  cpu time      1.6717: real time      1.6829
    FORHAR:  cpu time      0.9372: real time      0.9428
    MIXING:  cpu time      0.2094: real time      0.2106
    OFIELD:  cpu time      0.0001: real time      0.0001

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

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

 E6    (eV) :    -4.6066
 E8    (eV) :    -1.5574
 % E8        : 25.27
    FORVDW:  cpu time      0.6794: real time      0.6834

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   146.56926   146.56926   146.56926
  Ewald  430644.52807428948.47443************     0.00000     0.00000 -4052.17397
  Hartree434638.91398434334.50156************     0.00000    -0.00000 -1189.63612
  E(xc)   -1241.88142 -1251.48761 -1215.56519    -0.00000    -0.00000   -19.36713
  Local  ************************859335.87938    -0.00000    -0.00000  4784.84701
  n-local  -481.44434  -442.81239  -578.52338    -0.52698    -0.17809    71.03382
  augment    17.99514    18.16561    17.26684     0.00000    -0.00000     0.51311
  Kinetic  5388.89908  5593.83569  4841.83710     2.24649     0.83585   400.50536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.64891    -7.73208    -6.66111     0.00000     0.00000    -0.39964
  -------------------------------------------------------------------------------------
  Total       1.83590    -0.25289     8.13540     0.00000     0.00000    -4.67755
  in kB       0.94565    -0.13026     4.19042     0.00000     0.00000    -2.40933
  external pressure =        1.67 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.559E+02 -.968E-13 -.149E+04   -.587E+02 0.745E-15 0.149E+04   0.237E+01 0.334E-18 -.333E+01   -.332E-04 -.109E-13 -.288E-03
   0.810E+02 -.314E-12 -.138E+04   -.831E+02 0.275E-14 0.139E+04   0.213E+01 0.992E-19 -.397E+01   -.631E-05 -.725E-14 -.438E-03
   0.644E+02 0.150E-13 -.109E+04   -.671E+02 0.274E-15 0.109E+04   0.288E+01 -.296E-20 -.534E+01   0.648E-05 -.686E-14 -.534E-03
   0.627E+02 0.521E-13 0.667E+03   -.655E+02 0.734E-14 -.661E+03   0.288E+01 0.473E-20 -.536E+01   0.726E-05 0.744E-14 -.399E-03
   0.627E+02 0.377E-14 -.503E+03   -.654E+02 0.532E-14 0.508E+03   0.288E+01 -.180E-21 -.537E+01   -.587E-06 -.791E-15 -.558E-03
   0.626E+02 0.188E-12 0.472E+03   -.653E+02 0.355E-14 -.467E+03   0.288E+01 0.193E-20 -.537E+01   -.122E-04 0.750E-14 -.368E-03
   0.627E+02 0.101E-11 0.180E+03   -.654E+02 0.137E-14 -.174E+03   0.288E+01 -.169E-20 -.537E+01   -.593E-05 -.742E-14 -.398E-03
   0.628E+02 -.172E-12 0.277E+03   -.655E+02 0.556E-14 -.272E+03   0.288E+01 0.331E-20 -.537E+01   -.344E-05 -.580E-15 -.371E-03
   0.627E+02 0.126E-11 -.153E+02   -.654E+02 0.398E-14 0.208E+02   0.288E+01 -.624E-21 -.537E+01   0.162E-05 0.195E-14 -.448E-03
   0.630E+02 -.507E-12 0.570E+03   -.657E+02 0.155E-14 -.564E+03   0.289E+01 -.160E-21 -.538E+01   -.435E-05 0.477E-14 -.377E-03
   0.595E+02 -.742E-13 -.119E+04   -.622E+02 0.340E-14 0.119E+04   0.288E+01 0.125E-19 -.534E+01   -.656E-05 -.893E-14 -.498E-03
   0.627E+02 -.525E-14 0.822E+02   -.654E+02 0.516E-14 -.767E+02   0.288E+01 0.485E-21 -.537E+01   -.204E-05 -.212E-14 -.424E-03
   0.627E+02 -.715E-12 -.210E+03   -.654E+02 0.756E-15 0.216E+03   0.288E+01 0.159E-20 -.537E+01   -.169E-05 -.561E-15 -.499E-03
   0.628E+02 0.455E-12 -.698E+03   -.655E+02 0.242E-14 0.703E+03   0.288E+01 -.420E-21 -.537E+01   0.267E-05 -.945E-14 -.570E-03
   0.630E+02 0.673E-12 -.989E+03   -.657E+02 0.433E-14 0.995E+03   0.285E+01 -.225E-20 -.532E+01   0.769E-05 -.182E-13 -.546E-03
   0.627E+02 -.594E-13 -.113E+03   -.654E+02 0.356E-14 0.118E+03   0.288E+01 0.296E-20 -.537E+01   0.107E-05 0.403E-14 -.475E-03
   0.627E+02 0.361E-11 -.405E+03   -.655E+02 0.227E-14 0.411E+03   0.288E+01 -.209E-21 -.537E+01   0.207E-05 -.986E-14 -.544E-03
   0.627E+02 -.205E-12 -.308E+03   -.654E+02 0.231E-14 0.313E+03   0.288E+01 -.311E-21 -.537E+01   0.249E-06 -.133E-13 -.524E-03
   0.627E+02 0.107E-12 -.600E+03   -.654E+02 0.374E-14 0.606E+03   0.288E+01 0.334E-20 -.537E+01   -.128E-06 -.498E-14 -.568E-03
   0.622E+02 0.304E-13 -.893E+03   -.649E+02 0.124E-14 0.898E+03   0.289E+01 -.620E-22 -.538E+01   -.497E-06 -.990E-14 -.559E-03
   0.641E+02 -.498E-13 0.864E+03   -.668E+02 0.461E-14 -.859E+03   0.292E+01 -.812E-19 -.540E+01   0.744E-06 -.953E-15 -.423E-03
   0.627E+02 0.463E-12 0.375E+03   -.654E+02 0.110E-14 -.369E+03   0.288E+01 -.169E-20 -.536E+01   -.139E-05 -.234E-14 -.368E-03
   0.826E+02 -.143E-12 0.124E+04   -.855E+02 0.321E-14 -.123E+04   0.251E+01 -.412E-17 -.551E+01   0.109E-03 0.294E-14 -.286E-03
   0.485E+02 -.175E-12 0.129E+04   -.520E+02 0.210E-14 -.129E+04   0.273E+01 -.134E-17 -.518E+01   0.856E-04 -.487E-14 -.214E-03
   0.392E+02 -.803E-12 -.154E+04   -.420E+02 0.356E-14 0.155E+04   0.231E+01 0.948E-19 -.339E+01   0.537E-04 -.955E-14 -.172E-03
   0.616E+02 0.568E-12 0.765E+03   -.644E+02 0.145E-14 -.760E+03   0.287E+01 -.367E-19 -.535E+01   -.262E-05 -.451E-14 -.417E-03
   0.539E+02 -.227E-12 0.106E+04   -.567E+02 0.263E-14 -.105E+04   0.280E+01 -.231E-18 -.507E+01   0.173E-04 0.451E-14 -.407E-03
   0.628E+02 0.162E-11 -.796E+03   -.656E+02 0.198E-14 0.801E+03   0.288E+01 -.111E-20 -.537E+01   0.241E-05 -.314E-13 -.571E-03
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 -----------------------------------------------------------------------------------------------
   0.407E+03 0.235E-10 -.751E+03   0.142E-11 0.396E-13 -.227E-12   -.389E+03 -.158E-16 0.761E+03   0.284E-03 0.236E-12 -.325E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -26.43471      0.00000     50.03567        -0.664736      0.000000      1.056057
    -23.66632      2.37830     49.09705        -0.131500     -0.000000      0.383781
    -24.45116      0.00000     46.28121        -0.042069      0.000000      0.130475
    -10.98021      0.00000     29.38615        -0.028628     -0.000000      0.116586
    -16.93085      0.00000     40.64952        -0.026335      0.000000      0.110334
    -16.51698      0.00000     31.26338        -0.026174     -0.000000      0.110221
    -15.73214      2.37830     34.07922        -0.026342      0.000000      0.110412
    -12.96376      0.00000     33.14060        -0.026394     -0.000000      0.110652
    -12.17892      2.37830     35.95645        -0.026551     -0.000000      0.110787
    -13.74860      2.37830     30.32476        -0.025051     -0.000000      0.107669
    -18.12955      2.37830     47.21982        -0.035453      0.000000      0.118654
    -18.50053      0.00000     35.01783        -0.026568      0.000000      0.110860
    -17.71569      2.37830     37.83368        -0.026464      0.000000      0.110653
    -22.46762      0.00000     42.52675        -0.026754     -0.000000      0.110899
    -21.68278      2.37830     45.34259        -0.031559      0.000000      0.122403
    -14.94730      0.00000     36.89506        -0.026473     -0.000000      0.110608
    -14.16246      2.37830     39.71091        -0.026478      0.000000      0.110667
    -20.48407      0.00000     38.77229        -0.026476      0.000000      0.110727
    -19.69923      2.37830     41.58814        -0.026619     -0.000000      0.110981
    -18.91439      0.00000     44.40398        -0.025195     -0.000000      0.108173
    -14.53343      0.00000     27.50892        -0.033203     -0.000000      0.109656
    -10.19537      2.37830     32.20199        -0.026962     -0.000000      0.112035
    -12.54989      0.00000     23.75446        -0.617530     -0.000000      1.219294
     -9.78151      2.37830     22.81584        -1.034749     -0.000000      1.885997
    -20.11310      2.37830     50.97428        -0.653281     -0.000000      0.893184
     -8.21183      2.37830     28.44753        -0.030495     -0.000000      0.118624
     -8.99667      0.00000     25.63169        -0.204967     -0.000000      0.415001
    -16.14601      2.37830     43.46537        -0.026710     -0.000000      0.110489
     -6.22828      2.37830     24.69307        -0.432292     -0.000000      0.905197
    -11.76505      2.37830     26.57030        -0.037453      0.000000      0.127846
    -20.89794      0.00000     48.15844        -0.040852     -0.000000      0.142445
    -22.88148      0.00000     51.91290        -1.099190     -0.000000      2.189373
     -6.73859      2.37830     25.65898        -0.111205     -0.000000     -0.318139
    -23.39179      0.00000     52.87880         0.106454      0.000000     -0.615798
    -19.01083      0.00000     35.98374        -0.058622      0.000000     -0.286982
    -18.22599      2.37830     38.79958        -0.058651      0.000000     -0.286923
    -20.62340      2.37830     51.94019         0.134074     -0.000000     -0.525359
    -10.29181      2.37830     23.78175        -0.068513      0.000000     -0.213910
    -15.45761      0.00000     37.86097        -0.058684      0.000000     -0.286883
    -14.67277      2.37830     40.67681        -0.058628      0.000000     -0.287144
    -22.19308      2.37830     46.30850        -0.040919     -0.000000     -0.315485
    -22.97792      0.00000     43.49266        -0.058238      0.000000     -0.287695
    -26.94501      0.00000     51.00157         0.175535     -0.000000     -0.544040
    -21.40824      0.00000     49.12434        -0.101779      0.000000     -0.201639
    -12.68922      2.37830     36.92235        -0.058617     -0.000000     -0.286934
    -24.17663      2.37830     50.06296         0.056791     -0.000000     -0.441520
     -8.72213      2.37830     29.41344        -0.057077     -0.000000     -0.291039
    -24.96146      0.00000     47.24711        -0.058794     -0.000000     -0.285208
     -9.50697      0.00000     26.59759        -0.039856     -0.000000     -0.283767
    -15.04374      0.00000     28.47482        -0.062728      0.000000     -0.284308
    -14.25890      2.37830     31.29067        -0.059404     -0.000000     -0.285754
    -17.44115      0.00000     41.61543        -0.059107      0.000000     -0.286238
    -20.99437      0.00000     39.73820        -0.058536      0.000000     -0.287105
    -11.49052      0.00000     30.35205        -0.057878     -0.000000     -0.285884
    -10.70568      2.37830     33.16790        -0.058390     -0.000000     -0.287125
    -12.27535      2.37830     27.53621        -0.061648      0.000000     -0.273929
    -16.65631      2.37830     44.43127        -0.059380      0.000000     -0.287376
    -13.06019      0.00000     24.72036        -0.152130      0.000000     -0.270444
    -17.02728      0.00000     32.22928        -0.058772     -0.000000     -0.287481
    -16.24245      2.37830     35.04512        -0.058734     -0.000000     -0.286906
    -18.63986      2.37830     48.18573        -0.056972     -0.000000     -0.291707
    -19.42470      0.00000     45.36989        -0.062811      0.000000     -0.278088
    -13.47406      0.00000     34.10651        -0.058688      0.000000     -0.286706
    -20.20954      2.37830     42.55404        -0.057986      0.000000     -0.287797
    -20.35610      0.00000     47.13285         0.113588      0.000000      0.119101
    -21.14094      2.37830     44.31701         0.081967      0.000000      0.178443
    -17.58772      2.37830     46.19423         0.091262      0.000000      0.170289
    -25.89287      0.00000     49.01008         0.513008      0.000000     -0.409677
    -23.12448      2.37830     48.07146         0.034608      0.000000      0.204730
    -23.90932      0.00000     45.25562         0.095969      0.000000      0.161014
    -15.60417      2.37830     42.43978         0.085381     -0.000000      0.176094
    -11.63708      2.37830     34.93086         0.084993      0.000000      0.176283
    -19.15739      2.37830     40.56255         0.085047      0.000000      0.176299
    -12.00805      0.00000     22.72887         0.810459     -0.000000     -1.069224
     -9.23967      2.37830     21.79025         1.081628     -0.000000     -1.759470
     -8.45483      0.00000     24.60610         0.264285      0.000000     -0.239052
     -5.68645      2.37830     23.66748         0.634876      0.000000     -0.720683
    -13.99160      0.00000     26.48333         0.112494      0.000000      0.155172
    -11.22321      2.37830     25.54471         0.098708      0.000000      0.119906
    -10.43837      0.00000     28.36056         0.078596      0.000000      0.179147
     -7.66999      2.37830     27.42194         0.091107      0.000000      0.182842
    -15.97514      0.00000     30.23779         0.087263     -0.000000      0.176510
    -13.20676      2.37830     29.29917         0.086421     -0.000000      0.173524
    -12.42192      0.00000     32.11502         0.084799      0.000000      0.176195
     -9.65354      2.37830     31.17640         0.084337     -0.000000      0.177352
    -17.95869      0.00000     33.99224         0.085169      0.000000      0.176445
    -15.19030      2.37830     33.05363         0.085540     -0.000000      0.176174
    -14.40546      0.00000     35.86947         0.085118     -0.000000      0.176145
    -22.33965      0.00000     50.88731         0.953718     -0.000000     -1.488067
    -19.94223      0.00000     37.74670         0.085074     -0.000000      0.176268
    -17.17385      2.37830     36.80809         0.085106     -0.000000      0.176217
    -16.38901      0.00000     39.62393         0.085291     -0.000000      0.176172
    -13.62063      2.37830     38.68532         0.085153     -0.000000      0.176286
    -21.92578      0.00000     41.50116         0.085057      0.000000      0.176253
    -18.37256      0.00000     43.37839         0.086146      0.000000      0.174039
    -19.57126      2.37830     49.94869         0.457228      0.000000     -0.276156
 -----------------------------------------------------------------------------------
    total drift:                               18.546991      0.000000      9.798480


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -638.98160135 eV

  energy  without entropy=     -638.96414072  energy(sigma->0) =     -638.97287103
 


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


    POTLOK:  cpu time      1.4129: real time      1.4221


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


 writing wavefunctions
     LOOP+:  cpu time  96925.4142: real time  97782.9877
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base      :      30000. kBytes
   nonl-proj :     155771. kBytes
   fftplans  :      86922. kBytes
   grid      :     153421. kBytes
   one-center:         73. kBytes
   wavefun   :     365511. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    97033.156
                            User time (sec):    96009.057
                          System time (sec):     1024.096
                         Elapsed time (sec):    97892.020
  
                   Maximum memory used (kb):     1396272.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6359694
                          Major page faults:          116
                 Voluntary context switches:         1286
