iterations/neb3_max1_image02_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147

Status: finished
 vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex                        
  
 MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
 build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.10.02  08:23:34
 running  128 mpi-ranks, on    3 nodes
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    8 groups


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


 INCAR:
   GGA = PE
   NCORE = 16
   NPAR = 8
   EDIFFG = -1.0e-02
   SYSTEM = 1
   PREC = Accurate
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   VOSKOWN = 1
   NBLOCK = 1
   ISYM = 0
   NELM = 200
   ALGO = Fast (Davidson and RMM-DIIS)
   IVDW = 12
   VDW_S6 = 1.000
   VDW_S8 = 0.7875
   VDW_A1 = 0.4289
   VDW_A2 = 4.4407
   ISPIN = 2
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .TRUE.
   ISMEAR = 1
   SIGMA = 0.05
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 1.30 1.02 0.32 0.73
   NWRITE = 2
   POTIM = 0.1
   IDIPOL = 3
   LDIPOL = .TRUE.
   SYSTEM = No title
   PREC = Accurate
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   ISYM = 0
   NELM = 60
   ALGO = Fast (Davidson and RMM-DIIS)
   IVDW = 12
   VDW_S6 = 1.000
   VDW_S8 = 0.7875
   VDW_A1 = 0.4289
   VDW_A2 = 4.4407
   ISPIN = 2
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .TRUE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 1.30 0.32 0.73 1.02
   NPAR = 128

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE S 06Sep2000                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Pt 04Feb2005                  
   VRHFIN =Pt: s1d9                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   729.1176 eV,   53.5886 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pt 04Feb2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.600    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  358.966                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.658    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.761    radius for radial grids                                                     
   RDEPT  =    2.203    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -78401.1885   2.0000                                                             
     2  0  0.50    -13770.7750   2.0000                                                             
     2  1  1.50    -11931.0468   6.0000                                                             
     3  0  0.50     -3234.7234   2.0000                                                             
     3  1  1.50     -2699.2216   6.0000                                                             
     3  2  2.50     -2119.5714  10.0000                                                             
     4  0  0.50      -695.1528   2.0000                                                             
     4  1  1.50      -519.6034   6.0000                                                             
     4  2  2.50      -306.6786  10.0000                                                             
     4  3  3.50       -70.1041  14.0000                                                             
     5  0  0.50      -101.7747   2.0000                                                             
     5  1  1.50       -55.9873   6.0000                                                             
     5  2  2.50        -6.1423   9.0000                                                             
     6  0  0.50        -5.6573   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.1423404     23  2.500                                                                 
     2     -7.5029230     23  2.500                                                                 
     0     -5.6573207     23  2.500                                                                 
     0      0.7416693     23  2.500                                                                 
     1     -2.7211652     23  2.600                                                                 
     1     20.4087390     23  2.600                                                                 
     3     -1.3605826     23  2.500                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  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 Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  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  0.667  0.667  1.000-   2 2.77   3 2.77  11 2.77  10 2.77   7 2.77   5 2.77  17 2.77  18 2.77
                            19 2.77
   2  0.417  0.917  1.000-   3 2.77   1 2.77   4 2.77  11 2.77  15 2.77   8 2.77  23 2.77  21 2.77
                            19 2.77
   3  0.417  0.667  1.000-   2 2.77   1 2.77   4 2.77  12 2.77  14 2.77   7 2.77  25 2.77  26 2.77
                            19 2.77
   4  0.167  0.917  1.000-  12 2.77   8 2.77   2 2.77   9 2.77   6 2.77   3 2.77  32 2.77  23 2.77
                            26 2.77
   5  0.917  0.417  1.000-   7 2.77   8 2.77  16 2.77   1 2.77   6 2.77  10 2.77  18 2.77  24 2.77
                            20 2.77
   6  0.917  0.167  1.000-  13 2.77   9 2.77   7 2.77   4 2.77   5 2.77   8 2.77  29 2.77  32 2.77
                            24 2.77
   7  0.667  0.417  1.000-  14 2.77   5 2.77   6 2.77  13 2.77   3 2.77   1 2.77  25 2.77  18 2.77
                            29 2.77
   8  0.167  0.167  1.000-   4 2.77   5 2.77  16 2.77   2 2.77   6 2.77  15 2.77  23 2.77  24 2.77
                            22 2.77
   9  0.917  0.917  1.000-  13 2.77   6 2.77  11 2.77   4 2.77  10 2.77  12 2.77  32 2.77  30 2.77
                            28 2.77
  10  0.917  0.667  1.000-  11 2.77   1 2.77  12 2.77   9 2.77  16 2.77   5 2.77  28 2.77  17 2.77
                            20 2.77
  11  0.667  0.917  1.000-  15 2.77  10 2.77   9 2.77  13 2.77   2 2.77   1 2.77  30 2.77  21 2.77
                            17 2.77
  12  0.167  0.667  1.000-   4 2.77   3 2.77  10 2.77   9 2.77  16 2.77  14 2.77  26 2.77  28 2.77
                            27 2.77
  13  0.667  0.167  1.000-   6 2.77   9 2.77   7 2.77  11 2.77  14 2.77  15 2.77  29 2.77  30 2.77
                            31 2.77
  14  0.417  0.417  1.000-   7 2.77   3 2.77  15 2.77  13 2.77  16 2.77  12 2.77  25 2.77  31 2.77
                            27 2.77
  15  0.417  0.167  1.000-  11 2.77   2 2.77  14 2.77  13 2.77  16 2.77   8 2.77  31 2.77  21 2.77
                            22 2.77
  16  0.167  0.417  1.000-   8 2.77   5 2.77  12 2.77  10 2.77  15 2.77  14 2.77  27 2.77  22 2.77
                            20 2.77
  17  0.750  0.750  0.078-  38 2.76  40 2.76  36 2.77  18 2.77  19 2.77  28 2.77  21 2.77  20 2.77
                            30 2.77  10 2.77   1 2.77  11 2.77
  18  0.750  0.500  0.078-  41 2.77  44 2.77  36 2.77  17 2.77  19 2.77  24 2.77  25 2.77  29 2.77
                            20 2.77   5 2.77   1 2.77   7 2.77
  19  0.500  0.750  0.078-  45 2.77  38 2.77  25 2.77  26 2.77  17 2.77  18 2.77  21 2.77  23 2.77
                             3 2.77   1 2.77  41 2.77   2 2.77
  20  0.000  0.500  0.078-  36 2.77  22 2.77  27 2.77  24 2.77  28 2.77  18 2.77  17 2.77  16 2.77
                             5 2.77  10 2.77  34 2.78  35 2.79
  21  0.500  1.000  0.078-  39 2.76  37 2.77  38 2.77  23 2.77  19 2.77  31 2.77  17 2.77  30 2.77
                            22 2.77   2 2.77  15 2.77  11 2.77
  22  0.250  0.250  0.078-  20 2.77  24 2.77  27 2.77  31 2.77  39 2.77  23 2.77  21 2.77  33 2.77
                            16 2.77   8 2.77  15 2.77  35 2.78
  23  0.250  1.000  0.078-  46 2.76  39 2.76  45 2.77  21 2.77  19 2.77  24 2.77  26 2.77  22 2.77
                            32 2.77   2 2.77   8 2.77   4 2.77
  24  0.000  0.250  0.078-  44 2.76  46 2.76  22 2.77  20 2.77  23 2.77  18 2.77  29 2.77  32 2.77
                             8 2.77   5 2.77   6 2.77  35 2.80
  25  0.500  0.500  0.078-  43 2.76  42 2.76  41 2.77  19 2.77  26 2.77  18 2.77  31 2.77  29 2.77
                            27 2.77  14 2.77   3 2.77   7 2.77
  26  0.250  0.750  0.078-  47 2.76  43 2.76  45 2.77  25 2.77  19 2.77  23 2.77  28 2.77  32 2.77
                            27 2.77  12 2.77   3 2.77   4 2.77
  27  0.250  0.500  0.078-  43 2.77  20 2.77  22 2.77  28 2.77  31 2.77  26 2.77  25 2.77  16 2.77
                            14 2.77  12 2.77  34 2.78  33 2.78
  28  0.000  0.750  0.078-  40 2.76  47 2.76  27 2.77  20 2.77  17 2.77  26 2.77  30 2.77  32 2.77
                            10 2.77  12 2.77   9 2.77  34 2.79
  29  0.750  0.250  0.078-  42 2.75  44 2.76  32 2.77  30 2.77  18 2.77  25 2.77  24 2.77  31 2.77
                             6 2.77  13 2.77   7 2.77  48 2.77
  30  0.750  0.000  0.078-  37 2.76  40 2.76  48 2.77  29 2.77  32 2.77  21 2.77  17 2.77  31 2.77
                            28 2.77   9 2.77  13 2.77  11 2.77
  31  0.500  0.250  0.078-  42 2.76  37 2.77  27 2.77  22 2.77  21 2.77  25 2.77  30 2.77  29 2.77
                            15 2.77  14 2.77  13 2.77  33 2.78
  32  1.000  0.000  0.078-  47 2.76  46 2.76  48 2.77  29 2.77  30 2.77  23 2.77  26 2.77  24 2.77
                            28 2.77   9 2.77   6 2.77   4 2.77
  33  0.333  0.333  0.156-  35 2.75  34 2.76  39 2.77  22 2.77  49 2.77  27 2.78  43 2.78  37 2.78
                            31 2.78  42 2.79  50 2.80  51 2.83
  34  0.084  0.582  0.156-  35 2.75  33 2.76  36 2.77  43 2.77  40 2.78  27 2.78  47 2.78  20 2.78
                            53 2.79  28 2.79  55 2.79  51 2.84
  35  0.084  0.333  0.157-  33 2.75  34 2.75  36 2.77  39 2.78  44 2.78  46 2.78  22 2.78  20 2.79
                            58 2.79  57 2.79  24 2.80  51 2.82
  36  0.834  0.583  0.156-  20 2.77  18 2.77  38 2.77  41 2.77  17 2.77  44 2.77  34 2.77  35 2.77
                            40 2.77  55 2.80  58 2.80  64 2.80
  37  0.584  0.083  0.155-  30 2.76  21 2.77  31 2.77  42 2.77  48 2.77  40 2.77  38 2.77  39 2.78
                            33 2.78  50 2.79  52 2.81  56 2.81
  38  0.584  0.833  0.156-  17 2.76  19 2.77  36 2.77  21 2.77  39 2.77  40 2.77  37 2.77  41 2.78
                            45 2.78  61 2.80  56 2.80  64 2.81
  39  0.334  0.082  0.156-  21 2.76  23 2.76  45 2.77  38 2.77  22 2.77  33 2.77  46 2.77  35 2.78
                            37 2.78  50 2.79  57 2.79  61 2.81
  40  0.834  0.833  0.155-  28 2.76  17 2.76  30 2.76  47 2.77  48 2.77  37 2.77  38 2.77  36 2.77
                            34 2.78  55 2.80  56 2.81  54 2.81
  41  0.584  0.583  0.156-  18 2.77  25 2.77  43 2.77  36 2.77  42 2.77  44 2.77  19 2.77  45 2.77
                            38 2.78  64 2.80  60 2.81  62 2.81
  42  0.585  0.332  0.155-  29 2.75  31 2.76  48 2.76  25 2.76  37 2.77  49 2.77  44 2.77  41 2.77
                            43 2.78  33 2.79  60 2.82  52 2.82
  43  0.334  0.583  0.155-  25 2.76  26 2.76  45 2.77  27 2.77  41 2.77  47 2.77  34 2.77  49 2.78
                            33 2.78  42 2.78  53 2.79  62 2.82
  44  0.834  0.333  0.155-  24 2.76  29 2.76  46 2.77  18 2.77  42 2.77  48 2.77  36 2.77  41 2.77
                            35 2.78  58 2.79  60 2.81  59 2.81
  45  0.334  0.833  0.156-  43 2.77  19 2.77  26 2.77  39 2.77  23 2.77  47 2.77  41 2.77  46 2.77
                            38 2.78  63 2.80  61 2.80  62 2.82
  46  0.083  0.083  0.155-  32 2.76  23 2.76  24 2.76  44 2.77  48 2.77  47 2.77  39 2.77  45 2.77
                            35 2.78  57 2.79  59 2.81  63 2.81
  47  0.083  0.833  0.155-  28 2.76  26 2.76  32 2.76  40 2.77  48 2.77  46 2.77  45 2.77  43 2.77
                            34 2.78  53 2.80  54 2.81  63 2.81
  48  0.834  0.083  0.156-  42 2.76  47 2.77  37 2.77  32 2.77  40 2.77  46 2.77  30 2.77  44 2.77
                            29 2.77  59 2.80  52 2.80  54 2.80
  49  0.420  0.415  0.233-  66 2.65  60 2.75  52 2.76  42 2.77  62 2.77  33 2.77  43 2.78  50 2.80
                            53 2.80  51 2.80
  50  0.420  0.163  0.235-  56 2.75  61 2.76  52 2.77  37 2.79  57 2.79  51 2.79  39 2.79  49 2.80
                            33 2.80
  51  0.168  0.415  0.237-  68 2.63  67 2.71  57 2.79  50 2.79  58 2.79  55 2.80  49 2.80  53 2.80
                            35 2.82  33 2.83  34 2.84
  52  0.668  0.165  0.235-  49 2.76  54 2.77  59 2.77  50 2.77  56 2.77  60 2.77  48 2.80  37 2.81
                            42 2.82
  53  0.168  0.667  0.234-  63 2.75  54 2.76  62 2.76  34 2.79  43 2.79  55 2.79  47 2.80  49 2.80
                            51 2.80
  54  0.918  0.916  0.235-  53 2.76  55 2.77  52 2.77  59 2.77  56 2.77  63 2.77  48 2.80  47 2.81
                            40 2.81
  55  0.916  0.667  0.235-  56 2.75  64 2.76  54 2.77  58 2.79  34 2.79  53 2.79  51 2.80  36 2.80
                            40 2.80
  56  0.668  0.915  0.235-  50 2.75  55 2.75  54 2.77  52 2.77  64 2.77  61 2.77  38 2.80  40 2.81
                            37 2.81
  57  0.168  0.163  0.235-  63 2.75  61 2.76  59 2.76  51 2.79  46 2.79  50 2.79  39 2.79  35 2.79
                            58 2.80
  58  0.916  0.416  0.235-  60 2.75  64 2.76  59 2.76  55 2.79  35 2.79  51 2.79  44 2.79  57 2.80
                            36 2.80
  59  0.918  0.165  0.235-  57 2.76  58 2.76  52 2.77  54 2.77  60 2.77  63 2.77  48 2.80  46 2.81
                            44 2.81
  60  0.668  0.415  0.235-  58 2.75  49 2.75  59 2.77  64 2.77  62 2.77  52 2.77  41 2.81  44 2.81
                            42 2.82
  61  0.418  0.915  0.235-  62 2.76  64 2.76  50 2.76  57 2.76  63 2.77  56 2.77  38 2.80  45 2.80
                            39 2.81
  62  0.418  0.666  0.235-  61 2.76  64 2.76  53 2.76  49 2.77  63 2.77  60 2.77  41 2.81  45 2.82
                            43 2.82
  63  0.168  0.915  0.235-  53 2.75  57 2.75  62 2.77  54 2.77  61 2.77  59 2.77  45 2.80  47 2.81
                            46 2.81
  64  0.667  0.666  0.235-  61 2.76  58 2.76  62 2.76  55 2.76  60 2.77  56 2.77  41 2.80  36 2.80
                            38 2.81
  65  0.475  0.353  0.331-  69 0.98  66 1.54  67 2.18
  66  0.396  0.509  0.319-  69 0.98  65 1.54  67 2.17  49 2.65
  67  0.252  0.431  0.323-  70 1.01  68 1.60  66 2.17  65 2.18  51 2.71
  68  0.086  0.511  0.321-  70 0.98  67 1.60  51 2.63
  69  0.391  0.441  0.339-  65 0.98  66 0.98
  70  0.169  0.422  0.314-  68 0.98  67 1.01
  71  0.531  0.465  0.404-
  72  0.285  0.593  0.430-
  73  0.398  0.476  0.410-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    3092.6663

  direct lattice vectors                    reciprocal lattice vectors
    11.086900000  0.000000000  0.000000000     0.090196538 -0.052074996  0.000000000
     5.543450000  9.601537050  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410010     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086900000 11.086900001 29.052410010     0.104149991  0.104149991  0.034420552

  position of ions in fractional coordinates (direct lattice)
     0.666660220  0.666672170  0.999959840
     0.416666980  0.916665230  0.999959320
     0.416666970  0.666672300  0.999960030
     0.166663930  0.916670470  0.999952930
     0.916662130  0.416665650  0.999961970
     0.916656560  0.166664190  0.999953210
     0.666666150  0.416666240  0.999953530
     0.166661480  0.166667720  0.999961350
     0.916657630  0.916682070  0.999954430
     0.916658770  0.666677160  0.999961350
     0.666665080  0.916670700  0.999954150
     0.166662880  0.666676110  0.999961200
     0.666678070  0.166663310  0.999953400
     0.416672040  0.416667210  0.999961080
     0.416672580  0.166663750  0.999961500
     0.166664000  0.416668930  0.999957760
     0.750001600  0.749981530  0.077930590
     0.750002580  0.500002280  0.077929190
     0.500001290  0.749991680  0.077940010
     0.000035580  0.499970490  0.077955660
     0.499989470  0.999992950  0.077929650
     0.249971520  0.250026120  0.077951900
     0.250007470  0.999997810  0.077927070
     0.000030600  0.250023120  0.077942950
     0.499996720  0.500005980  0.077926530
     0.250005800  0.749995870  0.077927890
     0.249978780  0.499977260  0.077946000
     0.000018890  0.749951200  0.077934580
     0.750017530  0.249980140  0.077928420
     0.750001900  0.000004670  0.077928380
     0.499956690  0.250010780  0.077933630
     0.999991850  0.000007420  0.077925480
     0.332584040  0.333070690  0.156121340
     0.084167510  0.582048340  0.156321110
     0.084437020  0.333469760  0.156615870
     0.833588980  0.582905540  0.155696840
     0.584083780  0.082932100  0.155466500
     0.583997620  0.832782350  0.155615430
     0.333933830  0.082363540  0.155610160
     0.834016730  0.832899270  0.155434390
     0.583869930  0.582532340  0.155733960
     0.584525020  0.332146910  0.155251310
     0.333785810  0.583264670  0.155481070
     0.834166780  0.332556600  0.155459350
     0.333670210  0.832762290  0.155662920
     0.083474460  0.083031340  0.155442310
     0.083264160  0.833199130  0.155354880
     0.833855830  0.082741800  0.155829380
     0.419965840  0.415126240  0.233397710
     0.419684840  0.162990330  0.234522560
     0.167816630  0.414678440  0.237012270
     0.668164060  0.165052030  0.235225800
     0.167659320  0.667494920  0.234451190
     0.917544550  0.915584550  0.234993240
     0.915772250  0.667082470  0.234749700
     0.667913160  0.915239360  0.234898130
     0.167925040  0.163109660  0.234617950
     0.915514480  0.415637730  0.234758630
     0.917542540  0.165326480  0.234979140
     0.667999580  0.415341310  0.235058010
     0.418032420  0.914679910  0.234938200
     0.417924190  0.665623330  0.235347470
     0.167667200  0.915287900  0.234873840
     0.667194550  0.665598540  0.235025330
     0.474856800  0.352934010  0.330676110
     0.396333290  0.509255540  0.318515560
     0.252110500  0.431302870  0.323252390
     0.086010810  0.511267270  0.320815950
     0.391212270  0.440733620  0.338713960
     0.169115540  0.422138510  0.313789640
     0.531479270  0.464650780  0.403893490
     0.285055730  0.592535230  0.430305940
     0.397603880  0.476309160  0.409587360

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.030065513 -0.017358332  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.034716664  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.034420552     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.034716664  0.034716664  0.034420552

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030066 -0.017358  0.000000      2.000000
  0.030066  0.017358  0.000000      2.000000
  0.000000  0.034717  0.000000      2.000000
 -0.030066  0.052075  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    448
   number of dos      NEDOS =    301   number of ions     NIONS =     73
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 995328
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 156123
   dimension x,y,z NGX =    72 NGY =   72 NGZ =  192
   dimension x,y,z NGXF=   144 NGYF=  144 NGZF=  384
   support grid    NGXF=   288 NGYF=  288 NGZF=  768
   ions per type =              64   4   4   1
   NGX,Y,Z   is equivalent  to a cutoff of  10.80, 10.80, 10.99 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.59, 21.59, 21.97 a.u.

 SYSTEM =  1                                       
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  400.0 eV  29.40 Ry    5.42 a.u.  18.08 18.08 47.38*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   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   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    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 = 0.63E+47 mass=  -0.281E-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 = 195.08  1.00 16.00 32.07
  Ionic Valenz
   ZVAL   =  10.00  1.00  6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.30  1.02  0.32  0.73
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     674.0000    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 =     1;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.37       285.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.985183  1.861727 13.205630  0.970586
  Thomas-Fermi vector in A             =   2.116472
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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 =     1    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
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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          111
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     3092.67
      direct lattice vectors                 reciprocal lattice vectors
    11.086900000  0.000000000  0.000000000     0.090196538 -0.052074996  0.000000000
     5.543450000  9.601537050  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410010     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086900000 11.086900001 29.052410010     0.104149991  0.104149991  0.034420552


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.03006551 -0.01735833  0.00000000       0.222
   0.03006551  0.01735833  0.00000000       0.222
   0.00000000  0.03471666  0.00000000       0.222
  -0.03006551  0.05207500  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333 -0.00000000  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666022  0.66667217  0.99995984
   0.41666698  0.91666523  0.99995932
   0.41666697  0.66667230  0.99996003
   0.16666393  0.91667047  0.99995293
   0.91666213  0.41666565  0.99996197
   0.91665656  0.16666419  0.99995321
   0.66666615  0.41666624  0.99995353
   0.16666148  0.16666772  0.99996135
   0.91665763  0.91668207  0.99995443
   0.91665877  0.66667716  0.99996135
   0.66666508  0.91667070  0.99995415
   0.16666288  0.66667611  0.99996120
   0.66667807  0.16666331  0.99995340
   0.41667204  0.41666721  0.99996108
   0.41667258  0.16666375  0.99996150
   0.16666400  0.41666893  0.99995776
   0.75000160  0.74998153  0.07793059
   0.75000258  0.50000228  0.07792919
   0.50000129  0.74999168  0.07794001
   0.00003558  0.49997049  0.07795566
   0.49998947  0.99999295  0.07792965
   0.24997152  0.25002612  0.07795190
   0.25000747  0.99999781  0.07792707
   0.00003060  0.25002312  0.07794295
   0.49999672  0.50000598  0.07792653
   0.25000580  0.74999587  0.07792789
   0.24997878  0.49997726  0.07794600
   0.00001889  0.74995120  0.07793458
   0.75001753  0.24998014  0.07792842
   0.75000190  0.00000467  0.07792838
   0.49995669  0.25001078  0.07793363
   0.99999185  0.00000742  0.07792548
   0.33258404  0.33307069  0.15612134
   0.08416751  0.58204834  0.15632111
   0.08443702  0.33346976  0.15661587
   0.83358898  0.58290554  0.15569684
   0.58408378  0.08293210  0.15546650
   0.58399762  0.83278235  0.15561543
   0.33393383  0.08236354  0.15561016
   0.83401673  0.83289927  0.15543439
   0.58386993  0.58253234  0.15573396
   0.58452502  0.33214691  0.15525131
   0.33378581  0.58326467  0.15548107
   0.83416678  0.33255660  0.15545935
   0.33367021  0.83276229  0.15566292
   0.08347446  0.08303134  0.15544231
   0.08326416  0.83319913  0.15535488
   0.83385583  0.08274180  0.15582938
   0.41996584  0.41512624  0.23339771
   0.41968484  0.16299033  0.23452256
   0.16781663  0.41467844  0.23701227
   0.66816406  0.16505203  0.23522580
   0.16765932  0.66749492  0.23445119
   0.91754455  0.91558455  0.23499324
   0.91577225  0.66708247  0.23474970
   0.66791316  0.91523936  0.23489813
   0.16792504  0.16310966  0.23461795
   0.91551448  0.41563773  0.23475863
   0.91754254  0.16532648  0.23497914
   0.66799958  0.41534131  0.23505801
   0.41803242  0.91467991  0.23493820
   0.41792419  0.66562333  0.23534747
   0.16766720  0.91528790  0.23487384
   0.66719455  0.66559854  0.23502533
   0.47485680  0.35293401  0.33067611
   0.39633329  0.50925554  0.31851556
   0.25211050  0.43130287  0.32325239
   0.08601081  0.51126727  0.32081595
   0.39121227  0.44073362  0.33871396
   0.16911554  0.42213851  0.31378964
   0.53147927  0.46465078  0.40389349
   0.28505573  0.59253523  0.43030594
   0.39760388  0.47630916  0.40958736
 
 position of ions in cartesian coordinates  (Angst):
  11.08685903  6.40107754 29.05124327
   9.70103301  8.80139517 29.05122816
   8.31520959  6.40107879 29.05124879
   6.92930324  8.80144548 29.05104251
  12.47270657  4.00063068 29.05130515
  11.08677422  1.60023240 29.05105065
   9.70102941  4.00063634 29.05105994
   2.77167334  1.60026629 29.05128713
  15.24447270  8.80155686 29.05108609
  13.85859562  6.40112545 29.05128713
  12.47276727  8.80144769 29.05107796
   5.54346037  6.40111537 29.05128278
   8.31528282  1.60022395 29.05105617
   6.92937509  4.00064565 29.05127929
   5.54349939  1.60022817 29.05129149
   4.15757048  4.00066217 29.05118284
  12.47267785  7.20097545  2.26407145
  11.08694124  4.80079042  2.26403078
   9.70100568  7.20107290  2.26434513
   2.77195588  4.80048518  2.26479980
  11.08674417  9.60146936  2.26404414
   4.15741654  2.40063505  2.26469056
   8.31524568  9.60151602  2.26396919
   1.38632992  2.40060625  2.26443054
   8.31517178  4.80082594  2.26395350
   6.92935391  7.20111313  2.26399301
   5.54308868  4.80055019  2.26451915
   4.15752641  7.20068423  2.26418737
   9.70112176  2.40019358  2.26400841
   8.31522195  0.00004484  2.26400725
   6.92889208  2.40048777  2.26415977
  11.08685077  0.00007124  2.26392300
   5.53368671  3.19799057  4.53570118
   4.15971264  5.58855870  4.54150498
   2.78471774  3.20182226  4.55006847
  12.47322538  5.59678914  4.52336843
   6.93540841  0.79627563  4.51667650
  11.09121053  7.99599059  4.52100328
   4.15886915  0.79081658  4.52085017
  13.86379554  7.99711320  4.51574363
   9.70254643  5.59320585  4.52444686
   8.32181023  3.18912086  4.51042471
   6.93394843  5.60023734  4.51709979
  11.09183456  3.19305452  4.51646878
   8.31574437  7.99579798  4.52238298
   1.38575307  0.79722849  4.51597372
   5.54193913  7.99999232  4.51343367
   9.70355123  0.79444846  4.52721904
   6.95735083  3.98584997  6.78076597
   5.55653260  1.56495769  6.81344557
   4.15931539  3.98155041  6.88577765
   8.32282579  1.58475318  6.83387639
   5.55904683  6.40897721  6.81137210
  15.24822185  8.79101898  6.82711996
  13.85101368  6.40501705  6.82004453
  12.47867004  8.78770462  6.82435678
   2.76595837  1.56610344  6.81621688
  12.45428446  3.99076106  6.82030397
  11.08918146  1.58738832  6.82671032
   9.70846833  3.98791498  6.82900168
   9.70516598  8.78233304  6.82552091
   8.32333335  6.39100706  6.83741119
   6.93276219  8.78817068  6.82365110
  11.08683148  6.39076904  6.82805225
   7.22116189  3.38870897  9.60693793
   7.21714018  4.88963594  9.25364464
   5.18602980  4.14117049  9.39126097
   3.78777780  4.90895164  9.32047652
   6.78051610  4.23172018  9.84045684
   4.21507080  4.05317854  9.11634528
   8.46822588  4.46136168 11.73407927
   6.44507379  5.68924896 12.50142460
   7.04859047  4.57330005 11.89949992
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   56231
 k-point   2 :   0.3333-0.0000 0.0000  plane waves:   56149
 k-point   3 :   0.3333 0.3333 0.0000  plane waves:   56149
 k-point   4 :   0.0000 0.3333 0.0000  plane waves:   56149
 k-point   5 :  -0.3333 0.3333 0.0000  plane waves:   56196

 maximum and minimum number of plane-waves per node :      3542     3485

 maximum number of plane-waves:     56231
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=   47
   IXMIN=  -18   IYMIN=  -18   IZMIN=  -47

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    80 to avoid them
 WARNING: aliasing errors must be expected set NGY to    80 to avoid them
 NGZ is ok and might be reduce to   192

 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   106677. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14248. kBytes
   fftplans  :      13814. kBytes
   grid      :      16204. kBytes
   one-center:        155. kBytes
   wavefun   :      32256. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 95
  (NGX  =144   NGY  =144   NGZ  =384)
  gives a total of 130055 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     674.0000000 magnetization      73.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4764 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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




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


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

 eigenvalue-minimisations  :  9008
 total energy-change (2. order) : 0.4226131E+04  (-0.2538946E+05)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   248,
 dipolmoment           0.000000      0.000000     -0.000281 electrons x Angstroem
 Tr[quadrupol]    -14409.112391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004248 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64793149
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400512.62520413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.70386705
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00092655
  eigenvalues    EBANDS =      2456.50394987
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4226.13078267 eV

  energy without entropy =     4226.12985612  energy(sigma->0) =     4226.13047382


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




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


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

 eigenvalue-minimisations  : 11008
 total energy-change (2. order) :-0.4330170E+04  (-0.3931468E+04)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   248,
 dipolmoment           0.000000      0.000000     -0.000281 electrons x Angstroem
 Tr[quadrupol]    -14409.112391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004248 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64793149
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400512.62520413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.70386705
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =        -0.00084361
  eigenvalues    EBANDS =     -1873.66439886
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -104.03933622 eV

  energy without entropy =     -104.03849261  energy(sigma->0) =     -104.03905502


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




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


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

 eigenvalue-minimisations  : 10328
 total energy-change (2. order) :-0.3218736E+03  (-0.3013730E+03)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   248,
 dipolmoment           0.000000      0.000000     -0.000281 electrons x Angstroem
 Tr[quadrupol]    -14409.112391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004248 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64793149
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400512.62520413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.70386705
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01406337
  eigenvalues    EBANDS =     -2195.55293324
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -425.91296362 eV

  energy without entropy =     -425.92702699  energy(sigma->0) =     -425.91765141


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




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


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

 eigenvalue-minimisations  : 10888
 total energy-change (2. order) :-0.8460479E+01  (-0.8357670E+01)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   248,
 dipolmoment           0.000000      0.000000     -0.000281 electrons x Angstroem
 Tr[quadrupol]    -14409.112391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004248 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64793149
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400512.62520413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.70386705
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01840771
  eigenvalues    EBANDS =     -2204.01775668
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.37344272 eV

  energy without entropy =     -434.39185043  energy(sigma->0) =     -434.37957862


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




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


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

 eigenvalue-minimisations  : 11200
 total energy-change (2. order) :-0.2834027E+00  (-0.2826585E+00)
 number of electron     674.0000014 magnetization      69.7982781
 augmentation part      188.7459605 magnetization      54.5608559

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   248,
 dipolmoment           0.000000      0.000000     -0.000281 electrons x Angstroem
 Tr[quadrupol]    -14409.112391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10278E+02    rms(broyden)= 0.10278E+02
  rms(prec ) = 0.10342E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64793149
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400512.62520413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.70386705
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01845976
  eigenvalues    EBANDS =     -2204.30121144
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.65684543 eV

  energy without entropy =     -434.67530519  energy(sigma->0) =     -434.66299868


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




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


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

 eigenvalue-minimisations  :  9703
 total energy-change (2. order) : 0.5581994E+02  (-0.1095640E+02)
 number of electron     674.0000015 magnetization      66.3807149
 augmentation part      198.5166797 magnetization      48.5069691

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000      0.255772 electrons x Angstroem
 Tr[quadrupol]    -14399.257397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001914 eV
 added-field ion interaction          4.634048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69511E+01    rms(broyden)= 0.69509E+01
  rms(prec ) = 0.71943E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0705
  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.28431391
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399782.48147208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       379.25699915
  PAW double counting   =     52340.76235883   -50632.33426334
  entropy T*S    EENTRO =         0.00455463
  eigenvalues    EBANDS =     -2801.37678923
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -378.83691000 eV

  energy without entropy =     -378.84146462  energy(sigma->0) =     -378.83842821


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




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


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

 eigenvalue-minimisations  : 10427
 total energy-change (2. order) :-0.2256448E+03  (-0.2487598E+02)
 number of electron     674.0000014 magnetization      64.3093060
 augmentation part      189.5230411 magnetization      46.0545588

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -3.896225 electrons x Angstroem
 Tr[quadrupol]    -14415.682207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.444116 eV
 added-field ion interaction        -82.216245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11258E+02    rms(broyden)= 0.11258E+02
  rms(prec ) = 0.14019E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  1.3456  0.2786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1270.99181826
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400534.54005239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       366.04617804
  PAW double counting   =     57825.76541521   -56163.84619880
  entropy T*S    EENTRO =         0.01463150
  eigenvalues    EBANDS =     -2127.96092972
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -604.48174975 eV

  energy without entropy =     -604.49638125  energy(sigma->0) =     -604.48662692


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




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


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

 eigenvalue-minimisations  : 10301
 total energy-change (2. order) : 0.7975556E+02  (-0.1163188E+02)
 number of electron     674.0000016 magnetization      62.5562467
 augmentation part      198.4823202 magnetization      48.7327044

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      3.780060 electrons x Angstroem
 Tr[quadrupol]    -14416.282506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.418028 eV
 added-field ion interaction        136.156586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91863E+01    rms(broyden)= 0.91853E+01
  rms(prec ) = 0.11213E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  1.6079  0.4241  0.1749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1489.39073715
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400115.87006518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.95526884
  PAW double counting   =     60481.21030119   -58849.01667440
  entropy T*S    EENTRO =         0.00036458
  eigenvalues    EBANDS =     -2657.44350733
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -524.72618702 eV

  energy without entropy =     -524.72655160  energy(sigma->0) =     -524.72630854


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




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


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

 eigenvalue-minimisations  : 10150
 total energy-change (2. order) : 0.1346818E+03  (-0.4963115E+01)
 number of electron     674.0000015 magnetization      60.1928188
 augmentation part      201.6950995 magnetization      46.1721344

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.563315 electrons x Angstroem
 Tr[quadrupol]    -14403.219779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009283 eV
 added-field ion interaction        -18.609699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39504E+01    rms(broyden)= 0.39491E+01
  rms(prec ) = 0.51030E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  1.8930  0.6250  0.4367  0.1389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.03319681
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399835.43226882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.09164237
  PAW double counting   =     62104.69314526   -60489.40358632
  entropy T*S    EENTRO =        -0.01359161
  eigenvalues    EBANDS =     -2634.06030504
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -390.04437922 eV

  energy without entropy =     -390.03078761  energy(sigma->0) =     -390.03984869


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




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


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

 eigenvalue-minimisations  : 10223
 total energy-change (2. order) :-0.1061122E+02  (-0.3175757E+01)
 number of electron     674.0000016 magnetization      58.8880338
 augmentation part      200.1948312 magnetization      42.8910412

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.632091 electrons x Angstroem
 Tr[quadrupol]    -14417.975241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011689 eV
 added-field ion interaction         20.881790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46857E+01    rms(broyden)= 0.46854E+01
  rms(prec ) = 0.59834E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  2.0447  0.7420  0.3671  0.3671  0.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1374.52228095
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400207.67114234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.45090905
  PAW double counting   =     62472.09907309   -60850.96458659
  entropy T*S    EENTRO =        -0.00851557
  eigenvalues    EBANDS =     -2317.13100526
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -400.65559853 eV

  energy without entropy =     -400.64708295  energy(sigma->0) =     -400.65276000


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




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


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

 eigenvalue-minimisations  :  9826
 total energy-change (2. order) : 0.2475128E+02  (-0.9558438E+00)
 number of electron     674.0000015 magnetization      57.5302616
 augmentation part      200.8203005 magnetization      40.8963371

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000     -0.462196 electrons x Angstroem
 Tr[quadrupol]    -14412.573521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006250 eV
 added-field ion interaction         -8.374010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15239E+01    rms(broyden)= 0.15237E+01
  rms(prec ) = 0.16332E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  1.9908  0.7282  0.7282  0.1327  0.2969  0.2969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1345.27191955
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400119.56884172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.56004555
  PAW double counting   =     62894.34775368   -61276.99872848
  entropy T*S    EENTRO =        -0.00256170
  eigenvalues    EBANDS =     -2347.56129703
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -375.90432201 eV

  energy without entropy =     -375.90176031  energy(sigma->0) =     -375.90346811


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




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


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

 eigenvalue-minimisations  : 10430
 total energy-change (2. order) :-0.1717521E+01  (-0.2846389E+00)
 number of electron     674.0000015 magnetization      56.2730113
 augmentation part      200.8911205 magnetization      39.6622809

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000      0.080620 electrons x Angstroem
 Tr[quadrupol]    -14411.116539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000190 eV
 added-field ion interaction          1.460656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15243E+01    rms(broyden)= 0.15243E+01
  rms(prec ) = 0.17880E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  2.0425  0.7361  0.7361  0.5781  0.2907  0.2907  0.1323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1355.11264543
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400082.56749129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.26553086
  PAW double counting   =     62843.78913839   -61224.37426572
  entropy T*S    EENTRO =         0.00493990
  eigenvalues    EBANDS =     -2397.89972843
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -377.62184272 eV

  energy without entropy =     -377.62678262  energy(sigma->0) =     -377.62348936


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




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


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

 eigenvalue-minimisations  : 10192
 total energy-change (2. order) :-0.1682627E+01  (-0.1478995E+00)
 number of electron     674.0000015 magnetization      54.4267422
 augmentation part      200.9191438 magnetization      38.5285407

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000      0.122464 electrons x Angstroem
 Tr[quadrupol]    -14409.159823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000439 eV
 added-field ion interaction          2.218782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13019E+01    rms(broyden)= 0.13018E+01
  rms(prec ) = 0.13918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  2.1133  0.8434  0.8434  0.7429  0.3093  0.3093  0.1323  0.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1355.87052272
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400042.58812456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.86647689
  PAW double counting   =     62953.71626643   -61334.93191816
  entropy T*S    EENTRO =        -0.00823629
  eigenvalues    EBANDS =     -2438.27684495
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -379.30446979 eV

  energy without entropy =     -379.29623350  energy(sigma->0) =     -379.30172436


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




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


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

 eigenvalue-minimisations  : 10215
 total energy-change (2. order) :-0.2446129E+01  (-0.8476922E-01)
 number of electron     674.0000015 magnetization      51.5099779
 augmentation part      200.8507113 magnetization      35.4981890

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000      0.230216 electrons x Angstroem
 Tr[quadrupol]    -14407.910257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001551 eV
 added-field ion interaction          5.544785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97840E+00    rms(broyden)= 0.97837E+00
  rms(prec ) = 0.10120E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  2.2004  0.9166  0.9166  0.9541  0.4946  0.1323  0.2998  0.2998  0.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.19541379
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400026.05682076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       365.73959115
  PAW double counting   =     63087.22699620   -61469.18791851
  entropy T*S    EENTRO =        -0.00254185
  eigenvalues    EBANDS =     -2457.71270689
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.75059874 eV

  energy without entropy =     -381.74805689  energy(sigma->0) =     -381.74975145


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




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


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

 eigenvalue-minimisations  : 10389
 total energy-change (2. order) :-0.4156301E+01  (-0.6252736E-01)
 number of electron     674.0000015 magnetization      49.2565772
 augmentation part      200.7133189 magnetization      33.5170494

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.355164 electrons x Angstroem
 Tr[quadrupol]    -14407.232909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003690 eV
 added-field ion interaction          9.613859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98328E+00    rms(broyden)= 0.98325E+00
  rms(prec ) = 0.11072E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  2.1310  1.2158  0.7930  0.7930  0.6074  0.6074  0.2951  0.2951  0.1323  0.2074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.26234798
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400031.71013086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.16448038
  PAW double counting   =     63155.11543628   -61537.08360697
  entropy T*S    EENTRO =        -0.01221189
  eigenvalues    EBANDS =     -2457.69060260
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -385.90689953 eV

  energy without entropy =     -385.89468764  energy(sigma->0) =     -385.90282890


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




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


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

 eigenvalue-minimisations  : 10919
 total energy-change (2. order) :-0.2600087E+01  (-0.8292003E-01)
 number of electron     674.0000015 magnetization      45.9344601
 augmentation part      200.4583482 magnetization      30.8681254

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.411183 electrons x Angstroem
 Tr[quadrupol]    -14407.426693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004946 eV
 added-field ion interaction         12.357056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90048E+00    rms(broyden)= 0.90046E+00
  rms(prec ) = 0.10080E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  2.0121  2.0121  0.8800  0.7803  0.7803  0.5941  0.1323  0.3015  0.3015  0.2557
  0.2123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.00428898
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400052.70736075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.01672591
  PAW double counting   =     63055.85507969   -61436.19925842
  entropy T*S    EENTRO =        -0.00552295
  eigenvalues    EBANDS =     -2442.51832668
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.50698607 eV

  energy without entropy =     -388.50146312  energy(sigma->0) =     -388.50514508


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




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


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

 eigenvalue-minimisations  : 11606
 total energy-change (2. order) :-0.4153579E+01  (-0.1381347E+00)
 number of electron     674.0000015 magnetization      43.4834608
 augmentation part      200.2164018 magnetization      29.4394748

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000      0.447223 electrons x Angstroem
 Tr[quadrupol]    -14408.255451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005851 eV
 added-field ion interaction         24.114926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68137E+00    rms(broyden)= 0.68134E+00
  rms(prec ) = 0.72092E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  2.1557  2.1557  0.8158  0.8158  0.8645  0.6312  0.1323  0.3129  0.3129  0.3351
  0.2569  0.2065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1377.76125464
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400076.13797817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       359.57124920
  PAW double counting   =     62871.21295078   -61249.16798470
  entropy T*S    EENTRO =        -0.01025671
  eigenvalues    EBANDS =     -2434.93718785
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -392.66056467 eV

  energy without entropy =     -392.65030796  energy(sigma->0) =     -392.65714577


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




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


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

 eigenvalue-minimisations  : 11031
 total energy-change (2. order) :-0.2961645E+01  (-0.6248742E-01)
 number of electron     674.0000015 magnetization      39.9485556
 augmentation part      200.1575055 magnetization      26.8311697

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.437496 electrons x Angstroem
 Tr[quadrupol]    -14408.514743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005600 eV
 added-field ion interaction         19.674467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62735E+00    rms(broyden)= 0.62733E+00
  rms(prec ) = 0.64616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7514
  2.2815  2.2815  0.8460  0.8460  0.7604  0.7604  0.4181  0.4181  0.1323  0.2948
  0.2948  0.2099  0.2244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1373.32104754
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400089.00936305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       357.45497232
  PAW double counting   =     62798.84636792   -61176.17332698
  entropy T*S    EENTRO =        -0.01710035
  eigenvalues    EBANDS =     -2419.09219505
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -395.62220951 eV

  energy without entropy =     -395.60510916  energy(sigma->0) =     -395.61650940


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




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


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

 eigenvalue-minimisations  : 11654
 total energy-change (2. order) :-0.3262673E+01  (-0.9290105E-01)
 number of electron     674.0000015 magnetization      36.0297045
 augmentation part      200.1378858 magnetization      24.0490854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.429366 electrons x Angstroem
 Tr[quadrupol]    -14409.539889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005393 eV
 added-field ion interaction         21.870997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66892E+00    rms(broyden)= 0.66890E+00
  rms(prec ) = 0.75083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.5705  2.5705  1.0413  1.0413  0.7755  0.7755  0.6528  0.5742  0.1323  0.2977
  0.2977  0.2718  0.2144  0.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1375.51778296
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400108.18316533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       355.21946788
  PAW double counting   =     62750.52588786   -61127.73539206
  entropy T*S    EENTRO =        -0.01679957
  eigenvalues    EBANDS =     -2403.26005233
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -398.88488245 eV

  energy without entropy =     -398.86808288  energy(sigma->0) =     -398.87928259


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




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


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

 eigenvalue-minimisations  : 11914
 total energy-change (2. order) :-0.2850451E+01  (-0.1035800E+00)
 number of electron     674.0000015 magnetization      30.7031361
 augmentation part      200.0751338 magnetization      20.2008399

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.371138 electrons x Angstroem
 Tr[quadrupol]    -14409.838714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004030 eV
 added-field ion interaction         17.797648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58248E+00    rms(broyden)= 0.58247E+00
  rms(prec ) = 0.62304E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9093
  4.3047  2.3178  1.1732  1.1732  0.7870  0.7870  0.8220  0.5367  0.1323  0.3444
  0.2984  0.2984  0.2539  0.2094  0.2005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1371.44579762
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400119.27582338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       353.21811198
  PAW double counting   =     62741.99792622   -61119.50642468
  entropy T*S    EENTRO =        -0.00889501
  eigenvalues    EBANDS =     -2388.65341471
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -401.73533381 eV

  energy without entropy =     -401.72643881  energy(sigma->0) =     -401.73236881


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




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


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

 eigenvalue-minimisations  : 12542
 total energy-change (2. order) :-0.4086380E+01  (-0.1606757E+00)
 number of electron     674.0000015 magnetization      23.9149948
 augmentation part      199.9587248 magnetization      15.4502659

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.282962 electrons x Angstroem
 Tr[quadrupol]    -14410.061235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002342 eV
 added-field ion interaction         11.880699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53619E+00    rms(broyden)= 0.53618E+00
  rms(prec ) = 0.55691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9974
  5.9023  2.3084  1.3268  1.3268  0.7977  0.7977  0.8356  0.5364  0.4380  0.1323
  0.3017  0.3017  0.2963  0.2481  0.2085  0.1998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.53053665
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400126.99155540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       350.25333755
  PAW double counting   =     62692.11820875   -61069.56738198
  entropy T*S    EENTRO =        -0.01952159
  eigenvalues    EBANDS =     -2376.19272584
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -405.82171371 eV

  energy without entropy =     -405.80219212  energy(sigma->0) =     -405.81520652


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




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


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

 eigenvalue-minimisations  : 12968
 total energy-change (2. order) :-0.3644639E+01  (-0.1847627E+00)
 number of electron     674.0000015 magnetization      21.0738045
 augmentation part      199.8681739 magnetization      15.4982534

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.174103 electrons x Angstroem
 Tr[quadrupol]    -14410.814887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000887 eV
 added-field ion interaction          6.790586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58763E+00    rms(broyden)= 0.58762E+00
  rms(prec ) = 0.61039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9601
  6.0765  2.3199  1.3604  1.3604  0.8015  0.8015  0.8236  0.5493  0.4152  0.3041
  0.3041  0.2867  0.1323  0.2489  0.2081  0.2007  0.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1360.44187896
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400133.70589063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.51023783
  PAW double counting   =     62584.06452875   -60961.22901812
  entropy T*S    EENTRO =        -0.02775872
  eigenvalues    EBANDS =     -2365.56771851
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.46635231 eV

  energy without entropy =     -409.43859358  energy(sigma->0) =     -409.45709940


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




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


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

 eigenvalue-minimisations  : 11151
 total energy-change (2. order) :-0.1321214E+01  (-0.3070577E-01)
 number of electron     674.0000015 magnetization      21.6074623
 augmentation part      199.8264545 magnetization      17.4165016

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.138810 electrons x Angstroem
 Tr[quadrupol]    -14411.276829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000564 eV
 added-field ion interaction          4.999899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56685E+00    rms(broyden)= 0.56685E+00
  rms(prec ) = 0.58255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9362
  6.1534  2.2862  1.3248  1.3248  0.7982  0.7982  0.8452  0.4120  0.5307  0.4608
  0.1323  0.3016  0.3016  0.3086  0.2539  0.2114  0.2114  0.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.65151463
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400137.45056986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.38307288
  PAW double counting   =     62538.08890664   -60915.16424210
  entropy T*S    EENTRO =        -0.02199795
  eigenvalues    EBANDS =     -2360.32163886
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.78756648 eV

  energy without entropy =     -410.76556853  energy(sigma->0) =     -410.78023383


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




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


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

 eigenvalue-minimisations  : 10444
 total energy-change (2. order) :-0.2857754E+00  (-0.2548539E-02)
 number of electron     674.0000015 magnetization      22.7617453
 augmentation part      199.8350011 magnetization      18.2939472

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.150767 electrons x Angstroem
 Tr[quadrupol]    -14411.184010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000665 eV
 added-field ion interaction          4.980757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57233E+00    rms(broyden)= 0.57233E+00
  rms(prec ) = 0.59000E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  6.1839  2.2544  1.1410  1.3253  1.3253  0.8016  0.8016  0.8529  0.5501  0.4023
  0.4023  0.1323  0.2952  0.2952  0.3073  0.2468  0.2091  0.1991  0.1690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.63227204
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400137.61398375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.07940597
  PAW double counting   =     62547.40173833   -60924.50072751
  entropy T*S    EENTRO =        -0.02387641
  eigenvalues    EBANDS =     -2360.09555867
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.07334185 eV

  energy without entropy =     -411.04946544  energy(sigma->0) =     -411.06538305


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




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


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

 eigenvalue-minimisations  : 10477
 total energy-change (2. order) : 0.3219959E+00  (-0.3508904E-02)
 number of electron     674.0000015 magnetization      22.0401715
 augmentation part      199.8526383 magnetization      16.9614190

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.168679 electrons x Angstroem
 Tr[quadrupol]    -14411.099453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000832 eV
 added-field ion interaction          5.572493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55783E+00    rms(broyden)= 0.55783E+00
  rms(prec ) = 0.57453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  6.0190  2.2439  1.8137  1.3334  1.3334  0.8041  0.8041  0.8426  0.5631  0.4055
  0.4055  0.1323  0.3280  0.2933  0.2933  0.2396  0.2396  0.2064  0.2020  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.22384027
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400138.40071413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.34636710
  PAW double counting   =     62566.26626865   -60943.44305150
  entropy T*S    EENTRO =        -0.02791372
  eigenvalues    EBANDS =     -2359.76353075
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.75134593 eV

  energy without entropy =     -410.72343222  energy(sigma->0) =     -410.74204136


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




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


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

 eigenvalue-minimisations  : 10201
 total energy-change (2. order) :-0.6074507E-01  (-0.8570979E-03)
 number of electron     674.0000015 magnetization      22.4921011
 augmentation part      199.8443128 magnetization      17.7810910

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.162067 electrons x Angstroem
 Tr[quadrupol]    -14411.161930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000768 eV
 added-field ion interaction          5.354049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56564E+00    rms(broyden)= 0.56564E+00
  rms(prec ) = 0.58389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9557
  5.8205  2.8689  2.2379  1.3475  1.3475  0.8063  0.8063  0.8325  0.5584  0.4373
  0.4373  0.1323  0.3927  0.3008  0.3008  0.3203  0.2938  0.2467  0.2090  0.1992
  0.1727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.00545995
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400138.25880282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.31484378
  PAW double counting   =     62557.65731751   -60934.79843417
  entropy T*S    EENTRO =        -0.02595565
  eigenvalues    EBANDS =     -2359.75390775
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.81209100 eV

  energy without entropy =     -410.78613535  energy(sigma->0) =     -410.80343912


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




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


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

 eigenvalue-minimisations  : 10285
 total energy-change (2. order) : 0.2438171E-01  (-0.2365998E-03)
 number of electron     674.0000015 magnetization      26.3278153
 augmentation part      199.8490709 magnetization      21.3813624

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.165301 electrons x Angstroem
 Tr[quadrupol]    -14411.125117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000799 eV
 added-field ion interaction          5.460904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56224E+00    rms(broyden)= 0.56224E+00
  rms(prec ) = 0.58009E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  5.6691  5.0940  2.2300  1.3944  1.3944  0.8250  0.8250  0.8280  0.7083  0.7083
  0.5115  0.5115  0.1323  0.3700  0.2981  0.2981  0.2973  0.2478  0.2245  0.2086
  0.1993  0.1743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.11228437
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400138.24134048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.33169264
  PAW double counting   =     62561.17633841   -60938.32392897
  entropy T*S    EENTRO =        -0.02721909
  eigenvalues    EBANDS =     -2359.86292433
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.78770929 eV

  energy without entropy =     -410.76049020  energy(sigma->0) =     -410.77863626


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




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


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

 eigenvalue-minimisations  : 15042
 total energy-change (2. order) : 0.5751406E-01  (-0.7643536E-02)
 number of electron     674.0000015 magnetization      34.1442021
 augmentation part      199.8744058 magnetization      27.0549153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.173209 electrons x Angstroem
 Tr[quadrupol]    -14410.875724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000878 eV
 added-field ion interaction          5.205347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55221E+00    rms(broyden)= 0.55220E+00
  rms(prec ) = 0.57672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2287
  9.0117  5.9262  2.1917  1.5318  1.5318  0.9225  0.9225  0.7916  0.7916  0.8320
  0.5327  0.5327  0.4269  0.1323  0.2983  0.2983  0.3104  0.2498  0.2498  0.2087
  0.1996  0.1935  0.1727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.85664873
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400137.26135184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.53623107
  PAW double counting   =     62579.57855145   -60956.73780298
  entropy T*S    EENTRO =        -0.02762613
  eigenvalues    EBANDS =     -2360.72223366
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.73019523 eV

  energy without entropy =     -410.70256909  energy(sigma->0) =     -410.72098652


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




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


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

 eigenvalue-minimisations  : 17201
 total energy-change (2. order) : 0.3762912E+00  (-0.3891017E-01)
 number of electron     674.0000015 magnetization      30.9808015
 augmentation part      199.8810994 magnetization      20.9926419

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.148508 electrons x Angstroem
 Tr[quadrupol]    -14410.817771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000645 eV
 added-field ion interaction          4.463022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70198E+00    rms(broyden)= 0.70196E+00
  rms(prec ) = 0.73172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1227
  7.1293  6.3357  2.1582  1.5360  1.5360  0.8815  0.8815  0.8018  0.8018  0.8425
  0.5392  0.5392  0.2490  0.4051  0.2985  0.2985  0.1323  0.3082  0.2501  0.2501
  0.2087  0.1994  0.1892  0.1729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.11455686
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400137.12714627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.65815477
  PAW double counting   =     62610.69376183   -60988.01120201
  entropy T*S    EENTRO =        -0.00637017
  eigenvalues    EBANDS =     -2360.72304720
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.35390405 eV

  energy without entropy =     -410.34753387  energy(sigma->0) =     -410.35178066


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




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


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

 eigenvalue-minimisations  : 13083
 total energy-change (2. order) :-0.6383161E+00  (-0.3688265E-02)
 number of electron     674.0000015 magnetization      23.3864022
 augmentation part      199.8867629 magnetization      14.1438726

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.141431 electrons x Angstroem
 Tr[quadrupol]    -14410.973894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000585 eV
 added-field ion interaction          4.250346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61152E+00    rms(broyden)= 0.61152E+00
  rms(prec ) = 0.64494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1044
  8.9554  2.4505  2.4505  2.0164  1.6694  1.6694  0.8048  0.8048  0.8151  0.8151
  0.7688  0.7688  0.5178  0.4719  0.1323  0.3513  0.2988  0.2988  0.2922  0.2529
  0.2434  0.2088  0.1993  0.1740  0.1790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.90194069
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400137.40956072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.80907689
  PAW double counting   =     62593.54316651   -60970.87790996
  entropy T*S    EENTRO =        -0.01539526
  eigenvalues    EBANDS =     -2359.99092643
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.99222015 eV

  energy without entropy =     -410.97682489  energy(sigma->0) =     -410.98708840


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




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


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

 eigenvalue-minimisations  : 16949
 total energy-change (2. order) :-0.9071283E+00  (-0.3930639E-01)
 number of electron     674.0000015 magnetization      17.9953617
 augmentation part      199.8793967 magnetization      12.0230760

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.097345 electrons x Angstroem
 Tr[quadrupol]    -14411.539393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000277 eV
 added-field ion interaction          3.215904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64869E+00    rms(broyden)= 0.64868E+00
  rms(prec ) = 0.68552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
 10.3892  2.9551  2.9551  2.0693  1.7241  1.7241  0.9356  0.9356  0.8023  0.8023
  0.6998  0.6998  0.5452  0.4175  0.4175  0.1323  0.2994  0.2994  0.3044  0.3044
  0.2475  0.2414  0.2087  0.1993  0.1733  0.1804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.86780658
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400132.23526575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.52573083
  PAW double counting   =     62577.62499791   -60955.58177450
  entropy T*S    EENTRO =        -0.03202579
  eigenvalues    EBANDS =     -2363.11620591
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.89934848 eV

  energy without entropy =     -411.86732269  energy(sigma->0) =     -411.88867321


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




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


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

 eigenvalue-minimisations  : 16224
 total energy-change (2. order) :-0.1078299E+01  (-0.1691064E-01)
 number of electron     674.0000015 magnetization       8.6202122
 augmentation part      199.8844171 magnetization       5.0984708

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.104221 electrons x Angstroem
 Tr[quadrupol]    -14411.449618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000318 eV
 added-field ion interaction          3.132098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69927E+00    rms(broyden)= 0.69925E+00
  rms(prec ) = 0.74322E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2536
 12.6803  3.1450  3.1450  2.1299  1.7526  1.7526  1.0057  1.0057  0.8016  0.8016
  0.6395  0.6395  0.5821  0.4585  0.4585  0.1323  0.2987  0.2987  0.3333  0.3086
  0.2454  0.2454  0.2263  0.2089  0.1993  0.1737  0.1795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.78395992
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400115.40307380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.20718415
  PAW double counting   =     62548.88095839   -60927.11447559
  entropy T*S    EENTRO =        -0.00615581
  eigenvalues    EBANDS =     -2379.37343279
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.97764739 eV

  energy without entropy =     -412.97149157  energy(sigma->0) =     -412.97559545


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




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


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

 eigenvalue-minimisations  : 16933
 total energy-change (2. order) :-0.6615714E+00  (-0.2900364E-01)
 number of electron     674.0000015 magnetization       0.5460072
 augmentation part      199.9448824 magnetization      -0.9062700

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.108737 electrons x Angstroem
 Tr[quadrupol]    -14411.293665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000346 eV
 added-field ion interaction          3.592234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46630E+00    rms(broyden)= 0.46628E+00
  rms(prec ) = 0.51487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3226
 15.8613  3.0000  3.0000  2.1166  1.7251  1.7251  1.0247  1.0247  0.8007  0.8007
  0.5991  0.5991  0.6044  0.5413  0.5413  0.2983  0.2983  0.3270  0.3270  0.1323
  0.2673  0.2556  0.2400  0.2089  0.1993  0.1797  0.1738  0.1619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.24406784
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400088.43064386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.26612501
  PAW double counting   =     62481.00378072   -60859.41925610
  entropy T*S    EENTRO =         0.01548815
  eigenvalues    EBANDS =     -2406.36616864
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -413.63921874 eV

  energy without entropy =     -413.65470689  energy(sigma->0) =     -413.64438146


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




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


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

 eigenvalue-minimisations  : 15995
 total energy-change (2. order) :-0.4070717E+00  (-0.2102191E-01)
 number of electron     674.0000015 magnetization       0.5781878
 augmentation part      200.0246805 magnetization       0.6005155

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.102953 electrons x Angstroem
 Tr[quadrupol]    -14411.187554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000310 eV
 added-field ion interaction          3.401158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42112E+00    rms(broyden)= 0.42112E+00
  rms(prec ) = 0.46163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
 15.8809  2.9909  2.9909  2.1011  1.7188  1.7188  1.0147  1.0147  0.8002  0.8002
  0.6121  0.6121  0.6010  0.5264  0.5264  0.2983  0.2983  0.3265  0.3171  0.1323
  0.2493  0.2493  0.2319  0.2091  0.1993  0.1737  0.1795  0.1502  0.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.05302751
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400069.07625343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.69186360
  PAW double counting   =     62430.49161114   -60809.05957572
  entropy T*S    EENTRO =         0.00907268
  eigenvalues    EBANDS =     -2425.20342441
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.04629047 eV

  energy without entropy =     -414.05536316  energy(sigma->0) =     -414.04931470


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




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


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

 eigenvalue-minimisations  : 10562
 total energy-change (2. order) : 0.1587163E+00  (-0.1439908E-03)
 number of electron     674.0000015 magnetization       1.2600372
 augmentation part      200.0235033 magnetization       1.3053130

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.101699 electrons x Angstroem
 Tr[quadrupol]    -14411.200402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000303 eV
 added-field ion interaction          3.359744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41196E+00    rms(broyden)= 0.41196E+00
  rms(prec ) = 0.45388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
 15.8310  3.0441  3.0441  2.0537  1.7372  1.7372  1.0173  1.0173  0.7952  0.7952
  0.6503  0.6503  0.5954  0.5954  0.6183  0.5296  0.5296  0.3484  0.2987  0.2987
  0.1323  0.3089  0.2761  0.2512  0.2419  0.2088  0.1993  0.1798  0.1736  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.01162115
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400069.24298511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.85622331
  PAW double counting   =     62433.81770495   -60812.39455960
  entropy T*S    EENTRO =         0.00875743
  eigenvalues    EBANDS =     -2424.99172440
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -413.88757413 eV

  energy without entropy =     -413.89633156  energy(sigma->0) =     -413.89049328


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




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


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

 eigenvalue-minimisations  : 13992
 total energy-change (2. order) :-0.4764821E+00  (-0.1818131E-02)
 number of electron     674.0000015 magnetization       1.0907051
 augmentation part      200.0233056 magnetization       1.1200903

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.104599 electrons x Angstroem
 Tr[quadrupol]    -14410.988708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000320 eV
 added-field ion interaction          3.455549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34254E+00    rms(broyden)= 0.34254E+00
  rms(prec ) = 0.38724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3175
 17.2083  3.0163  3.0163  1.9099  1.8370  1.8370  1.1122  1.1122  0.9390  0.9390
  0.7831  0.7831  0.6552  0.5739  0.5739  0.5592  0.5592  0.3670  0.3539  0.2988
  0.2988  0.1323  0.2965  0.2630  0.2493  0.2409  0.2087  0.1993  0.1798  0.1736
  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.10740916
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400061.27520330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.34166727
  PAW double counting   =     62461.69593348   -60840.45536824
  entropy T*S    EENTRO =         0.00780451
  eigenvalues    EBANDS =     -2432.83368722
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.36405618 eV

  energy without entropy =     -414.37186070  energy(sigma->0) =     -414.36665769


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




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


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

 eigenvalue-minimisations  : 15744
 total energy-change (2. order) :-0.6591311E+00  (-0.4648413E-02)
 number of electron     674.0000015 magnetization       0.4577331
 augmentation part      200.0622345 magnetization       0.6365867

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.111087 electrons x Angstroem
 Tr[quadrupol]    -14410.461599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000361 eV
 added-field ion interaction          3.669865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27661E+00    rms(broyden)= 0.27661E+00
  rms(prec ) = 0.31772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3385
 18.6538  2.9354  2.9354  2.0233  2.0233  1.5763  1.3089  1.3089  0.9186  0.9186
  0.7787  0.7787  0.5765  0.5765  0.6115  0.6046  0.6046  0.3879  0.3695  0.2988
  0.2988  0.1323  0.3013  0.2800  0.2502  0.2422  0.1993  0.2090  0.2095  0.1798
  0.1736  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.32168373
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400038.50900334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.51672411
  PAW double counting   =     62489.45020261   -60868.56232529
  entropy T*S    EENTRO =         0.00660351
  eigenvalues    EBANDS =     -2455.29446074
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.02318727 eV

  energy without entropy =     -415.02979077  energy(sigma->0) =     -415.02538844


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




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


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

 eigenvalue-minimisations  : 14814
 total energy-change (2. order) :-0.3061138E+00  (-0.2308928E-02)
 number of electron     674.0000015 magnetization       0.4784255
 augmentation part      200.1030502 magnetization       0.8035226

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.110285 electrons x Angstroem
 Tr[quadrupol]    -14410.221618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000356 eV
 added-field ion interaction          6.604833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21385E+00    rms(broyden)= 0.21384E+00
  rms(prec ) = 0.24179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3596
 19.8768  2.8619  2.8619  2.2121  2.2121  1.4608  1.4608  1.3532  0.9176  0.9176
  0.7956  0.7956  0.6756  0.6756  0.5675  0.5675  0.5541  0.4335  0.4335  0.3447
  0.2988  0.2988  0.1323  0.2997  0.2671  0.2504  0.2411  0.2088  0.1993  0.1799
  0.1673  0.1735  0.1735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1360.25665721
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400018.14294502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.03101012
  PAW double counting   =     62508.58111221   -60888.01396514
  entropy T*S    EENTRO =         0.00604348
  eigenvalues    EBANDS =     -2478.09460212
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.32930111 eV

  energy without entropy =     -415.33534459  energy(sigma->0) =     -415.33131561


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




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


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

 eigenvalue-minimisations  : 13397
 total energy-change (2. order) :-0.3193730E+00  (-0.1144320E-02)
 number of electron     674.0000015 magnetization       1.3342266
 augmentation part      200.1246773 magnetization       1.6323167

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000      0.131199 electrons x Angstroem
 Tr[quadrupol]    -14409.870785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000504 eV
 added-field ion interaction          9.423155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17146E+00    rms(broyden)= 0.17146E+00
  rms(prec ) = 0.19650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
 20.7225  2.8307  2.8307  2.3941  2.3941  1.5750  1.5750  1.2872  0.9646  0.9646
  0.8069  0.8069  0.7303  0.7303  0.5654  0.5654  0.5804  0.5087  0.5087  0.1323
  0.3507  0.2988  0.2988  0.3072  0.2865  0.2543  0.2505  0.2411  0.2088  0.1993
  0.1797  0.1736  0.1687  0.1645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.07483119
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -400002.52543678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.59476351
  PAW double counting   =     62530.76163037   -60910.43604270
  entropy T*S    EENTRO =         0.00580456
  eigenvalues    EBANDS =     -2496.17161241
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.64867413 eV

  energy without entropy =     -415.65447869  energy(sigma->0) =     -415.65060898


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




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


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

 eigenvalue-minimisations  : 13517
 total energy-change (2. order) :-0.3746038E+00  (-0.1254799E-02)
 number of electron     674.0000015 magnetization       1.7458082
 augmentation part      200.1402421 magnetization       1.8418496

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.159585 electrons x Angstroem
 Tr[quadrupol]    -14409.026215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000745 eV
 added-field ion interaction          7.652760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12388E+00    rms(broyden)= 0.12388E+00
  rms(prec ) = 0.14581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3700
 20.8339  2.8189  2.8189  2.5025  2.5025  1.6172  1.6172  1.2697  1.0065  1.0065
  0.8125  0.8125  0.7953  0.7953  0.5710  0.5710  0.6044  0.5539  0.5539  0.3908
  0.3544  0.2988  0.2988  0.1323  0.3025  0.2757  0.2494  0.2494  0.2402  0.2088
  0.1993  0.1798  0.1735  0.1686  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1361.30419504
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399982.21150611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.12374739
  PAW double counting   =     62559.55601159   -60939.40806219
  entropy T*S    EENTRO =         0.00385233
  eigenvalues    EBANDS =     -2514.43890409
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.02327790 eV

  energy without entropy =     -416.02713023  energy(sigma->0) =     -416.02456201


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




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


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

 eigenvalue-minimisations  : 13023
 total energy-change (2. order) :-0.1759183E+00  (-0.9549048E-03)
 number of electron     674.0000015 magnetization       2.2274721
 augmentation part      200.1520416 magnetization       2.1903845

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.197262 electrons x Angstroem
 Tr[quadrupol]    -14408.239573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001138 eV
 added-field ion interaction          7.105331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94449E-01    rms(broyden)= 0.94448E-01
  rms(prec ) = 0.10988E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3646
 20.9406  2.8012  2.8012  2.4362  2.3225  2.3225  1.3047  1.3047  1.0047  1.0047
  1.0254  1.0254  0.8023  0.8023  0.6453  0.6453  0.5550  0.5550  0.4984  0.4984
  0.1323  0.3678  0.2988  0.2988  0.3297  0.2984  0.2749  0.2490  0.2475  0.2402
  0.2088  0.1993  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1360.75637226
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399961.65954271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.87713367
  PAW double counting   =     62574.91824837   -60954.84856958
  entropy T*S    EENTRO =         0.00308012
  eigenvalues    EBANDS =     -2534.29330648
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.19919622 eV

  energy without entropy =     -416.20227634  energy(sigma->0) =     -416.20022293


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




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


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

 eigenvalue-minimisations  : 13438
 total energy-change (2. order) :-0.1318011E+00  (-0.1292566E-02)
 number of electron     674.0000015 magnetization       2.1638240
 augmentation part      200.1709341 magnetization       1.9758702

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.249198 electrons x Angstroem
 Tr[quadrupol]    -14407.431603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001817 eV
 added-field ion interaction         12.693598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84680E-01    rms(broyden)= 0.84678E-01
  rms(prec ) = 0.90446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
 21.4348  2.7636  2.7636  2.9999  2.5441  2.5441  1.2333  1.2333  1.0266  1.0266
  1.0671  1.0671  0.7988  0.7988  0.7166  0.7166  0.5563  0.5563  0.5064  0.5064
  0.5009  0.1323  0.3538  0.2988  0.2988  0.3110  0.2994  0.2712  0.2497  0.2441
  0.2390  0.2088  0.1993  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.34396115
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399931.91360443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.66459456
  PAW double counting   =     62584.82003073   -60964.75300976
  entropy T*S    EENTRO =         0.00257078
  eigenvalues    EBANDS =     -2569.54292852
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.33099735 eV

  energy without entropy =     -416.33356813  energy(sigma->0) =     -416.33185428


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




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


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

 eigenvalue-minimisations  : 12812
 total energy-change (2. order) :-0.6469996E-01  (-0.9283059E-03)
 number of electron     674.0000015 magnetization       1.3080803
 augmentation part      200.1859215 magnetization       1.0729886

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.288750 electrons x Angstroem
 Tr[quadrupol]    -14406.542385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002439 eV
 added-field ion interaction         13.846788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80300E-01    rms(broyden)= 0.80297E-01
  rms(prec ) = 0.81415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4043
 22.1463  3.4180  2.7550  2.7550  2.7051  2.7051  1.2541  1.2541  1.2155  1.2155
  1.0033  1.0033  0.7995  0.7995  0.7294  0.7294  0.5627  0.5627  0.5895  0.5102
  0.5102  0.1323  0.3723  0.3464  0.2988  0.2988  0.3050  0.2880  0.2707  0.2499
  0.2441  0.2394  0.2088  0.1993  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.49652844
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399906.18716448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.53988736
  PAW double counting   =     62586.20868293   -60966.09712820
  entropy T*S    EENTRO =         0.00233632
  eigenvalues    EBANDS =     -2596.40622783
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.39569730 eV

  energy without entropy =     -416.39803362  energy(sigma->0) =     -416.39647608


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




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


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

 eigenvalue-minimisations  : 12394
 total energy-change (2. order) :-0.1404096E+00  (-0.8206623E-03)
 number of electron     674.0000015 magnetization       0.7332744
 augmentation part      200.1961329 magnetization       0.6104586

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.312708 electrons x Angstroem
 Tr[quadrupol]    -14405.816095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002861 eV
 added-field ion interaction         14.062679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53843E-01    rms(broyden)= 0.53841E-01
  rms(prec ) = 0.57784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4102
 22.5126  3.9999  2.7632  2.7632  2.6335  2.6335  1.3423  1.3423  1.2920  1.2920
  0.9745  0.9745  0.7999  0.7999  0.7373  0.7373  0.5572  0.5572  0.6474  0.5143
  0.5143  0.5194  0.1323  0.3574  0.2988  0.2988  0.3245  0.3013  0.2833  0.2666
  0.2499  0.2437  0.2392  0.2088  0.1993  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.71199795
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399885.82854638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.35784452
  PAW double counting   =     62576.75397024   -60956.54543310
  entropy T*S    EENTRO =         0.00222016
  eigenvalues    EBANDS =     -2617.03554843
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.53610690 eV

  energy without entropy =     -416.53832706  energy(sigma->0) =     -416.53684695


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




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


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

 eigenvalue-minimisations  : 11324
 total energy-change (2. order) :-0.7028759E-01  (-0.3793253E-03)
 number of electron     674.0000015 magnetization       0.6696168
 augmentation part      200.1974438 magnetization       0.6368824

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.316549 electrons x Angstroem
 Tr[quadrupol]    -14405.470547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002931 eV
 added-field ion interaction         13.290923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42972E-01    rms(broyden)= 0.42971E-01
  rms(prec ) = 0.46101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4228
 22.5766  4.9715  2.7677  2.7677  2.5034  2.5034  1.7946  1.3541  1.3541  0.9812
  0.9812  1.0111  0.7999  0.7999  0.9035  0.9035  0.7412  0.5632  0.5632  0.6037
  0.5149  0.5149  0.3795  0.1323  0.3535  0.2988  0.2988  0.3157  0.2987  0.2758
  0.2591  0.2501  0.2433  0.2392  0.2088  0.1993  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.94017155
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399877.06944730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.26895541
  PAW double counting   =     62574.37535194   -60954.13581978
  entropy T*S    EENTRO =         0.00243480
  eigenvalues    EBANDS =     -2625.03542924
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.60639449 eV

  energy without entropy =     -416.60882930  energy(sigma->0) =     -416.60720609


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




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


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

 eigenvalue-minimisations  : 12213
 total energy-change (2. order) :-0.7956938E-01  (-0.8813219E-03)
 number of electron     674.0000015 magnetization       0.7160172
 augmentation part      200.1920638 magnetization       0.6519075

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.318977 electrons x Angstroem
 Tr[quadrupol]    -14404.900233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002977 eV
 added-field ion interaction         12.441167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38896E-01    rms(broyden)= 0.38895E-01
  rms(prec ) = 0.41896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4472
 22.4902  6.0770  2.7597  2.7597  2.6145  2.6145  2.3081  1.3276  1.3276  1.1477
  1.1477  0.9846  0.9846  0.8001  0.8001  0.7530  0.7530  0.5619  0.5619  0.6148
  0.5223  0.5223  0.5119  0.1323  0.3663  0.2988  0.2988  0.3441  0.3039  0.2979
  0.2713  0.2507  0.2507  0.2431  0.2391  0.2088  0.1993  0.1798  0.1736  0.1684
  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.09037010
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399862.76219197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.16088367
  PAW double counting   =     62587.37708188   -60967.18070083
  entropy T*S    EENTRO =         0.00222266
  eigenvalues    EBANDS =     -2638.42101753
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.68596387 eV

  energy without entropy =     -416.68818654  energy(sigma->0) =     -416.68670476


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




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


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

 eigenvalue-minimisations  : 11841
 total energy-change (2. order) :-0.6182185E-01  (-0.5766572E-03)
 number of electron     674.0000015 magnetization       0.5262730
 augmentation part      200.1878256 magnetization       0.4279268

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.309729 electrons x Angstroem
 Tr[quadrupol]    -14404.660842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002807 eV
 added-field ion interaction         12.080454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37713E-01    rms(broyden)= 0.37713E-01
  rms(prec ) = 0.40911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4572
 22.4822  7.0274  2.7561  2.7561  2.7342  2.7342  2.4482  1.3167  1.3167  1.1802
  1.1802  0.9833  0.9833  0.8005  0.8005  0.7948  0.7948  0.5621  0.5621  0.6033
  0.6033  0.5142  0.5142  0.4046  0.1323  0.3562  0.2988  0.2988  0.3279  0.3037
  0.2883  0.2719  0.2482  0.2482  0.2432  0.2391  0.2088  0.1993  0.1798  0.1736
  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.72982739
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399856.76935122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.09351733
  PAW double counting   =     62590.48261973   -60970.28163767
  entropy T*S    EENTRO =         0.00220737
  eigenvalues    EBANDS =     -2644.05235680
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.74778572 eV

  energy without entropy =     -416.74999309  energy(sigma->0) =     -416.74852151


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




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


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

 eigenvalue-minimisations  : 11280
 total energy-change (2. order) :-0.6121949E-01  (-0.2729444E-03)
 number of electron     674.0000015 magnetization       0.3048041
 augmentation part      200.1850135 magnetization       0.2298761

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.294025 electrons x Angstroem
 Tr[quadrupol]    -14404.624016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002529 eV
 added-field ion interaction         11.467937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28648E-01    rms(broyden)= 0.28647E-01
  rms(prec ) = 0.33674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4893
 22.5855  8.6139  2.7571  2.7571  2.8200  2.8200  2.5060  1.3424  1.3424  1.1517
  1.1517  0.9828  0.9828  0.8006  0.8006  0.8387  0.8387  0.7656  0.7656  0.5623
  0.5623  0.5862  0.5051  0.5051  0.1323  0.3728  0.3556  0.2988  0.2988  0.3155
  0.3002  0.2828  0.2694  0.2088  0.1993  0.2494  0.2455  0.2393  0.2413  0.1798
  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.11758779
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399856.23539319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.03844272
  PAW double counting   =     62585.21803424   -60964.98601842
  entropy T*S    EENTRO =         0.00242550
  eigenvalues    EBANDS =     -2644.01147199
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.80900521 eV

  energy without entropy =     -416.81143071  energy(sigma->0) =     -416.80981371


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




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


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

 eigenvalue-minimisations  : 11516
 total energy-change (2. order) :-0.6244008E-01  (-0.2504177E-03)
 number of electron     674.0000015 magnetization       0.1354614
 augmentation part      200.1823526 magnetization       0.0897841

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.278486 electrons x Angstroem
 Tr[quadrupol]    -14404.628196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002269 eV
 added-field ion interaction         10.861897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21232E-01    rms(broyden)= 0.21232E-01
  rms(prec ) = 0.25537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5007
 22.6538  9.5250  2.7583  2.7583  2.9026  2.9026  2.5409  1.3612  1.3612  1.1986
  1.1986  1.1872  0.9848  0.9848  0.8005  0.8005  0.8020  0.8020  0.5621  0.5621
  0.6603  0.6248  0.5100  0.5100  0.4111  0.1323  0.3660  0.2988  0.2988  0.3446
  0.3101  0.2995  0.2772  0.2699  0.2088  0.1993  0.2497  0.2444  0.2395  0.2410
  0.1798  0.1736  0.1684  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.51180798
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399856.63248473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.98050100
  PAW double counting   =     62582.24421107   -60962.01271467
  entropy T*S    EENTRO =         0.00234772
  eigenvalues    EBANDS =     -2643.01250180
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.87144529 eV

  energy without entropy =     -416.87379301  energy(sigma->0) =     -416.87222787


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




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


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

 eigenvalue-minimisations  : 11462
 total energy-change (2. order) :-0.5954594E-01  (-0.1814341E-03)
 number of electron     674.0000015 magnetization      -0.1175509
 augmentation part      200.1811013 magnetization      -0.1363229

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.261564 electrons x Angstroem
 Tr[quadrupol]    -14404.665666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002002 eV
 added-field ion interaction         10.201855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16382E-01    rms(broyden)= 0.16381E-01
  rms(prec ) = 0.20880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5255
 22.9517  9.3983  2.7082  2.7082  2.5459  2.5459  1.6557  1.4431  1.4431  0.9335
  0.9335  1.0281  1.0281  0.6504  0.6504  0.5545  0.5545  0.6184  0.6184  0.6270
  0.5908  0.3991  0.3834  0.1437  0.3517  0.3293  0.1641  0.1678  0.1753  0.1803
  0.3066  0.2998  0.1992  0.2132  0.2765  0.2686  0.2487  0.2393  0.2406  0.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.85203322
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399857.98407899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.92724675
  PAW double counting   =     62581.06886652   -60960.85729453
  entropy T*S    EENTRO =         0.00236165
  eigenvalues    EBANDS =     -2640.98751400
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.93099124 eV

  energy without entropy =     -416.93335288  energy(sigma->0) =     -416.93177845


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




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


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

 eigenvalue-minimisations  : 11166
 total energy-change (2. order) :-0.3305892E-01  (-0.9712725E-04)
 number of electron     674.0000015 magnetization      -0.1038897
 augmentation part      200.1799066 magnetization      -0.0655989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.242291 electrons x Angstroem
 Tr[quadrupol]    -14404.805389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001717 eV
 added-field ion interaction          9.450138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12541E-01    rms(broyden)= 0.12540E-01
  rms(prec ) = 0.14160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5316
 22.8490  9.9550  2.7224  2.7224  2.8286  2.5402  2.0382  1.4760  1.4760  0.9311
  0.9311  1.0210  1.0210  0.6612  0.6612  0.5572  0.5572  0.6662  0.6662  0.5951
  0.5951  0.5258  0.3891  0.1441  0.3698  0.3515  0.1641  0.1679  0.1754  0.1803
  0.3214  0.1992  0.2132  0.3041  0.2998  0.2745  0.2685  0.2392  0.2404  0.2486
  0.2452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.10060027
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399862.25264564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.91104182
  PAW double counting   =     62576.02230592   -60955.79485510
  entropy T*S    EENTRO =         0.00257595
  eigenvalues    EBANDS =     -2636.00046152
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.96405016 eV

  energy without entropy =     -416.96662610  energy(sigma->0) =     -416.96490880


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




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


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

 eigenvalue-minimisations  : 10875
 total energy-change (2. order) :-0.3526174E-01  (-0.4951435E-04)
 number of electron     674.0000015 magnetization      -0.0142328
 augmentation part      200.1787338 magnetization       0.0209117

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.232524 electrons x Angstroem
 Tr[quadrupol]    -14404.840715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001582 eV
 added-field ion interaction          9.069199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10183E-01    rms(broyden)= 0.10182E-01
  rms(prec ) = 0.11887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5460
 22.6569 10.9309  2.7245  2.7245  3.1085  2.4472  2.4472  1.5311  1.5311  0.9321
  0.9321  1.0629  1.0629  0.7461  0.7461  0.6664  0.6664  0.5667  0.5667  0.5908
  0.5908  0.5783  0.3928  0.1441  0.3797  0.3541  0.1641  0.1679  0.1754  0.1802
  0.3352  0.1992  0.2132  0.3084  0.3028  0.2891  0.2703  0.2703  0.2393  0.2404
  0.2485  0.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.71979747
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399863.51823206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.88411432
  PAW double counting   =     62576.11256778   -60955.88720449
  entropy T*S    EENTRO =         0.00252519
  eigenvalues    EBANDS =     -2634.36026826
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.99931189 eV

  energy without entropy =     -417.00183709  energy(sigma->0) =     -417.00015363


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




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


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

 eigenvalue-minimisations  : 11463
 total energy-change (2. order) :-0.3751040E-01  (-0.5476476E-04)
 number of electron     674.0000015 magnetization       0.0382395
 augmentation part      200.1770362 magnetization       0.0500599

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.223683 electrons x Angstroem
 Tr[quadrupol]    -14404.865389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001464 eV
 added-field ion interaction          8.724384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59095E-02    rms(broyden)= 0.59092E-02
  rms(prec ) = 0.70318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5458
 22.5785 11.4989  3.3693  2.7200  2.7200  2.5079  2.5079  1.5630  1.5630  0.9342
  0.9342  1.0780  1.0780  0.8159  0.8159  0.6692  0.6692  0.5581  0.5581  0.6134
  0.5820  0.5820  0.4876  0.3880  0.1439  0.3767  0.3507  0.1641  0.1679  0.1755
  0.1801  0.3278  0.1992  0.2132  0.3059  0.3010  0.2764  0.2697  0.2393  0.2403
  0.2516  0.2497  0.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.37510049
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399864.57199984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.85396015
  PAW double counting   =     62576.57374575   -60956.34277963
  entropy T*S    EENTRO =         0.00255078
  eigenvalues    EBANDS =     -2632.97478813
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.03682229 eV

  energy without entropy =     -417.03937307  energy(sigma->0) =     -417.03767255


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




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


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

 eigenvalue-minimisations  :  9931
 total energy-change (2. order) :-0.1238545E-01  (-0.1417467E-04)
 number of electron     674.0000015 magnetization       0.0229372
 augmentation part      200.1768308 magnetization       0.0207928

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.222317 electrons x Angstroem
 Tr[quadrupol]    -14405.203967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001446 eV
 added-field ion interaction         15.304213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44979E-02    rms(broyden)= 0.44976E-02
  rms(prec ) = 0.47021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5357
 22.5950 11.6054  3.7614  2.7212  2.7212  2.5069  2.5069  1.5434  1.5434  0.9352
  0.9352  1.0177  1.0177  1.0301  0.8937  0.6705  0.6705  0.6933  0.5516  0.5516
  0.5859  0.5859  0.5277  0.4074  0.1466  0.3781  0.3542  0.3437  0.1642  0.1677
  0.1754  0.1801  0.1992  0.2127  0.3052  0.3052  0.2943  0.2763  0.2667  0.2394
  0.2402  0.2511  0.2483  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.95494719
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399865.05948996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.84333956
  PAW double counting   =     62576.39981206   -60956.16245765
  entropy T*S    EENTRO =         0.00250547
  eigenvalues    EBANDS =     -2639.07525254
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.04920774 eV

  energy without entropy =     -417.05171321  energy(sigma->0) =     -417.05004290


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




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


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

 eigenvalue-minimisations  :  8067
 total energy-change (2. order) :-0.3723030E-02  (-0.3974694E-05)
 number of electron     674.0000015 magnetization      -0.0056862
 augmentation part      200.1770077 magnetization      -0.0068582

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000      0.218111 electrons x Angstroem
 Tr[quadrupol]    -14405.370917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001392 eV
 added-field ion interaction         18.268524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44688E-02    rms(broyden)= 0.44686E-02
  rms(prec ) = 0.59822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4858
 19.7539 10.6089  3.9597  2.4595  2.4595  2.1836  1.9895  1.5193  0.8887  0.8887
  0.9661  0.8339  0.8339  0.9061  0.6365  0.6365  0.7360  0.7360  0.5985  0.5985
  0.4402  0.0993  0.3791  0.3791  0.3526  0.3320  0.1641  0.1683  0.1745  0.1809
  0.2002  0.3079  0.3001  0.2755  0.2682  0.2511  0.2473  0.2389  0.2389  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1371.91931193
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399865.47026887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.84106833
  PAW double counting   =     62575.40069836   -60955.15495109
  entropy T*S    EENTRO =         0.00253861
  eigenvalues    EBANDS =     -2641.63871620
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05293077 eV

  energy without entropy =     -417.05546939  energy(sigma->0) =     -417.05377698


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




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


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

 eigenvalue-minimisations  :  7909
 total energy-change (2. order) :-0.3097196E-02  (-0.4318521E-05)
 number of electron     674.0000015 magnetization      -0.0318238
 augmentation part      200.1772897 magnetization      -0.0286650

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.214732 electrons x Angstroem
 Tr[quadrupol]    -14405.132237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001349 eV
 added-field ion interaction         12.860035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25222E-02    rms(broyden)= 0.25220E-02
  rms(prec ) = 0.32896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4866
 19.7527 10.8459  4.2561  2.4864  2.4864  2.0854  2.0854  1.7248  0.8929  0.8929
  1.1542  0.8537  0.8537  0.8365  0.8365  0.7417  0.6260  0.6260  0.5964  0.5964
  0.4926  0.4331  0.1099  0.3836  0.3670  0.3526  0.3297  0.1641  0.1681  0.1737
  0.1802  0.2000  0.3071  0.3002  0.2745  0.2685  0.2511  0.2457  0.2391  0.2391
  0.2418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.51086609
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.09308084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83943795
  PAW double counting   =     62574.98079813   -60954.73104553
  entropy T*S    EENTRO =         0.00255523
  eigenvalues    EBANDS =     -2635.61294715
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05602797 eV

  energy without entropy =     -417.05858320  energy(sigma->0) =     -417.05687971


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




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


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

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) :-0.1286467E-02  (-0.2049399E-05)
 number of electron     674.0000015 magnetization      -0.0250493
 augmentation part      200.1774656 magnetization      -0.0164867

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.213247 electrons x Angstroem
 Tr[quadrupol]    -14405.014417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001330 eV
 added-field ion interaction         10.226094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21279E-02    rms(broyden)= 0.21277E-02
  rms(prec ) = 0.21732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
 19.8836 11.2095  4.3272  2.4412  2.4412  2.2036  2.2036  1.7723  1.2572  0.9063
  0.9063  0.8483  0.8483  0.8472  0.8472  0.6057  0.6057  0.6844  0.6844  0.6117
  0.6117  0.4550  0.1042  0.3843  0.3674  0.3535  0.1641  0.1679  0.1726  0.1798
  0.2002  0.3298  0.3045  0.3045  0.3058  0.2748  0.2692  0.2500  0.2463  0.2379
  0.2379  0.2411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.87694306
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.47227454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83899299
  PAW double counting   =     62575.00098304   -60954.75171798
  entropy T*S    EENTRO =         0.00256927
  eigenvalues    EBANDS =     -2632.60019842
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05731444 eV

  energy without entropy =     -417.05988370  energy(sigma->0) =     -417.05817086


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




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


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

 eigenvalue-minimisations  :  6563
 total energy-change (2. order) :-0.4133505E-03  (-0.8319833E-06)
 number of electron     674.0000015 magnetization      -0.0227921
 augmentation part      200.1773407 magnetization      -0.0161128

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.212985 electrons x Angstroem
 Tr[quadrupol]    -14404.983897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001327 eV
 added-field ion interaction          9.578060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17646E-02    rms(broyden)= 0.17644E-02
  rms(prec ) = 0.18767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4816
 20.1045 11.3636  4.3143  2.4426  2.4426  2.1773  2.1773  1.8999  1.4121  0.9150
  0.9150  0.8869  0.8869  0.8221  0.8221  0.6424  0.6424  0.7734  0.7734  0.6180
  0.5899  0.5899  0.4553  0.1045  0.3840  0.3689  0.3536  0.3297  0.1642  0.1682
  0.1728  0.1794  0.2001  0.3074  0.3003  0.2752  0.2711  0.2326  0.2550  0.2375
  0.2494  0.2458  0.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.22891265
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.66134645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83960494
  PAW double counting   =     62575.21103878   -60954.96180978
  entropy T*S    EENTRO =         0.00258005
  eigenvalues    EBANDS =     -2631.76409612
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05772779 eV

  energy without entropy =     -417.06030784  energy(sigma->0) =     -417.05858780


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




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


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

 eigenvalue-minimisations  :  5403
 total energy-change (2. order) : 0.1092623E-04  (-0.2378021E-06)
 number of electron     674.0000015 magnetization      -0.0136812
 augmentation part      200.1774945 magnetization      -0.0069311

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.213062 electrons x Angstroem
 Tr[quadrupol]    -14404.980471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001328 eV
 added-field ion interaction          9.581514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13878E-02    rms(broyden)= 0.13876E-02
  rms(prec ) = 0.14174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4785
 20.1258 11.4739  4.3460  2.4524  2.4524  2.3131  2.3131  2.0124  1.6414  0.8956
  0.8956  0.9217  0.9217  0.8734  0.8734  0.7847  0.7847  0.7371  0.6191  0.6191
  0.5933  0.5933  0.4554  0.0982  0.4002  0.3718  0.3578  0.3352  0.1640  0.1797
  0.1682  0.1729  0.3196  0.2004  0.2107  0.3068  0.2993  0.2751  0.2698  0.2551
  0.2491  0.2383  0.2410  0.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.23236587
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.65424856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83950671
  PAW double counting   =     62575.38957308   -60955.14206402
  entropy T*S    EENTRO =         0.00257065
  eigenvalues    EBANDS =     -2631.77280873
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05771686 eV

  energy without entropy =     -417.06028751  energy(sigma->0) =     -417.05857374


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




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


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

 eigenvalue-minimisations  :  6170
 total energy-change (2. order) :-0.1630389E-03  (-0.3602081E-06)
 number of electron     674.0000015 magnetization      -0.0085617
 augmentation part      200.1774751 magnetization      -0.0038597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000      0.213225 electrons x Angstroem
 Tr[quadrupol]    -14405.072215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001330 eV
 added-field ion interaction         11.497389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74139E-03    rms(broyden)= 0.74105E-03
  rms(prec ) = 0.78146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2015
 11.7789  7.6598  2.8994  2.4407  2.4407  1.8337  1.8337  1.7014  1.7014  0.7677
  0.7677  0.8611  0.8611  0.9624  0.7156  0.7156  0.7947  0.7500  0.5843  0.5843
  0.5530  0.0891  0.3920  0.3844  0.3574  0.1639  0.1683  0.1738  0.1799  0.3291
  0.2091  0.3112  0.2997  0.2842  0.2708  0.2708  0.2362  0.2463  0.2463  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.14823894
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.65920638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83961248
  PAW double counting   =     62575.73154084   -60955.48588772
  entropy T*S    EENTRO =         0.00257516
  eigenvalues    EBANDS =     -2633.68214136
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05787990 eV

  energy without entropy =     -417.06045506  energy(sigma->0) =     -417.05873829


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




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


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

 eigenvalue-minimisations  :  3974
 total energy-change (2. order) :-0.9791452E-04  (-0.1344417E-06)
 number of electron     674.0000015 magnetization      -0.0057251
 augmentation part      200.1774250 magnetization      -0.0023665

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.213294 electrons x Angstroem
 Tr[quadrupol]    -14405.133245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001331 eV
 added-field ion interaction         12.773913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53602E-03    rms(broyden)= 0.53556E-03
  rms(prec ) = 0.56403E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1951
 11.7787  7.6882  2.9101  2.9101  2.3155  1.8160  1.8160  1.7609  1.7609  0.8798
  0.8798  0.7470  0.7470  0.9845  0.8647  0.7049  0.7049  0.7406  0.6236  0.5839
  0.5839  0.0886  0.4294  0.3894  0.3554  0.3432  0.1639  0.1683  0.1738  0.1795
  0.1999  0.3189  0.3050  0.2952  0.2792  0.2693  0.2693  0.2361  0.2455  0.2455
  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.42476180
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.64739301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83960953
  PAW double counting   =     62575.81286688   -60955.56749515
  entropy T*S    EENTRO =         0.00257060
  eigenvalues    EBANDS =     -2634.97028661
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05797781 eV

  energy without entropy =     -417.06054842  energy(sigma->0) =     -417.05883468


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




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


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

 eigenvalue-minimisations  :  3747
 total energy-change (2. order) :-0.9914059E-04  (-0.1351593E-06)
 number of electron     674.0000015 magnetization      -0.0043461
 augmentation part      200.1773729 magnetization      -0.0017519

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.213391 electrons x Angstroem
 Tr[quadrupol]    -14405.131152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001332 eV
 added-field ion interaction         12.779748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38371E-03    rms(broyden)= 0.38307E-03
  rms(prec ) = 0.41879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1952
 11.7886  7.7019  2.9885  2.9885  2.3619  1.8198  1.8198  1.9023  1.7167  0.9295
  0.9295  1.0129  1.0129  0.7249  0.7249  0.7933  0.6769  0.6769  0.7325  0.6141
  0.5715  0.5715  0.0888  0.4004  0.3793  0.3572  0.1639  0.1683  0.1740  0.1796
  0.3369  0.1989  0.3183  0.3016  0.2933  0.2362  0.2407  0.2450  0.2450  0.2747
  0.2687  0.2668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.43059538
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.69417240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83984829
  PAW double counting   =     62575.84359767   -60955.59834195
  entropy T*S    EENTRO =         0.00256916
  eigenvalues    EBANDS =     -2634.92956126
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05807695 eV

  energy without entropy =     -417.06064612  energy(sigma->0) =     -417.05893334


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




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


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

 eigenvalue-minimisations  :  3565
 total energy-change (2. order) :-0.8697770E-04  (-0.8763775E-07)
 number of electron     674.0000015 magnetization      -0.0036778
 augmentation part      200.1773387 magnetization      -0.0016882

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.213618 electrons x Angstroem
 Tr[quadrupol]    -14405.127224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001335 eV
 added-field ion interaction         12.793331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33973E-03    rms(broyden)= 0.33902E-03
  rms(prec ) = 0.38229E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
 11.8072  7.7529  3.1678  3.1678  2.4333  1.8251  1.8251  1.9160  1.7185  1.3560
  1.0884  0.9051  0.9051  0.7538  0.7538  0.8362  0.7053  0.7053  0.7439  0.6561
  0.5727  0.5727  0.0889  0.4185  0.3868  0.3709  0.3556  0.1639  0.1683  0.1739
  0.1796  0.3314  0.1989  0.3107  0.3015  0.2928  0.2739  0.2690  0.2595  0.2361
  0.2450  0.2450  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.44417579
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.68543519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83986390
  PAW double counting   =     62575.79370155   -60955.54835117
  entropy T*S    EENTRO =         0.00257053
  eigenvalues    EBANDS =     -2634.95207747
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05816393 eV

  energy without entropy =     -417.06073446  energy(sigma->0) =     -417.05902078


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




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


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

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.1202257E-03  (-0.1111553E-06)
 number of electron     674.0000015 magnetization      -0.0040540
 augmentation part      200.1773080 magnetization      -0.0027147

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000      0.213894 electrons x Angstroem
 Tr[quadrupol]    -14405.154136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001338 eV
 added-field ion interaction         13.448028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29921E-03    rms(broyden)= 0.29840E-03
  rms(prec ) = 0.32671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2115
 11.8457  7.7538  3.5710  3.5710  2.4352  1.8256  1.8256  1.9146  1.8063  1.5837
  1.0639  0.8940  0.8940  0.7558  0.7558  0.8428  0.7606  0.7528  0.6887  0.6887
  0.5739  0.5739  0.5059  0.0873  0.4104  0.3799  0.3583  0.1640  0.1683  0.1737
  0.1797  0.3355  0.1954  0.3124  0.3055  0.2988  0.2853  0.2739  0.2697  0.2599
  0.2358  0.2446  0.2446  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.09886887
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.66694068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83984491
  PAW double counting   =     62575.67153625   -60955.42580947
  entropy T*S    EENTRO =         0.00257035
  eigenvalues    EBANDS =     -2635.62574253
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05828416 eV

  energy without entropy =     -417.06085451  energy(sigma->0) =     -417.05914094


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




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


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

 eigenvalue-minimisations  :  3155
 total energy-change (2. order) :-0.7442302E-04  (-0.4539180E-07)
 number of electron     674.0000015 magnetization      -0.0019430
 augmentation part      200.1773045 magnetization      -0.0006532

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.214075 electrons x Angstroem
 Tr[quadrupol]    -14405.183073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001341 eV
 added-field ion interaction         14.098152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28369E-03    rms(broyden)= 0.28283E-03
  rms(prec ) = 0.30511E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1302
 11.8602  4.1100  3.2428  3.2428  2.0295  1.6635  1.6635  1.7218  1.4338  0.7046
  0.7046  0.9086  0.9086  1.0196  0.9171  0.8298  0.8298  0.6627  0.6627  0.6130
  0.5164  0.0834  0.4306  0.3854  0.3640  0.1638  0.1682  0.1792  0.1916  0.3298
  0.3126  0.3031  0.2285  0.2861  0.2380  0.2430  0.2513  0.2587  0.2731  0.2720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.74899068
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.65616403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83983989
  PAW double counting   =     62575.64225683   -60955.39664440
  entropy T*S    EENTRO =         0.00256756
  eigenvalues    EBANDS =     -2636.28659325
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05835858 eV

  energy without entropy =     -417.06092614  energy(sigma->0) =     -417.05921444


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




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


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

 eigenvalue-minimisations  :  3001
 total energy-change (2. order) :-0.4225572E-04  (-0.2922730E-07)
 number of electron     674.0000015 magnetization      -0.0043548
 augmentation part      200.1772831 magnetization      -0.0036285

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.214225 electrons x Angstroem
 Tr[quadrupol]    -14405.180351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001343 eV
 added-field ion interaction         14.108007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17637E-03    rms(broyden)= 0.17500E-03
  rms(prec ) = 0.18879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1712
 11.8894  5.5924  3.4996  3.4996  2.1915  2.0068  1.3537  1.3537  1.6391  1.0080
  1.0080  0.6966  0.6966  0.9763  0.8935  0.8935  0.8970  0.6799  0.6799  0.6413
  0.5294  0.5159  0.0873  0.4045  0.3757  0.1638  0.1682  0.1798  0.1824  0.3398
  0.2175  0.3243  0.3130  0.3030  0.2859  0.2385  0.2433  0.2488  0.2564  0.2713
  0.2728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.75884373
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.65281642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83987644
  PAW double counting   =     62575.65582287   -60955.41037556
  entropy T*S    EENTRO =         0.00256820
  eigenvalues    EBANDS =     -2636.29970824
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05840084 eV

  energy without entropy =     -417.06096904  energy(sigma->0) =     -417.05925690


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




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


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

 eigenvalue-minimisations  :  2773
 total energy-change (2. order) :-0.6645171E-04  (-0.3218892E-07)
 number of electron     674.0000015 magnetization      -0.0031117
 augmentation part      200.1773070 magnetization      -0.0018887

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.214399 electrons x Angstroem
 Tr[quadrupol]    -14405.177161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001345 eV
 added-field ion interaction         14.119475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23312E-03    rms(broyden)= 0.23209E-03
  rms(prec ) = 0.24354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1903
 11.8936  6.2680  3.5814  3.5814  2.2446  2.1109  1.4990  1.4990  1.7346  1.0889
  1.0889  0.7163  0.7163  0.9138  0.9138  0.9491  0.7971  0.7971  0.6865  0.6404
  0.5822  0.5161  0.0890  0.4134  0.3768  0.1638  0.1681  0.1804  0.1804  0.3533
  0.2153  0.3259  0.3127  0.3021  0.2358  0.2431  0.2490  0.2575  0.2867  0.2745
  0.2745  0.2729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.77031017
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.63782746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83976927
  PAW double counting   =     62575.62397765   -60955.37870333
  entropy T*S    EENTRO =         0.00256980
  eigenvalues    EBANDS =     -2636.32595154
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05846729 eV

  energy without entropy =     -417.06103709  energy(sigma->0) =     -417.05932389


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




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


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

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) :-0.4740690E-04  (-0.3202899E-07)
 number of electron     674.0000015 magnetization      -0.0019694
 augmentation part      200.1773022 magnetization      -0.0011042

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.214515 electrons x Angstroem
 Tr[quadrupol]    -14405.206632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001346 eV
 added-field ion interaction         14.767160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14791E-03    rms(broyden)= 0.14627E-03
  rms(prec ) = 0.15350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2042
 11.9380  7.1631  3.5954  3.5954  2.2301  2.1000  1.6001  1.6001  1.8439  1.1445
  1.1445  0.7087  0.7087  0.9074  0.9074  0.9028  0.8059  0.8059  0.6741  0.6741
  0.6029  0.5155  0.4910  0.0903  0.3997  0.3773  0.1638  0.1681  0.1788  0.1788
  0.3489  0.2062  0.3251  0.3097  0.3002  0.2356  0.2866  0.2431  0.2492  0.2532
  0.2624  0.2732  0.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.41799332
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.62814176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83974764
  PAW double counting   =     62575.63991593   -60955.39474007
  entropy T*S    EENTRO =         0.00256784
  eigenvalues    EBANDS =     -2636.98324574
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05851470 eV

  energy without entropy =     -417.06108253  energy(sigma->0) =     -417.05937064


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




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


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

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.2098356E-04  (-0.2210868E-07)
 number of electron     674.0000015 magnetization      -0.0019736
 augmentation part      200.1772905 magnetization      -0.0014376

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.214565 electrons x Angstroem
 Tr[quadrupol]    -14405.205092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001347 eV
 added-field ion interaction         14.770555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82502E-04    rms(broyden)= 0.79531E-04
  rms(prec ) = 0.88260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2188
 11.9488  7.8346  3.6531  3.6531  2.3502  2.1235  1.6835  1.6835  1.8474  1.1956
  1.1956  0.6916  0.6916  0.8924  0.8924  0.9167  0.8475  0.8475  0.7537  0.6947
  0.6083  0.6083  0.5162  0.0906  0.4259  0.3869  0.3701  0.1638  0.1681  0.1786
  0.1786  0.1900  0.3420  0.3194  0.3081  0.2976  0.2358  0.2862  0.2432  0.2493
  0.2536  0.2617  0.2732  0.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.42138760
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.62925049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83976323
  PAW double counting   =     62575.65148285   -60955.40628857
  entropy T*S    EENTRO =         0.00256852
  eigenvalues    EBANDS =     -2636.98558697
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05853568 eV

  energy without entropy =     -417.06110420  energy(sigma->0) =     -417.05939185


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




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


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

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.1796421E-04  (-0.1514220E-07)
 number of electron     674.0000015 magnetization      -0.0006595
 augmentation part      200.1772788 magnetization      -0.0001575

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.214579 electrons x Angstroem
 Tr[quadrupol]    -14405.204029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001347 eV
 added-field ion interaction         14.771540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71011E-04    rms(broyden)= 0.67539E-04
  rms(prec ) = 0.74599E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2229
 11.8092  6.3009  4.3002  3.1734  2.8796  2.1889  1.7833  1.4309  1.3354  1.0381
  1.0381  0.8283  0.8283  0.7439  0.7439  0.7376  0.6017  0.6017  0.5086  0.5086
  0.5093  0.0965  0.4143  0.3887  0.1639  0.1681  0.1894  0.1795  0.3518  0.3305
  0.3191  0.3103  0.2985  0.2377  0.2806  0.2736  0.2694  0.2455  0.2559  0.2514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.42237321
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.63416992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83979354
  PAW double counting   =     62575.65212683   -60955.40690617
  entropy T*S    EENTRO =         0.00256782
  eigenvalues    EBANDS =     -2636.98172710
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05855364 eV

  energy without entropy =     -417.06112146  energy(sigma->0) =     -417.05940958


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




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


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

 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.1034353E-04  (-0.1416606E-07)
 number of electron     674.0000015 magnetization      -0.0006010
 augmentation part      200.1772599 magnetization      -0.0004270

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.214581 electrons x Angstroem
 Tr[quadrupol]    -14405.170726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001347 eV
 added-field ion interaction         14.131454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40239E-04    rms(broyden)= 0.33734E-04
  rms(prec ) = 0.38418E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2261
 11.8137  6.4586  4.4358  3.0850  3.0850  2.2063  1.9656  1.3722  1.3722  1.1671
  1.1671  0.8147  0.8147  0.7446  0.7367  0.7367  0.6512  0.6020  0.5878  0.5012
  0.5012  0.4723  0.0982  0.3997  0.3861  0.1638  0.1681  0.1777  0.1845  0.3499
  0.3281  0.3165  0.3065  0.2949  0.2374  0.2774  0.2712  0.2668  0.2454  0.2518
  0.2556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.78228682
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.64705121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83988961
  PAW double counting   =     62575.65810781   -60955.41284324
  entropy T*S    EENTRO =         0.00256775
  eigenvalues    EBANDS =     -2636.32890968
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05856399 eV

  energy without entropy =     -417.06113174  energy(sigma->0) =     -417.05941990


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




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


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

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.7075236E-05  (-0.1136275E-07)
 number of electron     674.0000015 magnetization      -0.0006010
 augmentation part      200.1772599 magnetization      -0.0004270

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.214639 electrons x Angstroem
 Tr[quadrupol]    -14404.942881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001348 eV
 added-field ion interaction          9.652462 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.30329419
  Ewald energy   TEWEN  =    350040.09675483
  -Hartree energ DENC   =   -399866.64558964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.83989698
  PAW double counting   =     62575.65788856   -60955.41261677
  entropy T*S    EENTRO =         0.00256752
  eigenvalues    EBANDS =     -2631.85140005
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.05857106 eV

  energy without entropy =     -417.06113859  energy(sigma->0) =     -417.05942690


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.5201  0.7215  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.0139       2 -74.0125       3 -74.0146       4 -74.0107       5 -74.0094
       6 -73.9932       7 -74.0112       8 -74.0091       9 -73.9944      10 -74.0098
      11 -74.0116      12 -74.0106      13 -73.9939      14 -74.0086      15 -74.0090
      16 -73.9941      17 -74.5155      18 -74.5080      19 -74.5154      20 -74.4986
      21 -74.5137      22 -74.4995      23 -74.5095      24 -74.4791      25 -74.5146
      26 -74.5172      27 -74.5008      28 -74.4863      29 -74.5297      30 -74.5245
      31 -74.4821      32 -74.5255      33 -74.4790      34 -74.4702      35 -74.4916
      36 -74.4827      37 -74.4804      38 -74.4857      39 -74.4863      40 -74.4803
      41 -74.4807      42 -74.4900      43 -74.4871      44 -74.4859      45 -74.4843
      46 -74.4898      47 -74.4865      48 -74.4781      49 -74.0267      50 -73.9569
      51 -74.2950      52 -73.9644      53 -73.9596      54 -73.9790      55 -73.9538
      56 -73.9942      57 -73.9580      58 -73.9592      59 -73.9747      60 -73.9884
      61 -73.9881      62 -73.9726      63 -73.9952      64 -73.9876      65 -41.5284
      66 -41.2703      67 -40.0224      68 -40.8136      69 -78.1918      70 -77.3430
      71 -75.7581      72 -76.1405      73 -94.1391
 
 
 
 E-fermi :  -0.3189     XC(G=0):  -5.1539     alpha+bet : -5.3695

 Fermi energy:        -0.3188624026

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4013      1.00000
      2     -22.6757      1.00000
      3     -21.6669      1.00000
      4     -20.6773      1.00000
      5     -10.3498      1.00000
      6     -10.1678      1.00000
      7      -9.9448      1.00000
      8      -9.6679      1.00000
      9      -8.5961      1.00000
     10      -8.1162      1.00000
     11      -8.1107      1.00000
     12      -8.1088      1.00000
     13      -8.1048      1.00000
     14      -8.0988      1.00000
     15      -8.0972      1.00000
     16      -7.8358      1.00000
     17      -7.4671      1.00000
     18      -7.4138      1.00000
     19      -7.2092      1.00000
     20      -7.1750      1.00000
     21      -7.1708      1.00000
     22      -7.1253      1.00000
     23      -7.0319      1.00000
     24      -7.0306      1.00000
     25      -7.0293      1.00000
     26      -7.0251      1.00000
     27      -7.0235      1.00000
     28      -7.0214      1.00000
     29      -7.0201      1.00000
     30      -7.0179      1.00000
     31      -6.8737      1.00000
     32      -6.5702      1.00000
     33      -6.5662      1.00000
     34      -6.5613      1.00000
     35      -6.3168      1.00000
     36      -6.2792      1.00000
     37      -6.2782      1.00000
     38      -6.2773      1.00000
     39      -6.2654      1.00000
     40      -6.2626      1.00000
     41      -6.2604      1.00000
     42      -6.2593      1.00000
     43      -6.2565      1.00000
     44      -6.2559      1.00000
     45      -6.2549      1.00000
     46      -6.2528      1.00000
     47      -6.2525      1.00000
     48      -6.2500      1.00000
     49      -6.2495      1.00000
     50      -6.2407      1.00000
     51      -6.1714      1.00000
     52      -6.1694      1.00000
     53      -6.1656      1.00000
     54      -6.1233      1.00000
     55      -6.1215      1.00000
     56      -6.1101      1.00000
     57      -6.1059      1.00000
     58      -6.1011      1.00000
     59      -6.0977      1.00000
     60      -6.0724      1.00000
     61      -5.9633      1.00000
     62      -5.9089      1.00000
     63      -5.9059      1.00000
     64      -5.9038      1.00000
     65      -5.8984      1.00000
     66      -5.8897      1.00000
     67      -5.8293      1.00000
     68      -5.7849      1.00000
     69      -5.7818      1.00000
     70      -5.7774      1.00000
     71      -5.7757      1.00000
     72      -5.7742      1.00000
     73      -5.7357      1.00000
     74      -5.4415      1.00000
     75      -5.4321      1.00000
     76      -5.4302      1.00000
     77      -5.4290      1.00000
     78      -5.4273      1.00000
     79      -5.4251      1.00000
     80      -5.3738      1.00000
     81      -5.3508      1.00000
     82      -5.3458      1.00000
     83      -5.2874      1.00000
     84      -5.2797      1.00000
     85      -5.2762      1.00000
     86      -5.2758      1.00000
     87      -5.2751      1.00000
     88      -5.2575      1.00000
     89      -5.2402      1.00000
     90      -5.2392      1.00000
     91      -5.2347      1.00000
     92      -5.2317      1.00000
     93      -5.2275      1.00000
     94      -5.2247      1.00000
     95      -4.9728      1.00000
     96      -4.8477      1.00000
     97      -4.8353      1.00000
     98      -4.8327      1.00000
     99      -4.8290      1.00000
    100      -4.8231      1.00000
    101      -4.7976      1.00000
    102      -4.7762      1.00000
    103      -4.7744      1.00000
    104      -4.7686      1.00000
    105      -4.7659      1.00000
    106      -4.7639      1.00000
    107      -4.7626      1.00000
    108      -4.7617      1.00000
    109      -4.7575      1.00000
    110      -4.7572      1.00000
    111      -4.7532      1.00000
    112      -4.7500      1.00000
    113      -4.7175      1.00000
    114      -4.6262      1.00000
    115      -4.6192      1.00000
    116      -4.6155      1.00000
    117      -4.6126      1.00000
    118      -4.6111      1.00000
    119      -4.5518      1.00000
    120      -4.4375      1.00000
    121      -4.3476      1.00000
    122      -4.3368      1.00000
    123      -4.3323      1.00000
    124      -4.3283      1.00000
    125      -4.3251      1.00000
    126      -4.3218      1.00000
    127      -4.3185      1.00000
    128      -4.3179      1.00000
    129      -4.2701      1.00000
    130      -4.2320      1.00000
    131      -4.2268      1.00000
    132      -4.2137      1.00000
    133      -4.1836      1.00000
    134      -4.1790      1.00000
    135      -4.1661      1.00000
    136      -4.1649      1.00000
    137      -4.1614      1.00000
    138      -4.1600      1.00000
    139      -4.1360      1.00000
    140      -4.0269      1.00000
    141      -4.0179      1.00000
    142      -4.0138      1.00000
    143      -4.0097      1.00000
    144      -4.0072      1.00000
    145      -4.0019      1.00000
    146      -3.9990      1.00000
    147      -3.9952      1.00000
    148      -3.9755      1.00000
    149      -3.8889      1.00000
    150      -3.8869      1.00000
    151      -3.7962      1.00000
    152      -3.7927      1.00000
    153      -3.7877      1.00000
    154      -3.7862      1.00000
    155      -3.7818      1.00000
    156      -3.7644      1.00000
    157      -3.7076      1.00000
    158      -3.7003      1.00000
    159      -3.6968      1.00000
    160      -3.5558      1.00000
    161      -3.5410      1.00000
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     11      -8.4103      1.00000
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     15      -7.5224      1.00000
     16      -7.5189      1.00000
     17      -7.3952      1.00000
     18      -7.2336      1.00000
     19      -7.2177      1.00000
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     21      -7.1848      1.00000
     22      -7.1844      1.00000
     23      -7.0385      1.00000
     24      -7.0004      1.00000
     25      -6.9585      1.00000
     26      -6.9362      1.00000
     27      -6.8438      1.00000
     28      -6.8423      1.00000
     29      -6.8050      1.00000
     30      -6.7780      1.00000
     31      -6.7698      1.00000
     32      -6.6854      1.00000
     33      -6.6770      1.00000
     34      -6.6384      1.00000
     35      -6.5611      1.00000
     36      -6.5602      1.00000
     37      -6.5474      1.00000
     38      -6.4521      1.00000
     39      -6.4460      1.00000
     40      -6.4416      1.00000
     41      -6.4228      1.00000
     42      -6.4191      1.00000
     43      -6.3309      1.00000
     44      -6.3166      1.00000
     45      -6.2988      1.00000
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     47      -6.2584      1.00000
     48      -6.1998      1.00000
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     50      -6.1312      1.00000
     51      -6.1268      1.00000
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     55      -6.0945      1.00000
     56      -6.0862      1.00000
     57      -6.0626      1.00000
     58      -6.0556      1.00000
     59      -6.0426      1.00000
     60      -6.0400      1.00000
     61      -6.0345      1.00000
     62      -6.0286      1.00000
     63      -6.0260      1.00000
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     65      -5.9577      1.00000
     66      -5.9540      1.00000
     67      -5.9014      1.00000
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     70      -5.8152      1.00000
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     84      -5.3326      1.00000
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     88      -5.1836      1.00000
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     96      -5.0452      1.00000
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     98      -4.9854      1.00000
     99      -4.9489      1.00000
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    144      -3.9792      1.00000
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 k-point     5 :      -0.3333    0.3333    0.0000
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     10      -9.2290      1.00000
     11      -7.9602      1.00000
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     13      -7.9033      1.00000
     14      -7.7968      1.00000
     15      -7.5467      1.00000
     16      -7.5378      1.00000
     17      -7.5313      1.00000
     18      -7.1218      1.00000
     19      -7.0695      1.00000
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     21      -7.0615      1.00000
     22      -7.0555      1.00000
     23      -7.0478      1.00000
     24      -6.9747      1.00000
     25      -6.7858      1.00000
     26      -6.7838      1.00000
     27      -6.7759      1.00000
     28      -6.7646      1.00000
     29      -6.7571      1.00000
     30      -6.7398      1.00000
     31      -6.7058      1.00000
     32      -6.7009      1.00000
     33      -6.6992      1.00000
     34      -6.6959      1.00000
     35      -6.6945      1.00000
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     40      -6.5535      1.00000
     41      -6.5463      1.00000
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     60      -6.0652      1.00000
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    125      -4.3957      1.00000
    126      -4.3904      1.00000
    127      -4.3887      1.00000
    128      -4.3866      1.00000
    129      -4.3342      1.00000
    130      -4.1306      1.00000
    131      -4.1046      1.00000
    132      -4.0998      1.00000
    133      -4.0852      1.00000
    134      -4.0837      1.00000
    135      -4.0773      1.00000
    136      -4.0699      1.00000
    137      -4.0665      1.00000
    138      -4.0496      1.00000
    139      -4.0363      1.00000
    140      -4.0104      1.00000
    141      -3.9351      1.00000
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    150      -3.8329      1.00000
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    152      -3.8302      1.00000
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    154      -3.8072      1.00000
    155      -3.8021      1.00000
    156      -3.7690      1.00000
    157      -3.7589      1.00000
    158      -3.7536      1.00000
    159      -3.7520      1.00000
    160      -3.7365      1.00000
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    164      -3.6683      1.00000
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    290      -1.1573      1.00000
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    292      -1.1386      1.00000
    293      -1.1294      1.00000
    294      -1.1265      1.00000
    295      -1.1247      1.00000
    296      -1.1192      1.00000
    297      -1.1050      1.00000
    298      -1.0964      1.00000
    299      -1.0943      1.00000
    300      -1.0872      1.00000
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    304      -0.9281      1.00000
    305      -0.8640      1.00000
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    307      -0.8452      1.00000
    308      -0.8323      1.00000
    309      -0.8284      1.00000
    310      -0.7806      1.00000
    311      -0.7441      1.00000
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    320      -0.6237      1.00000
    321      -0.6148      1.00000
    322      -0.5979      1.00000
    323      -0.5626      1.00000
    324      -0.5546      1.00000
    325      -0.5503      1.00000
    326      -0.5464      1.00000
    327      -0.5395      1.00000
    328      -0.5310      1.00000
    329      -0.5245      1.00000
    330      -0.5191      1.00000
    331      -0.5077      1.00000
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    334      -0.4972      1.00000
    335      -0.4936      1.00000
    336      -0.4848      1.00001
    337      -0.4811      1.00002
    338      -0.4779      1.00003
    339      -0.4754      1.00004
    340      -0.4521      1.00054
    341      -0.4441      1.00114
    342      -0.4378      1.00195
    343      -0.3288      0.66433
    344      -0.2157     -0.00647
    345      -0.2083     -0.00382
    346      -0.2062     -0.00325
    347      -0.1995     -0.00188
    348      -0.1961     -0.00141
    349      -0.1775     -0.00024
    350      -0.1528     -0.00001
    351      -0.1518     -0.00001
    352      -0.1152     -0.00000
    353       0.1135     -0.00000
    354       0.1163     -0.00000
    355       0.1309     -0.00000
    356       0.1347     -0.00000
    357       0.1355     -0.00000
    358       0.1422     -0.00000
    359       0.3372     -0.00000
    360       0.3471     -0.00000
    361       0.3563     -0.00000
    362       0.3600     -0.00000
    363       0.3639     -0.00000
    364       0.3651     -0.00000
    365       0.4754     -0.00000
    366       0.4934     -0.00000
    367       0.5631     -0.00000
    368       0.8814     -0.00000
    369       0.8995     -0.00000
    370       1.0082     -0.00000
    371       1.3914      0.00000
    372       1.4028      0.00000
    373       1.4120      0.00000
    374       1.4234      0.00000
    375       1.4270      0.00000
    376       1.5780      0.00000
    377       2.3313      0.00000
    378       2.4478      0.00000
    379       2.4876      0.00000
    380       2.5474      0.00000
    381       2.5791      0.00000
    382       2.6608      0.00000
    383       2.7686      0.00000
    384       2.9677      0.00000
    385       2.9717      0.00000
    386       2.9739      0.00000
    387       3.4364      0.00000
    388       3.4414      0.00000
    389       3.4493      0.00000
    390       3.6626      0.00000
    391       3.6751      0.00000
    392       3.6936      0.00000
    393       3.7146      0.00000
    394       3.7221      0.00000
    395       3.8561      0.00000
    396       3.9023      0.00000
    397       3.9116      0.00000
    398       3.9235      0.00000
    399       4.3129      0.00000
    400       4.3218      0.00000
    401       4.3325      0.00000
    402       4.5641      0.00000
    403       4.5958      0.00000
    404       4.6194      0.00000
    405       4.6365      0.00000
    406       4.8444      0.00000
    407       5.0517      0.00000
    408       5.1869      0.00000
    409       5.2800      0.00000
    410       5.3187      0.00000
    411       5.4064      0.00000
    412       5.5684      0.00000
    413       5.6799      0.00000
    414       5.6961      0.00000
    415       5.7118      0.00000
    416       5.7388      0.00000
    417       5.7887      0.00000
    418       5.8260      0.00000
    419       5.8830      0.00000
    420       5.9102      0.00000
    421       5.9592      0.00000
    422       6.0730      0.00000
    423       6.1248      0.00000
    424       6.1959      0.00000
    425       6.2861      0.00000
    426       6.3175      0.00000
    427       6.3464      0.00000
    428       6.3628      0.00000
    429       6.3908      0.00000
    430       6.4101      0.00000
    431       6.4593      0.00000
    432       6.4959      0.00000
    433       6.5067      0.00000
    434       6.5185      0.00000
    435       6.5475      0.00000
    436       6.6011      0.00000
    437       6.6902      0.00000
    438       6.7253      0.00000
    439       6.8444      0.00000
    440       6.8717      0.00000
    441       6.9094      0.00000
    442       7.0387      0.00000
    443       7.2050      0.00000
    444       7.2783      0.00000
    445       7.3395      0.00000
    446       7.4503      0.00000
    447       7.5304      0.00000
    448       7.6492      0.00000
 Fermi energy:        -0.3188624026

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4013      1.00000
      2     -22.6757      1.00000
      3     -21.6669      1.00000
      4     -20.6773      1.00000
      5     -10.3498      1.00000
      6     -10.1678      1.00000
      7      -9.9448      1.00000
      8      -9.6680      1.00000
      9      -8.5961      1.00000
     10      -8.1162      1.00000
     11      -8.1107      1.00000
     12      -8.1088      1.00000
     13      -8.1047      1.00000
     14      -8.0988      1.00000
     15      -8.0972      1.00000
     16      -7.8358      1.00000
     17      -7.4671      1.00000
     18      -7.4138      1.00000
     19      -7.2092      1.00000
     20      -7.1750      1.00000
     21      -7.1708      1.00000
     22      -7.1253      1.00000
     23      -7.0319      1.00000
     24      -7.0306      1.00000
     25      -7.0293      1.00000
     26      -7.0251      1.00000
     27      -7.0235      1.00000
     28      -7.0214      1.00000
     29      -7.0201      1.00000
     30      -7.0179      1.00000
     31      -6.8737      1.00000
     32      -6.5702      1.00000
     33      -6.5662      1.00000
     34      -6.5613      1.00000
     35      -6.3168      1.00000
     36      -6.2792      1.00000
     37      -6.2782      1.00000
     38      -6.2773      1.00000
     39      -6.2654      1.00000
     40      -6.2627      1.00000
     41      -6.2604      1.00000
     42      -6.2593      1.00000
     43      -6.2565      1.00000
     44      -6.2559      1.00000
     45      -6.2549      1.00000
     46      -6.2528      1.00000
     47      -6.2525      1.00000
     48      -6.2500      1.00000
     49      -6.2495      1.00000
     50      -6.2407      1.00000
     51      -6.1714      1.00000
     52      -6.1694      1.00000
     53      -6.1656      1.00000
     54      -6.1233      1.00000
     55      -6.1215      1.00000
     56      -6.1101      1.00000
     57      -6.1059      1.00000
     58      -6.1011      1.00000
     59      -6.0978      1.00000
     60      -6.0724      1.00000
     61      -5.9633      1.00000
     62      -5.9089      1.00000
     63      -5.9059      1.00000
     64      -5.9038      1.00000
     65      -5.8984      1.00000
     66      -5.8897      1.00000
     67      -5.8293      1.00000
     68      -5.7849      1.00000
     69      -5.7818      1.00000
     70      -5.7774      1.00000
     71      -5.7757      1.00000
     72      -5.7742      1.00000
     73      -5.7357      1.00000
     74      -5.4415      1.00000
     75      -5.4321      1.00000
     76      -5.4302      1.00000
     77      -5.4290      1.00000
     78      -5.4274      1.00000
     79      -5.4251      1.00000
     80      -5.3738      1.00000
     81      -5.3508      1.00000
     82      -5.3458      1.00000
     83      -5.2875      1.00000
     84      -5.2797      1.00000
     85      -5.2762      1.00000
     86      -5.2758      1.00000
     87      -5.2751      1.00000
     88      -5.2575      1.00000
     89      -5.2402      1.00000
     90      -5.2392      1.00000
     91      -5.2347      1.00000
     92      -5.2317      1.00000
     93      -5.2275      1.00000
     94      -5.2247      1.00000
     95      -4.9728      1.00000
     96      -4.8477      1.00000
     97      -4.8353      1.00000
     98      -4.8327      1.00000
     99      -4.8290      1.00000
    100      -4.8231      1.00000
    101      -4.7976      1.00000
    102      -4.7762      1.00000
    103      -4.7744      1.00000
    104      -4.7686      1.00000
    105      -4.7659      1.00000
    106      -4.7639      1.00000
    107      -4.7626      1.00000
    108      -4.7617      1.00000
    109      -4.7575      1.00000
    110      -4.7572      1.00000
    111      -4.7532      1.00000
    112      -4.7500      1.00000
    113      -4.7175      1.00000
    114      -4.6262      1.00000
    115      -4.6192      1.00000
    116      -4.6155      1.00000
    117      -4.6126      1.00000
    118      -4.6111      1.00000
    119      -4.5518      1.00000
    120      -4.4375      1.00000
    121      -4.3476      1.00000
    122      -4.3368      1.00000
    123      -4.3323      1.00000
    124      -4.3283      1.00000
    125      -4.3251      1.00000
    126      -4.3218      1.00000
    127      -4.3185      1.00000
    128      -4.3179      1.00000
    129      -4.2701      1.00000
    130      -4.2321      1.00000
    131      -4.2268      1.00000
    132      -4.2137      1.00000
    133      -4.1836      1.00000
    134      -4.1790      1.00000
    135      -4.1661      1.00000
    136      -4.1649      1.00000
    137      -4.1614      1.00000
    138      -4.1600      1.00000
    139      -4.1360      1.00000
    140      -4.0269      1.00000
    141      -4.0179      1.00000
    142      -4.0138      1.00000
    143      -4.0097      1.00000
    144      -4.0072      1.00000
    145      -4.0019      1.00000
    146      -3.9990      1.00000
    147      -3.9952      1.00000
    148      -3.9755      1.00000
    149      -3.8889      1.00000
    150      -3.8869      1.00000
    151      -3.7962      1.00000
    152      -3.7927      1.00000
    153      -3.7877      1.00000
    154      -3.7862      1.00000
    155      -3.7818      1.00000
    156      -3.7644      1.00000
    157      -3.7076      1.00000
    158      -3.7003      1.00000
    159      -3.6968      1.00000
    160      -3.5559      1.00000
    161      -3.5410      1.00000
    162      -3.5404      1.00000
    163      -3.5375      1.00000
    164      -3.5349      1.00000
    165      -3.5258      1.00000
    166      -3.4658      1.00000
    167      -3.4545      1.00000
    168      -3.4492      1.00000
    169      -3.4465      1.00000
    170      -3.4353      1.00000
    171      -3.4300      1.00000
    172      -3.4261      1.00000
    173      -3.4234      1.00000
    174      -3.3802      1.00000
    175      -3.3764      1.00000
    176      -3.3643      1.00000
    177      -3.3544      1.00000
    178      -3.3494      1.00000
    179      -3.3469      1.00000
    180      -3.3459      1.00000
    181      -3.3434      1.00000
    182      -3.3409      1.00000
    183      -3.3398      1.00000
    184      -3.3373      1.00000
    185      -3.3349      1.00000
    186      -3.3322      1.00000
    187      -3.3286      1.00000
    188      -3.3280      1.00000
    189      -3.3218      1.00000
    190      -3.3203      1.00000
    191      -3.3183      1.00000
    192      -3.3158      1.00000
    193      -3.3076      1.00000
    194      -3.2798      1.00000
    195      -3.2059      1.00000
    196      -3.2042      1.00000
    197      -3.1960      1.00000
    198      -3.1921      1.00000
    199      -3.1898      1.00000
    200      -3.1862      1.00000
    201      -3.1438      1.00000
    202      -3.1433      1.00000
    203      -3.1360      1.00000
    204      -3.1274      1.00000
    205      -3.1217      1.00000
    206      -3.1002      1.00000
    207      -3.0884      1.00000
    208      -3.0469      1.00000
    209      -3.0428      1.00000
    210      -3.0415      1.00000
    211      -3.0215      1.00000
    212      -3.0182      1.00000
    213      -3.0145      1.00000
    214      -2.9976      1.00000
    215      -2.9764      1.00000
    216      -2.9231      1.00000
    217      -2.7803      1.00000
    218      -2.6421      1.00000
    219      -2.6379      1.00000
    220      -2.6370      1.00000
    221      -2.6355      1.00000
    222      -2.6330      1.00000
    223      -2.6281      1.00000
    224      -2.5632      1.00000
    225      -2.5612      1.00000
    226      -2.5590      1.00000
    227      -2.5548      1.00000
    228      -2.5545      1.00000
    229      -2.5506      1.00000
    230      -2.5367      1.00000
    231      -2.5329      1.00000
    232      -2.5279      1.00000
    233      -2.4514      1.00000
    234      -2.4421      1.00000
    235      -2.4164      1.00000
    236      -2.3769      1.00000
    237      -2.3727      1.00000
    238      -2.3667      1.00000
    239      -2.3650      1.00000
    240      -2.3627      1.00000
    241      -2.3538      1.00000
    242      -2.2818      1.00000
    243      -2.2639      1.00000
    244      -2.2597      1.00000
    245      -2.2549      1.00000
    246      -2.2528      1.00000
    247      -2.1581      1.00000
    248      -2.0010      1.00000
    249      -1.9927      1.00000
    250      -1.9897      1.00000
    251      -1.9716      1.00000
    252      -1.9709      1.00000
    253      -1.9692      1.00000
    254      -1.9183      1.00000
    255      -1.9046      1.00000
    256      -1.8986      1.00000
    257      -1.8882      1.00000
    258      -1.8767      1.00000
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     21      -7.1854      1.00000
     22      -7.1818      1.00000
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     27      -6.8454      1.00000
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     29      -6.8049      1.00000
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     33      -6.6753      1.00000
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     40      -6.4404      1.00000
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 k-point     4 :       0.0000    0.3333    0.0000
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     16      -7.5188      1.00000
     17      -7.3952      1.00000
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     27      -6.8438      1.00000
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     31      -6.7698      1.00000
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    221      -2.4653      1.00000
    222      -2.4356      1.00000
    223      -2.4290      1.00000
    224      -2.4192      1.00000
    225      -2.3789      1.00000
    226      -2.3690      1.00000
    227      -2.3608      1.00000
    228      -2.3421      1.00000
    229      -2.3334      1.00000
    230      -2.3260      1.00000
    231      -2.3169      1.00000
    232      -2.3131      1.00000
    233      -2.3055      1.00000
    234      -2.2938      1.00000
    235      -2.2839      1.00000
    236      -2.2713      1.00000
    237      -2.2665      1.00000
    238      -2.1989      1.00000
    239      -2.1928      1.00000
    240      -2.1846      1.00000
    241      -2.1763      1.00000
    242      -2.1751      1.00000
    243      -2.1719      1.00000
    244      -2.1618      1.00000
    245      -2.1464      1.00000
    246      -2.1062      1.00000
    247      -2.0496      1.00000
    248      -2.0472      1.00000
    249      -2.0381      1.00000
    250      -2.0332      1.00000
    251      -2.0303      1.00000
    252      -2.0193      1.00000
    253      -2.0059      1.00000
    254      -1.9852      1.00000
    255      -1.9794      1.00000
    256      -1.9600      1.00000
    257      -1.9584      1.00000
    258      -1.9372      1.00000
    259      -1.9323      1.00000
    260      -1.9273      1.00000
    261      -1.7226      1.00000
    262      -1.6978      1.00000
    263      -1.6802      1.00000
    264      -1.5879      1.00000
    265      -1.5825      1.00000
    266      -1.5781      1.00000
    267      -1.5448      1.00000
    268      -1.5347      1.00000
    269      -1.5281      1.00000
    270      -1.5235      1.00000
    271      -1.5200      1.00000
    272      -1.4944      1.00000
    273      -1.4571      1.00000
    274      -1.4298      1.00000
    275      -1.4159      1.00000
    276      -1.3979      1.00000
    277      -1.3232      1.00000
    278      -1.3125      1.00000
    279      -1.3057      1.00000
    280      -1.3018      1.00000
    281      -1.2968      1.00000
    282      -1.2917      1.00000
    283      -1.2891      1.00000
    284      -1.2784      1.00000
    285      -1.2499      1.00000
    286      -1.2049      1.00000
    287      -1.1846      1.00000
    288      -1.1707      1.00000
    289      -1.1625      1.00000
    290      -1.1573      1.00000
    291      -1.1505      1.00000
    292      -1.1386      1.00000
    293      -1.1294      1.00000
    294      -1.1265      1.00000
    295      -1.1247      1.00000
    296      -1.1192      1.00000
    297      -1.1050      1.00000
    298      -1.0964      1.00000
    299      -1.0943      1.00000
    300      -1.0872      1.00000
    301      -1.0482      1.00000
    302      -1.0332      1.00000
    303      -1.0028      1.00000
    304      -0.9281      1.00000
    305      -0.8640      1.00000
    306      -0.8549      1.00000
    307      -0.8453      1.00000
    308      -0.8323      1.00000
    309      -0.8284      1.00000
    310      -0.7806      1.00000
    311      -0.7441      1.00000
    312      -0.7364      1.00000
    313      -0.7277      1.00000
    314      -0.6663      1.00000
    315      -0.6549      1.00000
    316      -0.6523      1.00000
    317      -0.6481      1.00000
    318      -0.6437      1.00000
    319      -0.6257      1.00000
    320      -0.6237      1.00000
    321      -0.6148      1.00000
    322      -0.5979      1.00000
    323      -0.5626      1.00000
    324      -0.5546      1.00000
    325      -0.5503      1.00000
    326      -0.5464      1.00000
    327      -0.5395      1.00000
    328      -0.5311      1.00000
    329      -0.5246      1.00000
    330      -0.5191      1.00000
    331      -0.5077      1.00000
    332      -0.5037      1.00000
    333      -0.5012      1.00000
    334      -0.4972      1.00000
    335      -0.4936      1.00000
    336      -0.4848      1.00001
    337      -0.4811      1.00002
    338      -0.4779      1.00003
    339      -0.4754      1.00004
    340      -0.4521      1.00054
    341      -0.4441      1.00114
    342      -0.4378      1.00195
    343      -0.3288      0.66459
    344      -0.2157     -0.00647
    345      -0.2083     -0.00382
    346      -0.2062     -0.00325
    347      -0.1995     -0.00189
    348      -0.1961     -0.00141
    349      -0.1775     -0.00024
    350      -0.1528     -0.00001
    351      -0.1518     -0.00001
    352      -0.1152     -0.00000
    353       0.1135     -0.00000
    354       0.1163     -0.00000
    355       0.1309     -0.00000
    356       0.1346     -0.00000
    357       0.1355     -0.00000
    358       0.1422     -0.00000
    359       0.3372     -0.00000
    360       0.3471     -0.00000
    361       0.3563     -0.00000
    362       0.3599     -0.00000
    363       0.3639     -0.00000
    364       0.3651     -0.00000
    365       0.4754     -0.00000
    366       0.4934     -0.00000
    367       0.5631     -0.00000
    368       0.8814     -0.00000
    369       0.8995     -0.00000
    370       1.0082     -0.00000
    371       1.3914      0.00000
    372       1.4028      0.00000
    373       1.4120      0.00000
    374       1.4234      0.00000
    375       1.4269      0.00000
    376       1.5780      0.00000
    377       2.3313      0.00000
    378       2.4478      0.00000
    379       2.4876      0.00000
    380       2.5474      0.00000
    381       2.5791      0.00000
    382       2.6608      0.00000
    383       2.7686      0.00000
    384       2.9677      0.00000
    385       2.9716      0.00000
    386       2.9739      0.00000
    387       3.4364      0.00000
    388       3.4413      0.00000
    389       3.4493      0.00000
    390       3.6626      0.00000
    391       3.6751      0.00000
    392       3.6935      0.00000
    393       3.7146      0.00000
    394       3.7221      0.00000
    395       3.8561      0.00000
    396       3.9023      0.00000
    397       3.9116      0.00000
    398       3.9235      0.00000
    399       4.3129      0.00000
    400       4.3218      0.00000
    401       4.3325      0.00000
    402       4.5643      0.00000
    403       4.5962      0.00000
    404       4.6194      0.00000
    405       4.6367      0.00000
    406       4.8457      0.00000
    407       5.0535      0.00000
    408       5.1888      0.00000
    409       5.2817      0.00000
    410       5.3212      0.00000
    411       5.4066      0.00000
    412       5.5697      0.00000
    413       5.6746      0.00000
    414       5.6885      0.00000
    415       5.7091      0.00000
    416       5.7395      0.00000
    417       5.7889      0.00000
    418       5.8295      0.00000
    419       5.8849      0.00000
    420       5.9114      0.00000
    421       5.9591      0.00000
    422       6.0813      0.00000
    423       6.1401      0.00000
    424       6.2199      0.00000
    425       6.2886      0.00000
    426       6.3218      0.00000
    427       6.3516      0.00000
    428       6.3930      0.00000
    429       6.4360      0.00000
    430       6.4526      0.00000
    431       6.4755      0.00000
    432       6.5028      0.00000
    433       6.5097      0.00000
    434       6.5237      0.00000
    435       6.5528      0.00000
    436       6.6147      0.00000
    437       6.6989      0.00000
    438       6.7319      0.00000
    439       6.8488      0.00000
    440       6.8721      0.00000
    441       6.9138      0.00000
    442       7.0737      0.00000
    443       7.4382      0.00000
    444       7.4822      0.00000
    445       7.6540      0.00000
    446       7.8432      0.00000
    447       7.8881      0.00000
    448       7.8950      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -6.743   0.000  -0.001  -0.012   0.000  -6.839   0.000  -0.001
  0.000  -6.630  -0.000   0.001  -0.012   0.000  -6.729  -0.000
 -0.001  -0.000  -6.621   0.000   0.001  -0.001  -0.000  -6.720
 -0.012   0.001   0.000  -6.632   0.000  -0.012   0.001   0.000
  0.000  -0.012   0.001   0.000  -6.743   0.000  -0.012   0.001
 -6.839   0.000  -0.001  -0.012   0.000  -6.918   0.000  -0.001
  0.000  -6.729  -0.000   0.001  -0.012   0.000  -6.811  -0.000
 -0.001  -0.000  -6.720   0.000   0.001  -0.001  -0.000  -6.803
 -0.012   0.001   0.000  -6.730   0.000  -0.012   0.001   0.000
  0.000  -0.012   0.001   0.000  -6.839   0.000  -0.012   0.001
 -0.000   0.000  -0.035  -0.000   0.000  -0.000   0.000  -0.035
 -0.000   0.000  -0.052  -0.000   0.000  -0.000   0.000  -0.051
 -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000   0.000  -0.005  -0.000  -0.000   0.000   0.000  -0.005
  0.001   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000
 -0.000   0.001  -0.000  -0.000   0.001  -0.000   0.001  -0.000
 -0.000   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.004
  0.001  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -6.743   0.000  -0.001  -0.012   0.000  -6.839   0.000  -0.001
  0.000  -6.630  -0.000   0.001  -0.012   0.000  -6.729  -0.000
 -0.001  -0.000  -6.621   0.000   0.001  -0.001  -0.000  -6.720
 -0.012   0.001   0.000  -6.632   0.000  -0.012   0.001   0.000
  0.000  -0.012   0.001   0.000  -6.743   0.000  -0.012   0.001
 -6.839   0.000  -0.001  -0.012   0.000  -6.918   0.000  -0.001
  0.000  -6.729  -0.000   0.001  -0.012   0.000  -6.811  -0.000
 -0.001  -0.000  -6.720   0.000   0.001  -0.001  -0.000  -6.803
 -0.012   0.001   0.000  -6.730   0.000  -0.012   0.001   0.000
  0.000  -0.012   0.001   0.000  -6.839   0.000  -0.012   0.001
 -0.000   0.000  -0.035  -0.000   0.000  -0.000   0.000  -0.035
 -0.000   0.000  -0.052  -0.000   0.000  -0.000   0.000  -0.051
 -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000   0.000  -0.005  -0.000  -0.000   0.000   0.000  -0.005
  0.001   0.000   0.000  -0.001  -0.000   0.001   0.000   0.000
 -0.000   0.001  -0.000  -0.000   0.001  -0.000   0.001  -0.000
 -0.000   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.004
  0.001  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.221   0.005  -0.004  -0.249   0.004  -2.180  -0.004   0.003   0.056  -0.003   0.001  -0.001   0.000   0.000  -0.052  -0.000
  0.005   4.058  -0.003   0.010  -0.247  -0.004  -2.283   0.002  -0.007   0.063  -0.001   0.000  -0.282   0.001   0.000   0.017
 -0.004  -0.003   4.458  -0.003   0.004   0.003   0.002  -2.872   0.002  -0.003   0.827  -0.133  -0.000  -0.350   0.001  -0.000
 -0.249   0.010  -0.003   4.039   0.007   0.065  -0.007   0.002  -2.270  -0.005   0.000  -0.001   0.000   0.000  -0.282   0.000
  0.004  -0.247   0.004   0.007   3.222  -0.003   0.055  -0.003  -0.005  -2.181  -0.001   0.001  -0.052  -0.001   0.000   0.003
 -2.180  -0.004   0.003   0.065  -0.003   2.774   0.003  -0.002   0.075   0.002  -0.000  -0.000  -0.000  -0.000   0.052  -0.000
 -0.004  -2.283   0.002  -0.007   0.055   0.003   2.332  -0.001   0.005   0.076   0.000  -0.000   0.268  -0.000  -0.000  -0.018
  0.003   0.002  -2.872   0.002  -0.003  -0.002  -0.001   3.067  -0.001   0.002  -0.713   0.091   0.000   0.402  -0.001  -0.000
  0.056  -0.007   0.002  -2.270  -0.005   0.075   0.005  -0.001   2.323   0.003   0.000   0.000  -0.000  -0.000   0.268  -0.000
 -0.003   0.063  -0.003  -0.005  -2.181   0.002   0.076   0.002   0.003   2.775  -0.000   0.000   0.052   0.000  -0.000  -0.003
  0.001  -0.001   0.827   0.000  -0.001  -0.000   0.000  -0.713   0.000  -0.000   2.345  -0.480  -0.000   0.199   0.000  -0.000
 -0.001   0.000  -0.133  -0.001   0.001  -0.000  -0.000   0.091   0.000   0.000  -0.480   0.121  -0.000  -0.071   0.000   0.000
  0.000  -0.282  -0.000   0.000  -0.052  -0.000   0.268   0.000  -0.000   0.052  -0.000  -0.000   0.283   0.000   0.000  -0.015
  0.000   0.001  -0.350   0.000  -0.001  -0.000  -0.000   0.402  -0.000   0.000   0.199  -0.071   0.000   0.159  -0.000  -0.000
 -0.052   0.000   0.001  -0.282   0.000   0.052  -0.000  -0.001   0.268  -0.000   0.000   0.000   0.000  -0.000   0.283   0.000
 -0.000   0.017  -0.000   0.000   0.003  -0.000  -0.018  -0.000  -0.000  -0.003  -0.000   0.000  -0.015  -0.000   0.000   0.001
 -0.000  -0.000   0.010  -0.000   0.000   0.000  -0.000  -0.021   0.000  -0.000  -0.017   0.006  -0.000  -0.009   0.000   0.000
  0.003   0.000   0.000   0.017  -0.000  -0.003  -0.000   0.000  -0.018  -0.000  -0.000  -0.000   0.000   0.000  -0.015  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Specifying the vdW parameters                                           |
|     VDW_A1 = 0.429                                                          |
|     VDW_A2 = 4.441                                                          |
|     VDW_S8 = 0.787                                                          |
|     in the INCAR file will overwrite the defaults for pbe. Please make      |
|     sure that is what you intended.                                         |
|                                                                             |
 -----------------------------------------------------------------------------


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

         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)  -37.67547

 E6    (eV) :   -19.9061
 E8    (eV) :   -17.7694
 % E8        : 47.16

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1353.65218  1353.65218  1353.65218
  Ewald  385617.95898384836.28039************  -218.24938   361.60097   158.90445
  Hartree395756.48493395152.68041************   -80.41718   232.55508   189.83743
  E(xc)   -2992.01735 -2992.78800 -3011.33311    -0.52973     0.46504    -0.17693
  Local  ************************799281.32123   268.99824  -585.18601  -360.48525
  n-local   312.14190   311.38242   249.47917    -0.85819     1.03179    -1.10321
  augment  3336.31529  3337.52281  3448.99847     1.35383    -0.90838     0.67095
  Kinetic  9860.40428  9867.33798 10171.67625    28.64961    -8.06565    12.49977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -39.64485   -39.58018   -26.56824    -0.00064    -0.01923    -0.03445
  -------------------------------------------------------------------------------------
  Total     -61.62136   -60.46333    10.27318    -1.05344     1.47362     0.11277
  in kB     -31.92338   -31.32345     5.32209    -0.54574     0.76342     0.05842
  external pressure =      -19.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3092.67
      direct lattice vectors                 reciprocal lattice vectors
    11.086900000  0.000000000  0.000000000     0.090196538 -0.052074996  0.000000000
     5.543450000  9.601537050  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410010     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086900000 11.086900001 29.052410010     0.104149991  0.104149991  0.034420552


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.366E+00 -.151E+00 0.287E+04   0.371E+00 0.155E+00 -.287E+04   -.114E-01 0.366E-02 -.117E+01   0.522E-04 -.225E-03 0.512E-03
   -.997E-01 -.942E-01 0.287E+04   0.970E-01 0.103E+00 -.287E+04   0.960E-03 -.122E-01 -.116E+01   -.442E-04 -.679E-04 0.485E-03
   -.497E+00 -.555E+00 0.287E+04   0.491E+00 0.555E+00 -.287E+04   0.106E-01 0.675E-02 -.117E+01   0.219E-03 -.518E-04 0.569E-03
   -.182E+00 -.501E+00 0.287E+04   0.180E+00 0.507E+00 -.287E+04   0.927E-04 -.195E-02 -.123E+01   -.157E-03 0.287E-03 0.595E-03
   -.255E+00 0.132E-01 0.287E+04   0.252E+00 -.327E-01 -.287E+04   -.986E-02 0.156E-01 -.119E+01   -.283E-03 -.131E-03 0.448E-03
   -.619E+00 -.612E-01 0.287E+04   0.560E+00 0.374E-01 -.287E+04   0.324E-01 0.148E-01 -.122E+01   -.746E-04 0.109E-03 0.675E-03
   -.783E+00 -.569E-01 0.287E+04   0.778E+00 0.564E-01 -.287E+04   0.189E-02 -.558E-03 -.123E+01   0.260E-03 -.200E-03 0.661E-03
   0.143E+00 -.764E-01 0.287E+04   -.160E+00 0.926E-01 -.287E+04   0.635E-02 -.185E-01 -.119E+01   -.380E-03 0.472E-04 0.436E-03
   0.109E+00 0.100E+00 0.287E+04   -.111E+00 -.526E-01 -.287E+04   -.900E-03 -.212E-01 -.122E+01   0.201E-04 0.276E-03 0.622E-03
   0.406E+00 0.158E+00 0.287E+04   -.394E+00 -.131E+00 -.287E+04   -.170E-01 -.860E-02 -.120E+01   -.190E-03 0.507E-04 0.414E-03
   0.167E+00 0.364E+00 0.287E+04   -.166E+00 -.358E+00 -.287E+04   -.553E-03 -.117E-02 -.124E+01   0.181E-03 -.578E-04 0.515E-03
   0.450E+00 -.271E+00 0.287E+04   -.469E+00 0.285E+00 -.287E+04   0.197E-01 0.160E-02 -.120E+01   -.822E-04 0.220E-03 0.487E-03
   -.873E-01 0.479E+00 0.287E+04   0.126E+00 -.498E+00 -.287E+04   -.191E-01 0.943E-02 -.121E+01   0.367E-03 -.131E-04 0.674E-03
   0.225E+00 0.112E+00 0.287E+04   -.224E+00 -.128E+00 -.287E+04   0.109E-01 0.149E-01 -.119E+01   0.304E-03 -.131E-03 0.541E-03
   0.552E+00 0.448E+00 0.287E+04   -.526E+00 -.444E+00 -.287E+04   -.154E-01 -.121E-01 -.120E+01   0.870E-04 -.758E-04 0.447E-03
   0.807E+00 0.171E+00 0.287E+04   -.807E+00 -.167E+00 -.287E+04   -.276E-02 -.245E-02 -.113E+01   -.282E-03 -.342E-04 0.295E-03
   0.650E+00 0.198E+00 0.105E+04   -.654E+00 -.215E+00 -.105E+04   -.409E-02 -.115E-01 -.205E+00   -.421E-04 0.975E-04 0.125E-02
   -.199E+01 -.756E+00 0.105E+04   0.201E+01 0.762E+00 -.105E+04   -.631E-02 0.509E-02 -.191E+00   -.290E-03 -.212E-03 0.114E-02
   -.182E+01 -.131E+01 0.105E+04   0.181E+01 0.132E+01 -.105E+04   0.768E-02 -.178E-01 -.141E+00   -.379E-04 -.167E-03 0.146E-02
   0.184E+01 0.805E+00 0.105E+04   -.184E+01 -.816E+00 -.105E+04   0.504E-01 -.391E-01 -.466E-01   -.300E-03 0.709E-04 0.101E-02
   0.607E+00 0.190E+01 0.105E+04   -.637E+00 -.188E+01 -.105E+04   0.980E-02 -.255E-01 -.201E+00   0.176E-03 -.725E-04 0.150E-02
   0.329E+01 0.124E+01 0.105E+04   -.329E+01 -.121E+01 -.105E+04   -.190E-01 0.301E-01 -.694E-01   -.163E-04 -.202E-03 0.126E-02
   -.202E+00 -.452E+00 0.105E+04   0.218E+00 0.485E+00 -.105E+04   0.635E-02 -.334E-01 -.201E+00   -.271E-03 -.841E-04 0.137E-02
   -.211E+01 -.605E+00 0.105E+04   0.218E+01 0.652E+00 -.105E+04   0.263E-01 -.662E-03 -.174E+00   -.514E-03 -.179E-03 0.102E-02
   -.265E+01 -.120E+01 0.106E+04   0.264E+01 0.123E+01 -.106E+04   0.195E-01 -.889E-02 -.214E+00   0.266E-03 -.204E-03 0.162E-02
   -.894E+00 -.301E+01 0.105E+04   0.900E+00 0.299E+01 -.105E+04   0.127E-01 0.134E-01 -.226E+00   0.323E-04 0.169E-03 0.164E-02
   0.272E+01 -.198E+00 0.106E+04   -.275E+01 0.188E+00 -.106E+04   -.392E-01 -.283E-01 -.816E-01   0.325E-03 0.771E-04 0.151E-02
   0.193E+01 0.350E+00 0.105E+04   -.193E+01 -.398E+00 -.105E+04   0.427E-02 -.373E-01 -.192E+00   0.476E-04 0.460E-03 0.140E-02
   -.296E+01 0.220E+01 0.105E+04   0.295E+01 -.219E+01 -.105E+04   0.302E-01 -.474E-01 -.232E+00   0.106E-04 -.845E-04 0.138E-02
   -.507E+00 0.130E+01 0.105E+04   0.502E+00 -.128E+01 -.105E+04   0.252E-01 -.600E-02 -.204E+00   0.274E-03 0.227E-03 0.149E-02
   0.153E+01 0.219E+01 0.106E+04   -.159E+01 -.217E+01 -.105E+04   -.103E-01 -.505E-02 -.198E+00   0.520E-03 -.894E-04 0.163E-02
   -.557E-01 -.139E+01 0.105E+04   0.677E-01 0.140E+01 -.105E+04   -.164E-01 0.268E-02 -.213E+00   -.178E-03 0.196E-03 0.139E-02
   0.241E+01 0.117E+02 -.759E+03   -.264E+01 -.116E+02 0.759E+03   0.223E+00 -.118E+00 0.926E-01   0.667E-03 -.120E-03 0.156E-02
   0.111E+02 -.111E+02 -.772E+03   -.111E+02 0.109E+02 0.772E+03   0.160E-02 0.180E+00 0.168E+00   0.402E-03 0.358E-03 0.141E-02
   0.147E+02 0.747E+01 -.786E+03   -.144E+02 -.731E+01 0.786E+03   -.269E+00 -.163E+00 0.335E-01   -.561E-04 -.219E-03 0.122E-02
   0.544E+01 -.447E+01 -.779E+03   -.541E+01 0.447E+01 0.779E+03   -.243E-01 -.247E-02 0.421E+00   -.342E-03 0.215E-03 0.117E-02
   -.187E+01 0.134E+02 -.776E+03   0.191E+01 -.133E+02 0.775E+03   -.465E-01 -.289E-01 0.515E+00   0.322E-03 0.153E-03 0.148E-02
   -.616E+00 -.692E-01 -.788E+03   0.632E+00 0.679E-01 0.788E+03   -.885E-02 0.828E-02 0.446E+00   -.815E-04 0.121E-03 0.139E-02
   0.408E+01 0.104E+02 -.777E+03   -.408E+01 -.104E+02 0.777E+03   -.279E-02 -.176E-02 0.420E+00   0.196E-03 -.283E-03 0.144E-02
   0.470E+01 -.439E+01 -.781E+03   -.466E+01 0.438E+01 0.781E+03   -.449E-01 0.989E-02 0.515E+00   0.143E-03 0.490E-03 0.132E-02
   -.106E+02 -.696E+01 -.779E+03   0.106E+02 0.696E+01 0.778E+03   0.104E-01 -.495E-02 0.433E+00   -.382E-03 -.113E-03 0.132E-02
   -.124E+02 0.825E+01 -.756E+03   0.124E+02 -.831E+01 0.756E+03   0.643E-02 0.618E-01 0.520E+00   0.162E-04 -.876E-04 0.138E-02
   -.590E+01 -.116E+02 -.751E+03   0.587E+01 0.116E+02 0.751E+03   0.172E-01 -.869E-02 0.391E+00   0.323E-03 -.521E-05 0.157E-02
   -.370E+01 0.360E+01 -.778E+03   0.374E+01 -.363E+01 0.778E+03   -.348E-01 0.299E-01 0.517E+00   -.616E-03 -.186E-03 0.103E-02
   -.519E+01 -.806E+01 -.784E+03   0.519E+01 0.804E+01 0.783E+03   -.934E-02 0.235E-01 0.438E+00   -.129E-03 -.202E-03 0.144E-02
   0.168E+01 0.111E+01 -.783E+03   -.171E+01 -.107E+01 0.782E+03   0.342E-01 -.343E-01 0.507E+00   -.338E-03 -.344E-03 0.113E-02
   0.106E+01 -.126E+02 -.774E+03   -.112E+01 0.126E+02 0.773E+03   0.619E-01 -.122E-01 0.533E+00   0.682E-04 0.169E-03 0.136E-02
   -.397E+01 0.394E+01 -.791E+03   0.396E+01 -.395E+01 0.791E+03   0.139E-01 0.108E-01 0.363E+00   -.183E-03 0.558E-04 0.121E-02
   -.377E+02 0.203E+02 -.243E+04   0.382E+02 -.203E+02 0.243E+04   -.503E+00 0.684E-01 0.750E+00   0.259E-03 -.233E-04 0.472E-03
   0.447E+01 0.772E+02 -.256E+04   -.428E+01 -.775E+02 0.256E+04   -.206E+00 0.362E+00 0.975E+00   0.407E-03 -.263E-04 0.466E-03
   0.579E+02 0.192E+02 -.244E+04   -.580E+02 -.193E+02 0.244E+04   0.115E+00 0.109E+00 0.195E+01   0.522E-03 -.825E-05 0.672E-03
   -.312E+02 0.519E+02 -.260E+04   0.312E+02 -.520E+02 0.260E+04   -.160E-02 0.226E-01 0.697E+00   -.131E-03 0.992E-04 0.249E-03
   0.103E+02 -.807E+02 -.253E+04   -.101E+02 0.811E+02 0.253E+04   -.190E+00 -.417E+00 0.806E+00   0.377E-03 0.860E-04 0.487E-03
   0.486E+01 -.212E+02 -.263E+04   -.487E+01 0.212E+02 0.263E+04   0.169E-01 0.152E-01 0.923E+00   0.178E-04 0.143E-03 0.310E-03
   0.420E+02 -.470E+02 -.259E+04   -.422E+02 0.472E+02 0.259E+04   0.145E+00 -.254E+00 0.729E+00   0.154E-03 0.365E-03 0.573E-03
   0.151E+01 0.116E+02 -.263E+04   -.151E+01 -.116E+02 0.263E+04   -.784E-02 0.230E-01 0.940E+00   0.510E-04 0.334E-03 0.362E-03
   0.318E+02 0.403E+02 -.260E+04   -.320E+02 -.406E+02 0.260E+04   0.207E+00 0.381E+00 0.120E+01   0.122E-03 -.336E-03 0.571E-03
   0.353E+02 0.671E+01 -.260E+04   -.357E+02 -.670E+01 0.259E+04   0.396E+00 -.190E-01 0.106E+01   -.270E-03 -.128E-04 0.620E-03
   -.611E+01 0.164E+02 -.263E+04   0.610E+01 -.164E+02 0.263E+04   0.181E-02 -.621E-02 0.972E+00   -.406E-03 -.209E-03 0.359E-03
   -.517E+02 0.991E+01 -.258E+04   0.518E+02 -.991E+01 0.258E+04   -.639E-01 -.657E-02 0.827E+00   -.528E-03 -.288E-04 0.360E-03
   -.552E+01 0.251E+01 -.263E+04   0.552E+01 -.258E+01 0.263E+04   -.281E-02 0.685E-01 0.981E+00   -.105E-04 -.124E-03 0.444E-03
   -.431E+02 -.549E+02 -.257E+04   0.431E+02 0.549E+02 0.257E+04   -.864E-02 0.189E-01 0.573E+00   -.155E-03 -.117E-03 0.391E-03
   -.776E+00 -.311E+02 -.262E+04   0.803E+00 0.311E+02 0.262E+04   -.254E-01 0.284E-01 0.947E+00   -.600E-04 -.306E-03 0.372E-03
   -.106E+02 -.205E+02 -.262E+04   0.105E+02 0.205E+02 0.262E+04   0.375E-01 -.921E-03 0.975E+00   -.382E-03 0.165E-03 0.478E-03
   -.440E+02 0.917E+02 -.267E+03   0.478E+02 -.991E+02 0.265E+03   -.363E+01 0.716E+01 0.191E+01   0.292E-05 0.211E-04 -.278E-04
   -.444E+02 -.643E+02 -.243E+03   0.481E+02 0.701E+02 0.238E+03   -.349E+01 -.549E+01 0.471E+01   0.300E-05 -.497E-05 -.195E-04
   -.354E+02 0.885E+00 -.314E+03   0.416E+02 -.517E+00 0.316E+03   -.673E+01 -.382E+00 -.190E+01   0.321E-04 0.511E-05 -.102E-04
   0.558E+02 -.769E+02 -.326E+03   -.597E+02 0.841E+02 0.328E+03   0.382E+01 -.714E+01 -.169E+01   0.335E-04 -.188E-05 -.174E-05
   0.972E+01 0.332E+02 -.166E+04   -.380E+02 -.266E+02 0.169E+04   0.277E+02 -.663E+01 -.274E+02   0.646E-04 0.591E-04 -.136E-03
   0.138E+03 0.637E+02 -.186E+04   -.154E+03 -.101E+03 0.186E+04   0.165E+02 0.373E+02 0.558E+01   0.242E-03 0.102E-04 0.267E-04
   -.332E+03 0.419E+02 -.145E+04   0.383E+03 -.474E+02 0.144E+04   -.494E+02 0.622E+01 0.558E+01   -.574E-04 0.535E-04 -.270E-03
   0.144E+03 -.242E+03 -.144E+04   -.169E+03 0.284E+03 0.147E+04   0.246E+02 -.392E+02 -.236E+02   0.644E-04 -.262E-04 -.329E-03
   0.911E+02 0.150E+03 -.145E+04   -.973E+02 -.161E+03 0.145E+04   0.611E+01 0.680E+01 -.285E+01   0.394E-04 0.761E-04 -.272E-03
 -----------------------------------------------------------------------------------------------
   -.154E+02 0.130E+01 0.399E+02   0.384E-12 -.171E-12 -.887E-11   0.154E+02 -.130E+01 -.399E+02   0.399E-03 0.198E-03 0.580E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.08686      6.40108     29.05124        -0.007316      0.007025     -0.223259
      9.70103      8.80140     29.05123        -0.001773     -0.003211     -0.225447
      8.31521      6.40108     29.05125         0.004588      0.006862     -0.220751
      6.92930      8.80145     29.05104        -0.001965      0.003822     -0.255846
     12.47271      4.00063     29.05131        -0.013194     -0.004025     -0.219565
     11.08677      1.60023     29.05105        -0.026684     -0.008947     -0.258770
      9.70103      4.00064     29.05106        -0.002765     -0.001357     -0.254234
      2.77167      1.60027     29.05129        -0.011178     -0.002358     -0.221588
     15.24447      8.80156     29.05109        -0.002841      0.026732     -0.250450
     13.85860      6.40113     29.05129        -0.005572      0.018899     -0.220458
     12.47277      8.80145     29.05108        -0.000109      0.004926     -0.252352
      5.54346      6.40112     29.05128         0.001647      0.015856     -0.217999
      8.31528      1.60022     29.05106         0.020450     -0.008937     -0.256344
      6.92938      4.00065     29.05128         0.012434     -0.001173     -0.219222
      5.54350      1.60023     29.05129         0.010427     -0.007891     -0.219876
      4.15757      4.00066     29.05118        -0.002556      0.002418     -0.240524
     12.47268      7.20098      2.26407        -0.008493     -0.028492      0.207213
     11.08694      4.80079      2.26403         0.015421      0.011015      0.200155
      9.70101      7.20107      2.26435         0.002586     -0.010662      0.256976
      2.77196      4.80049      2.26480         0.054314     -0.050385      0.340048
     11.08674      9.60147      2.26404        -0.020252     -0.008250      0.201646
      4.15742      2.40064      2.26469        -0.023397      0.055014      0.319153
      8.31525      9.60152      2.26397         0.022073     -0.000722      0.189068
      1.38633      2.40061      2.26443         0.094443      0.045262      0.270874
      8.31517      4.80083      2.26395         0.008545      0.017920      0.188150
      6.92935      7.20111      2.26399         0.018431     -0.004156      0.194100
      5.54309      4.80055      2.26452        -0.062091     -0.038037      0.293195
      4.15753      7.20068      2.26419        -0.002389     -0.084319      0.231479
      9.70112      2.40019      2.26401         0.023083     -0.034952      0.195524
      8.31522      0.00004      2.26401         0.020157      0.013976      0.196725
      6.92889      2.40049      2.26416        -0.069011      0.023880      0.225488
     11.08685      0.00007      2.26392        -0.004555      0.017596      0.183065
      5.53369      3.19799      4.53570        -0.003571      0.006141     -0.001566
      4.15971      5.58856      4.54150         0.001421     -0.006251      0.007586
      2.78472      3.20182      4.55007         0.003804      0.003370      0.001676
     12.47323      5.59679      4.52337         0.005092     -0.005182      0.019395
      6.93541      0.79628      4.51668        -0.000942      0.006252      0.023768
     11.09121      7.99599      4.52100         0.006131      0.006787      0.013720
      4.15887      0.79082      4.52085         0.001083      0.011477      0.022249
     13.86380      7.99711      4.51574         0.001890      0.000008      0.024456
      9.70255      5.59321      4.52445         0.001624     -0.008812      0.012280
      8.32181      3.18912      4.51042        -0.003750     -0.002387      0.022376
      6.93395      5.60024      4.51710        -0.007155     -0.008957      0.019124
     11.09183      3.19305      4.51647        -0.000586     -0.003119      0.025957
      8.31574      7.99580      4.52238        -0.007479      0.006483      0.014653
      1.38575      0.79723      4.51597        -0.001623      0.005533      0.020428
      5.54194      7.99999      4.51343        -0.003786     -0.000513      0.026550
      9.70355      0.79445      4.52722         0.002145      0.005879      0.015361
      6.95735      3.98585      6.78077        -0.009825      0.017223      0.057121
      5.55653      1.56496      6.81345        -0.008684      0.017579      0.004383
      4.15932      3.98155      6.88578         0.007421     -0.004120     -0.146565
      8.32283      1.58475      6.83388         0.001923      0.004455     -0.009380
      5.55905      6.40898      6.81137        -0.004842     -0.027547      0.014458
     15.24822      8.79102      6.82712         0.003637      0.008711     -0.019941
     13.85101      6.40502      6.82004         0.007296     -0.013517     -0.007496
     12.47867      8.78770      6.82436        -0.003874     -0.000971     -0.021243
      2.76596      1.56610      6.81622         0.009726      0.017215      0.000010
     12.45428      3.99076      6.82030         0.018219     -0.001957     -0.008352
     11.08918      1.58739      6.82671        -0.008150     -0.004919     -0.014023
      9.70847      3.98791      6.82900        -0.008952      0.003564     -0.015296
      9.70517      8.78233      6.82552        -0.004553      0.001029     -0.018925
      8.32333      6.39101      6.83741        -0.008209     -0.009960      0.006400
      6.93276      8.78817      6.82365         0.001614     -0.002162     -0.021602
     11.08683      6.39077      6.82805        -0.001636     -0.000586     -0.019176
      7.22116      3.38871      9.60694         0.173717     -0.271090     -0.009937
      7.21714      4.88964      9.25364         0.191992      0.316137     -0.491809
      5.18603      4.14117      9.39126        -0.446287     -0.012508     -0.157698
      3.78778      4.90895      9.32048        -0.028775      0.015104      0.040065
      6.78052      4.23172      9.84046        -0.633589      0.034393     -2.147363
      4.21507      4.05318      9.11635         0.159908     -0.007933      0.149148
      8.46823      4.46136     11.73408         1.392435      0.701916      0.077435
      6.44507      5.68925     12.50142        -0.777654      3.053239      0.721416
      7.04859      4.57330     11.89950        -0.059612     -3.823338      1.834181
 -----------------------------------------------------------------------------------
    total drift:                                0.000238      0.000302     -0.000473


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -454.7340447262 eV

  energy  without entropy=     -454.7366122505  energy(sigma->0) =     -454.73490057
 


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




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



volume of typ            1:    19.0 %

volume of typ            2:     0.6 %

volume of typ            3:     0.0 %

volume of typ            4:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.377   0.218   7.204   7.798
    2        0.377   0.218   7.204   7.798
    3        0.377   0.218   7.204   7.798
    4        0.376   0.217   7.204   7.798
    5        0.376   0.218   7.204   7.798
    6        0.377   0.217   7.206   7.800
    7        0.376   0.217   7.204   7.798
    8        0.376   0.218   7.204   7.798
    9        0.376   0.217   7.206   7.799
   10        0.376   0.218   7.204   7.798
   11        0.376   0.217   7.204   7.798
   12        0.376   0.218   7.204   7.798
   13        0.376   0.217   7.206   7.799
   14        0.376   0.218   7.204   7.798
   15        0.376   0.218   7.204   7.798
   16        0.377   0.217   7.204   7.799
   17        0.367   0.277   7.198   7.842
   18        0.367   0.277   7.199   7.843
   19        0.367   0.276   7.198   7.842
   20        0.366   0.275   7.199   7.839
   21        0.367   0.277   7.199   7.842
   22        0.366   0.275   7.199   7.840
   23        0.367   0.277   7.199   7.843
   24        0.366   0.275   7.202   7.844
   25        0.367   0.277   7.199   7.843
   26        0.367   0.277   7.199   7.843
   27        0.366   0.276   7.199   7.840
   28        0.366   0.276   7.202   7.844
   29        0.368   0.278   7.197   7.842
   30        0.367   0.277   7.197   7.842
   31        0.366   0.276   7.203   7.845
   32        0.367   0.277   7.197   7.842
   33        0.366   0.273   7.197   7.835
   34        0.365   0.272   7.197   7.833
   35        0.365   0.272   7.193   7.831
   36        0.365   0.272   7.198   7.835
   37        0.365   0.272   7.199   7.836
   38        0.365   0.272   7.198   7.835
   39        0.365   0.273   7.198   7.836
   40        0.366   0.273   7.199   7.837
   41        0.365   0.271   7.198   7.834
   42        0.366   0.273   7.198   7.838
   43        0.366   0.273   7.199   7.838
   44        0.366   0.273   7.198   7.836
   45        0.365   0.272   7.198   7.835
   46        0.366   0.273   7.197   7.836
   47        0.366   0.273   7.199   7.838
   48        0.365   0.273   7.199   7.837
   49        0.379   0.224   7.214   7.817
   50        0.375   0.213   7.210   7.798
   51        0.354   0.239   7.168   7.760
   52        0.376   0.215   7.204   7.794
   53        0.375   0.215   7.212   7.802
   54        0.376   0.215   7.201   7.792
   55        0.376   0.214   7.210   7.800
   56        0.376   0.216   7.200   7.792
   57        0.374   0.212   7.208   7.794
   58        0.375   0.213   7.208   7.796
   59        0.376   0.214   7.202   7.791
   60        0.376   0.216   7.201   7.794
   61        0.376   0.215   7.201   7.792
   62        0.376   0.217   7.203   7.796
   63        0.376   0.216   7.200   7.792
   64        0.376   0.215   7.200   7.792
   65        1.150   0.619   0.354   2.122
   66        1.148   0.634   0.350   2.131
   67        1.126   0.698   0.327   2.151
   68        1.167   0.623   0.349   2.139
   69        0.149   0.644   0.000   0.792
   70        0.147   0.639   0.000   0.786
   71        0.154   0.629   0.000   0.783
   72        0.154   0.630   0.000   0.785
   73        0.523   0.703   0.132   1.358
--------------------------------------------------
tot          29.45   21.55  462.38  513.37
 
magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
--------------------------------------------------
tot          -0.00    0.00   -0.00   -0.00
 

 total amount of memory used by VASP MPI-rank0   106677. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14248. kBytes
   fftplans  :      13814. kBytes
   grid      :      16204. kBytes
   one-center:        155. kBytes
   wavefun   :      32256. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6179.584
                            User time (sec):     4976.578
                          System time (sec):     1203.006
                         Elapsed time (sec):     6183.123
  
                   Maximum memory used (kb):      217252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       156296
                          Major page faults:            0
                 Voluntary context switches:         3108