./iterations/neb0_image01_iter60_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 2024.09.23  10:25:28
 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  0.663  0.665  1.000-   3 2.77   2 2.77  11 2.77  10 2.77   7 2.77   5 2.77  17 2.80  19 2.80
                            18 2.80
   2  0.414  0.915  1.000-   3 2.77   1 2.77  15 2.77  11 2.77   4 2.77   8 2.77  23 2.80  21 2.80
                            19 2.81
   3  0.414  0.665  1.000-   2 2.77   1 2.77   4 2.77   7 2.77  12 2.77  14 2.78  26 2.79  25 2.80
                            19 2.80
   4  0.164  0.915  1.000-   6 2.77   2 2.77   8 2.77   3 2.77  12 2.77   9 2.77  32 2.80  26 2.80
                            23 2.81
   5  0.914  0.415  0.000-  16 2.77   8 2.77   6 2.77  10 2.77   7 2.77   1 2.77  18 2.79  24 2.80
                            20 2.81
   6  0.914  0.165  1.000-   7 2.77   5 2.77  13 2.77   4 2.77   8 2.77   9 2.77  32 2.79  29 2.80
                            24 2.82
   7  0.664  0.415  1.000-   6 2.77   5 2.77   1 2.77  13 2.77  14 2.77   3 2.77  25 2.79  29 2.80
                            18 2.81
   8  0.164  0.165  0.000-  16 2.77  15 2.77   5 2.77   6 2.77   4 2.77   2 2.77  23 2.79  24 2.80
                            22 2.81
   9  0.913  0.915  1.000-  13 2.77  11 2.77   6 2.77  12 2.77   4 2.77  10 2.77  28 2.80  32 2.80
                            30 2.80
  10  0.913  0.665  1.000-  11 2.77   5 2.77   1 2.77  12 2.77  16 2.77   9 2.77  28 2.79  17 2.79
                            20 2.82
  11  0.664  0.915  1.000-   9 2.77  10 2.77   1 2.77   2 2.77  13 2.77  15 2.77  30 2.80  21 2.80
                            17 2.81
  12  0.163  0.665  1.000-  10 2.77   9 2.77   4 2.77   3 2.77  16 2.77  14 2.78  28 2.79  26 2.79
                            27 2.80
  13  0.664  0.164  1.000-   9 2.77   6 2.77  11 2.77  14 2.77   7 2.77  15 2.77  30 2.80  29 2.80
                            31 2.80
  14  0.414  0.415  1.000-  15 2.77  13 2.77   7 2.77  16 2.77  12 2.78   3 2.78  25 2.80  27 2.80
                            31 2.80
  15  0.414  0.165  0.000-   8 2.77   2 2.77  11 2.77  14 2.77  16 2.77  13 2.77  31 2.79  21 2.79
                            22 2.81
  16  0.164  0.415  0.000-   8 2.77   5 2.77  15 2.77  10 2.77  14 2.77  12 2.77  27 2.79  20 2.80
                            22 2.81
  17  0.747  0.748  0.079-  40 2.77  18 2.77  38 2.77  19 2.77  28 2.77  21 2.77  20 2.77  30 2.78
                            36 2.78  10 2.79   1 2.80  11 2.81
  18  0.747  0.498  0.079-  41 2.77  17 2.77  29 2.77  36 2.77  19 2.77  24 2.77  25 2.77  20 2.77
                            44 2.77   5 2.79   1 2.80   7 2.81
  19  0.497  0.748  0.079-  45 2.76  38 2.77  17 2.77  21 2.77  41 2.77  18 2.77  26 2.77  25 2.77
                            23 2.77   1 2.80   3 2.80   2 2.81
  20  0.998  0.498  0.080-  24 2.76  34 2.76  36 2.76  22 2.76  27 2.77  28 2.77  18 2.77  17 2.77
                            35 2.79  16 2.80   5 2.81  10 2.82
  21  0.497  0.998  0.079-  23 2.77  19 2.77  38 2.77  30 2.77  31 2.77  37 2.77  17 2.77  22 2.78
                            39 2.78  15 2.79   2 2.80  11 2.80
  22  0.247  0.248  0.080-  33 2.76  24 2.76  39 2.76  31 2.76  20 2.76  27 2.76  23 2.77  21 2.78
                            35 2.79  16 2.81   8 2.81  15 2.81
  23  0.247  0.998  0.079-  45 2.76  21 2.77  24 2.77  32 2.77  19 2.77  26 2.77  22 2.77  46 2.78
                            39 2.78   8 2.79   2 2.80   4 2.81
  24  0.998  0.249  0.080-  44 2.75  46 2.76  20 2.76  22 2.76  23 2.77  18 2.77  32 2.78  29 2.78
                             8 2.80  35 2.80   5 2.80   6 2.82
  25  0.497  0.498  0.079-  43 2.76  42 2.77  29 2.77  31 2.77  19 2.77  27 2.77  18 2.77  26 2.78
                            41 2.78   7 2.79  14 2.80   3 2.80
  26  0.247  0.748  0.079-  43 2.76  47 2.76  19 2.77  45 2.77  23 2.77  28 2.77  32 2.78  27 2.78
                            25 2.78   3 2.79  12 2.79   4 2.80
  27  0.247  0.498  0.079-  43 2.76  22 2.76  31 2.77  20 2.77  28 2.77  25 2.77  26 2.78  34 2.78
                            33 2.78  16 2.79  14 2.80  12 2.80
  28  0.997  0.748  0.079-  47 2.76  40 2.77  20 2.77  17 2.77  27 2.77  26 2.77  30 2.78  34 2.78
                            32 2.78  10 2.79  12 2.79   9 2.80
  29  0.747  0.248  0.079-  42 2.75  32 2.77  48 2.77  18 2.77  25 2.77  44 2.77  30 2.77  31 2.78
                            24 2.78   6 2.80   7 2.80  13 2.80
  30  0.747  0.998  0.079-  40 2.76  21 2.77  37 2.77  29 2.77  31 2.77  48 2.78  17 2.78  28 2.78
                            32 2.78  13 2.80  11 2.80   9 2.80
  31  0.497  0.248  0.079-  42 2.76  22 2.76  27 2.77  37 2.77  25 2.77  21 2.77  30 2.77  29 2.78
                            33 2.79  15 2.79  14 2.80  13 2.80
  32  0.997  0.999  0.079-  47 2.75  29 2.77  23 2.77  26 2.78  48 2.78  30 2.78  24 2.78  46 2.78
                            28 2.78   6 2.79   4 2.80   9 2.80
  33  0.330  0.332  0.157-  49 2.73  35 2.75  22 2.76  34 2.76  39 2.78  37 2.78  27 2.78  43 2.78
                            42 2.79  31 2.79  50 2.80  51 2.86
  34  0.081  0.581  0.157-  35 2.76  20 2.76  33 2.76  53 2.77  40 2.77  36 2.78  27 2.78  43 2.78
                            28 2.78  47 2.78  55 2.80  51 2.84
  35  0.082  0.332  0.159-  33 2.75  34 2.76  36 2.77  39 2.77  46 2.78  44 2.78  22 2.79  51 2.79
                            58 2.79  57 2.79  20 2.79  24 2.80
  36  0.831  0.581  0.157-  20 2.76  41 2.77  44 2.77  38 2.77  18 2.77  35 2.77  34 2.78  17 2.78
                            40 2.78  55 2.79  64 2.80  58 2.81
  37  0.580  0.081  0.157-  42 2.77  40 2.77  31 2.77  21 2.77  30 2.77  39 2.77  38 2.77  48 2.78
                            33 2.78  50 2.80  52 2.80  56 2.80
  38  0.581  0.831  0.157-  19 2.77  17 2.77  21 2.77  36 2.77  39 2.77  40 2.77  37 2.77  45 2.78
                            41 2.78  56 2.80  61 2.81  64 2.81
  39  0.331  0.081  0.157-  22 2.76  45 2.76  46 2.76  38 2.77  37 2.77  35 2.77  33 2.78  23 2.78
                            21 2.78  50 2.79  61 2.80  57 2.81
  40  0.831  0.832  0.156-  30 2.76  17 2.77  47 2.77  28 2.77  37 2.77  48 2.77  38 2.77  34 2.77
                            36 2.78  55 2.79  54 2.81  56 2.81
  41  0.581  0.580  0.157-  18 2.77  36 2.77  43 2.77  19 2.77  42 2.77  44 2.77  25 2.78  38 2.78
                            45 2.79  62 2.79  60 2.79  64 2.81
  42  0.581  0.330  0.156-  29 2.75  31 2.76  49 2.76  48 2.76  37 2.77  25 2.77  41 2.77  44 2.78
                            43 2.78  33 2.79  60 2.81  52 2.82
  43  0.331  0.582  0.156-  26 2.76  27 2.76  25 2.76  45 2.77  49 2.77  41 2.77  34 2.78  47 2.78
                            33 2.78  42 2.78  53 2.79  62 2.82
  44  0.832  0.331  0.157-  24 2.75  46 2.76  48 2.77  36 2.77  29 2.77  18 2.77  41 2.77  42 2.78
                            35 2.78  60 2.79  58 2.80  59 2.81
  45  0.330  0.832  0.157-  39 2.76  19 2.76  23 2.76  43 2.77  46 2.77  47 2.77  26 2.77  38 2.78
                            41 2.79  62 2.80  63 2.80  61 2.81
  46  0.081  0.082  0.157-  24 2.76  44 2.76  39 2.76  47 2.77  45 2.77  48 2.77  23 2.78  35 2.78
                            32 2.78  63 2.80  59 2.81  57 2.81
  47  0.080  0.833  0.156-  32 2.75  48 2.76  28 2.76  26 2.76  40 2.77  46 2.77  45 2.77  53 2.77
                            43 2.78  34 2.78  54 2.82  63 2.82
  48  0.831  0.081  0.157-  47 2.76  42 2.76  44 2.77  29 2.77  40 2.77  46 2.77  30 2.78  32 2.78
                            37 2.78  54 2.80  59 2.80  52 2.80
  49  0.414  0.414  0.233-  65 2.61  66 2.69  33 2.73  42 2.76  43 2.77  52 2.78  60 2.79  50 2.79
                            62 2.79  53 2.80  51 2.80
  50  0.415  0.163  0.236-  61 2.76  56 2.76  57 2.77  52 2.78  49 2.79  39 2.79  37 2.80  33 2.80
                            51 2.82
  51  0.160  0.416  0.238-  67 2.72  68 2.75  58 2.76  55 2.77  57 2.78  35 2.79  49 2.80  53 2.81
                            50 2.82  34 2.84  33 2.86
  52  0.665  0.163  0.236-  54 2.76  56 2.77  59 2.77  50 2.78  60 2.78  49 2.78  37 2.80  48 2.80
                            42 2.82
  53  0.163  0.668  0.234-  63 2.74  54 2.75  34 2.77  47 2.77  62 2.78  43 2.79  49 2.80  55 2.80
                            51 2.81
  54  0.914  0.915  0.236-  53 2.75  52 2.76  59 2.76  55 2.77  56 2.77  63 2.78  48 2.80  40 2.81
                            47 2.82
  55  0.911  0.667  0.235-  56 2.74  64 2.76  54 2.77  51 2.77  36 2.79  40 2.79  58 2.79  53 2.80
                            34 2.80
  56  0.664  0.914  0.236-  55 2.74  50 2.76  52 2.77  61 2.77  64 2.77  54 2.77  38 2.80  37 2.80
                            40 2.81
  57  0.164  0.163  0.237-  63 2.75  61 2.77  59 2.77  50 2.77  51 2.78  35 2.79  58 2.79  46 2.81
                            39 2.81
  58  0.912  0.415  0.237-  60 2.74  51 2.76  64 2.76  59 2.77  35 2.79  57 2.79  55 2.79  44 2.80
                            36 2.81
  59  0.914  0.164  0.236-  54 2.76  58 2.77  57 2.77  60 2.77  63 2.77  52 2.77  48 2.80  46 2.81
                            44 2.81
  60  0.665  0.414  0.236-  58 2.74  59 2.77  64 2.77  52 2.78  62 2.78  49 2.79  41 2.79  44 2.79
                            42 2.81
  61  0.414  0.914  0.236-  62 2.75  50 2.76  57 2.77  64 2.77  63 2.77  56 2.77  39 2.80  38 2.81
                            45 2.81
  62  0.415  0.666  0.236-  66 2.69  61 2.75  64 2.75  63 2.77  53 2.78  60 2.78  49 2.79  41 2.79
                            45 2.80  43 2.82
  63  0.164  0.915  0.236-  53 2.74  57 2.75  59 2.77  61 2.77  62 2.77  54 2.78  46 2.80  45 2.80
                            47 2.82
  64  0.664  0.664  0.236-  62 2.75  55 2.76  58 2.76  61 2.77  60 2.77  56 2.77  36 2.80  38 2.81
                            41 2.81
  65  0.521  0.368  0.316-  69 0.99  66 1.55  49 2.61
  66  0.427  0.528  0.313-  69 0.98  65 1.55  67 2.44  49 2.69  62 2.69
  67  0.251  0.458  0.320-  70 0.99  68 1.56  66 2.44  51 2.72
  68  0.093  0.570  0.318-  70 0.98  67 1.56  51 2.75
  69  0.424  0.443  0.320-  66 0.98  65 0.99
  70  0.157  0.468  0.319-  68 0.98  67 0.99
  71  0.569  0.445  0.404-
  72  0.310  0.573  0.412-
  73  0.441  0.444  0.414-
 

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 :    3092.6662

  direct lattice vectors                    reciprocal lattice vectors
    11.086899640  0.000000000  0.000000000     0.090196541 -0.052074996  0.000000000
     5.543449700  9.601536800  0.000000000     0.000000000  0.104149994  0.000000000
     0.000000000  0.000000000 29.052410730     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899640 11.086899634 29.052410730     0.104149994  0.104149994  0.034420552

  position of ions in fractional coordinates (direct lattice)
     0.663456220  0.664821950  0.999912580
     0.413725930  0.914563530  0.999775370
     0.413713300  0.664896670  0.999870770
     0.163530310  0.914918410  0.999610160
     0.913720600  0.414647990  0.000287860
     0.913594120  0.164897860  0.999890590
     0.663820750  0.414593670  0.999758770
     0.163647780  0.164948190  0.000380340
     0.913335820  0.914937550  0.999610300
     0.913432470  0.664696030  0.999996340
     0.663611980  0.914654110  0.999738170
     0.163453330  0.664846780  0.999810500
     0.663853970  0.164484980  0.999835480
     0.413705990  0.414505680  0.999787580
     0.413593110  0.164535860  0.000208650
     0.163512930  0.414527770  0.000287820
     0.747221590  0.747631770  0.078962540
     0.747413650  0.497855550  0.079026290
     0.497351580  0.747759140  0.079101800
     0.997686280  0.497601170  0.079632260
     0.497152060  0.997707870  0.079017600
     0.247177570  0.248402800  0.079936030
     0.247415290  0.998109530  0.078895100
     0.998153080  0.248595490  0.079643100
     0.497377990  0.497643760  0.078632250
     0.247141820  0.748100580  0.078610760
     0.247188510  0.497738890  0.078971330
     0.997169810  0.747603050  0.078675950
     0.747495530  0.247959880  0.078964760
     0.746966510  0.998106960  0.078910840
     0.496552680  0.248038850  0.078983570
     0.997070420  0.998646160  0.078661810
     0.329521250  0.331616600  0.157396950
     0.080628680  0.581271390  0.157090210
     0.081713860  0.332034710  0.158758390
     0.830500600  0.580830150  0.157046250
     0.580423360  0.081336250  0.156876140
     0.580887390  0.830976880  0.156842950
     0.330621200  0.080698330  0.157204730
     0.830579710  0.831726930  0.156437810
     0.581212430  0.580358710  0.156767890
     0.581399100  0.330250720  0.156205010
     0.330805440  0.582001930  0.155969880
     0.831831100  0.330506710  0.156846260
     0.330181690  0.831720850  0.156531790
     0.080711330  0.081903350  0.156937940
     0.079709240  0.832714870  0.155936870
     0.830825450  0.081493700  0.156826370
     0.413685470  0.414322290  0.233416010
     0.414534350  0.162515600  0.236101100
     0.160213980  0.415954400  0.238308620
     0.664581600  0.163470030  0.236174260
     0.163051440  0.667906480  0.234306480
     0.913686630  0.915064700  0.235864480
     0.911274410  0.666816340  0.235486950
     0.663836630  0.914345830  0.236025470
     0.164179540  0.162935030  0.236801740
     0.911973190  0.414535370  0.236646240
     0.914132710  0.164052390  0.236255030
     0.665104220  0.414053900  0.235690350
     0.414212180  0.913996470  0.236166640
     0.414749890  0.665515620  0.235629310
     0.164162050  0.914723780  0.235771770
     0.663689090  0.664436410  0.236205640
     0.521408470  0.367730740  0.315978330
     0.426918380  0.528258530  0.313470030
     0.250789160  0.458295390  0.320443960
     0.092556200  0.569619810  0.318200000
     0.423809400  0.443357180  0.320432290
     0.157082040  0.468361790  0.318872740
     0.568904940  0.444831030  0.404395250
     0.310342410  0.573023840  0.412099270
     0.441490970  0.443775810  0.413976680

  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)
     0.030065514 -0.017358332  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.034716665  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.034420552     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.034716665  0.034716665  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 13.205631  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
    11.086899640  0.000000000  0.000000000     0.090196541 -0.052074996  0.000000000
     5.543449700  9.601536800  0.000000000     0.000000000  0.104149994  0.000000000
     0.000000000  0.000000000 29.052410730     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899640 11.086899634 29.052410730     0.104149994  0.104149994  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) 
   0.66345622  0.66482195  0.99991258
   0.41372593  0.91456353  0.99977537
   0.41371330  0.66489667  0.99987077
   0.16353031  0.91491841  0.99961016
   0.91372060  0.41464799  0.00028786
   0.91359412  0.16489786  0.99989059
   0.66382075  0.41459367  0.99975877
   0.16364778  0.16494819  0.00038034
   0.91333582  0.91493755  0.99961030
   0.91343247  0.66469603  0.99999634
   0.66361198  0.91465411  0.99973817
   0.16345333  0.66484678  0.99981050
   0.66385397  0.16448498  0.99983548
   0.41370599  0.41450568  0.99978758
   0.41359311  0.16453586  0.00020865
   0.16351293  0.41452777  0.00028782
   0.74722159  0.74763177  0.07896254
   0.74741365  0.49785555  0.07902629
   0.49735158  0.74775914  0.07910180
   0.99768628  0.49760117  0.07963226
   0.49715206  0.99770787  0.07901760
   0.24717757  0.24840280  0.07993603
   0.24741529  0.99810953  0.07889510
   0.99815308  0.24859549  0.07964310
   0.49737799  0.49764376  0.07863225
   0.24714182  0.74810058  0.07861076
   0.24718851  0.49773889  0.07897133
   0.99716981  0.74760305  0.07867595
   0.74749553  0.24795988  0.07896476
   0.74696651  0.99810696  0.07891084
   0.49655268  0.24803885  0.07898357
   0.99707042  0.99864616  0.07866181
   0.32952125  0.33161660  0.15739695
   0.08062868  0.58127139  0.15709021
   0.08171386  0.33203471  0.15875839
   0.83050060  0.58083015  0.15704625
   0.58042336  0.08133625  0.15687614
   0.58088739  0.83097688  0.15684295
   0.33062120  0.08069833  0.15720473
   0.83057971  0.83172693  0.15643781
   0.58121243  0.58035871  0.15676789
   0.58139910  0.33025072  0.15620501
   0.33080544  0.58200193  0.15596988
   0.83183110  0.33050671  0.15684626
   0.33018169  0.83172085  0.15653179
   0.08071133  0.08190335  0.15693794
   0.07970924  0.83271487  0.15593687
   0.83082545  0.08149370  0.15682637
   0.41368547  0.41432229  0.23341601
   0.41453435  0.16251560  0.23610110
   0.16021398  0.41595440  0.23830862
   0.66458160  0.16347003  0.23617426
   0.16305144  0.66790648  0.23430648
   0.91368663  0.91506470  0.23586448
   0.91127441  0.66681634  0.23548695
   0.66383663  0.91434583  0.23602547
   0.16417954  0.16293503  0.23680174
   0.91197319  0.41453537  0.23664624
   0.91413271  0.16405239  0.23625503
   0.66510422  0.41405390  0.23569035
   0.41421218  0.91399647  0.23616664
   0.41474989  0.66551562  0.23562931
   0.16416205  0.91472378  0.23577177
   0.66368909  0.66443641  0.23620564
   0.52140847  0.36773074  0.31597833
   0.42691838  0.52825853  0.31347003
   0.25078916  0.45829539  0.32044396
   0.09255620  0.56961981  0.31820000
   0.42380940  0.44335718  0.32043229
   0.15708204  0.46836179  0.31887274
   0.56890494  0.44483103  0.40439525
   0.31034241  0.57302384  0.41209927
   0.44149097  0.44377581  0.41397668
 
 position of ions in cartesian coordinates  (Angst):
  11.04107957  6.38331242 29.04987097
   9.65677479  8.78121539 29.04588469
   8.27261908  6.38402985 29.04865629
   6.88484832  8.78462278 29.04108494
  12.42890887  3.98125794  0.00836303
  11.04302931  1.58327287 29.04923211
   9.65799319  3.98073638 29.04540242
   2.72872851  1.58375612  0.01104979
  15.19797286  8.78480656 29.04108901
  13.81184313  6.38210339 29.05230440
  12.42773847  8.78208510 29.04480394
   5.49773535  6.38355082 29.04690530
   8.27189655  1.57930859 29.04763103
   6.88450818  3.97989154 29.04623942
   5.49756157  1.57979711  0.00606179
   4.11076529  3.98010364  0.00836186
  12.42882989  7.17841395  2.29405214
  11.04633733  4.78017838  2.29590424
   9.65925223  7.17963690  2.29809798
  13.81967472  4.77773595  2.31350912
  11.04261839  9.57952883  2.29565177
   4.11744134  2.38504863  2.32233438
   8.27603846  9.58338538  2.29209285
  12.44449962  2.38689875  2.31382405
   8.27304301  4.77814487  2.28445642
   6.88709449  7.18291525  2.28383209
   5.49974470  4.77905827  2.29430752
  15.19982151  7.17813820  2.28572601
   9.66196104  2.38079591  2.29411664
  13.81449846  9.58336071  2.29255013
   6.88022062  2.38155415  2.29466312
  16.59036444  9.58853786  2.28531521
   5.49166897  3.18402899  4.57276084
   4.11617080  5.58109864  4.56384930
   2.74657108  3.18804349  4.61231395
  12.42747952  5.57686206  4.56257216
   6.88597895  0.78095300  4.55763005
  11.04671873  7.97865509  4.55666580
   4.11291120  0.77482799  4.56717638
  13.81919029  7.98585673  4.54489551
   9.66103320  5.57233551  4.55448513
   8.27664173  3.17091444  4.53813211
   6.89390514  5.58811295  4.53130102
  11.05457525  3.17337234  4.55676197
   8.27129396  7.98579835  4.54762586
   1.34886552  0.78639803  4.55942549
   5.49984134  7.99534247  4.53034200
   9.66303461  0.78246476  4.55618411
   6.88326406  3.97813071  6.78129779
   5.49679779  1.56039951  6.85930613
   4.08209861  3.99380148  6.92343991
   8.27433739  1.56956351  6.86143161
   5.51024093  6.41292865  6.80716809
  15.20256711  8.78602739  6.85243175
  13.79967077  6.40246163  6.84146359
  12.42852021  8.77912513  6.85710890
   2.72346423  1.56442669  6.87966141
  12.40891120  3.98017661  6.87514376
  11.04431379  1.57515506  6.86377817
   9.66923071  3.97555376  6.84737285
   9.65902233  8.77577074  6.86121023
   8.28754277  6.38997272  6.84559949
   6.89077344  8.78275404  6.84973830
  11.04152415  6.37961064  6.86234327
   7.81930024  3.53078023  9.17993222
   7.66157582  5.07209372  9.10706006
   5.32101169  4.40034005  9.30966954
   4.18382007  5.46922557  9.24447709
   7.15646051  4.25691028  9.30933050
   4.33789284  4.49699296  9.26402181
   8.77329041  4.27106150 11.74865690
   6.61726399  5.50190949 11.97247725
   7.35481496  4.26092977 12.02702054
 


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


 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         4678 (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  :  9000
 total energy-change (2. order) : 0.4216155E+04  (-0.2538046E+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   266,
 dipolmoment           0.000000      0.000000     -0.000152 electrons x Angstroem
 Tr[quadrupol]    -14406.472956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010410 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64181587
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400713.90343523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.21357400
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =        -0.00176445
  eigenvalues    EBANDS =      2462.56009802
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4216.15504877 eV

  energy without entropy =     4216.15681322  energy(sigma->0) =     4216.15563692


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




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


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

 eigenvalue-minimisations  : 11040
 total energy-change (2. order) :-0.4322577E+04  (-0.3926900E+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   266,
 dipolmoment           0.000000      0.000000     -0.000152 electrons x Angstroem
 Tr[quadrupol]    -14406.472956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010410 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64181587
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400713.90343523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.21357400
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00252506
  eigenvalues    EBANDS =     -1860.02095493
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -106.42171467 eV

  energy without entropy =     -106.42423973  energy(sigma->0) =     -106.42255636


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




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


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

 eigenvalue-minimisations  : 10184
 total energy-change (2. order) :-0.3210126E+03  (-0.2999922E+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   266,
 dipolmoment           0.000000      0.000000     -0.000152 electrons x Angstroem
 Tr[quadrupol]    -14406.472956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010410 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64181587
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400713.90343523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.21357400
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00967982
  eigenvalues    EBANDS =     -2181.04070310
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.43430808 eV

  energy without entropy =     -427.44398790  energy(sigma->0) =     -427.43753469


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




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


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

 eigenvalue-minimisations  : 10792
 total energy-change (2. order) :-0.8463853E+01  (-0.8365392E+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   266,
 dipolmoment           0.000000      0.000000     -0.000152 electrons x Angstroem
 Tr[quadrupol]    -14406.472956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010410 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64181587
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400713.90343523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.21357400
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01173557
  eigenvalues    EBANDS =     -2189.50661227
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.89816150 eV

  energy without entropy =     -435.90989707  energy(sigma->0) =     -435.90207336


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




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


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

 eigenvalue-minimisations  : 11176
 total energy-change (2. order) :-0.2917680E+00  (-0.2909455E+00)
 number of electron     674.0000008 magnetization      69.8736204
 augmentation part      188.3568962 magnetization      53.6271297

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000     -0.000152 electrons x Angstroem
 Tr[quadrupol]    -14406.472956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99483E+01    rms(broyden)= 0.99478E+01
  rms(prec ) = 0.10024E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.64181587
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400713.90343523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.21357400
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01181682
  eigenvalues    EBANDS =     -2189.79846149
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -436.18992947 eV

  energy without entropy =     -436.20174629  energy(sigma->0) =     -436.19386841


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




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


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

 eigenvalue-minimisations  :  9712
 total energy-change (2. order) : 0.4748491E+02  (-0.1106209E+02)
 number of electron     674.0000009 magnetization      67.0466684
 augmentation part      199.3697713 magnetization      50.4963215

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.788336 electrons x Angstroem
 Tr[quadrupol]    -14393.674858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018181 eV
 added-field ion interaction         37.358217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71652E+01    rms(broyden)= 0.71645E+01
  rms(prec ) = 0.76473E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9224
  0.9224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1390.99226107
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -399857.19714147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.65907690
  PAW double counting   =     52072.12614100   -50363.90031461
  entropy T*S    EENTRO =         0.01969876
  eigenvalues    EBANDS =     -2951.19758145
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.70502296 eV

  energy without entropy =     -388.72472172  energy(sigma->0) =     -388.71158921


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




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


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

 eigenvalue-minimisations  : 11239
 total energy-change (2. order) :-0.3836488E+03  (-0.4071152E+02)
 number of electron     674.0000008 magnetization      65.4547046
 augmentation part      182.1998843 magnetization      47.7378213

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -6.196186 electrons x Angstroem
 Tr[quadrupol]    -14406.253879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.123187 eV
 added-field ion interaction       -238.168086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14465E+02    rms(broyden)= 0.14464E+02
  rms(prec ) = 0.19366E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  1.0860  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1114.36095272
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400717.81832216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       366.84596806
  PAW double counting   =     56098.59263723   -54424.22920956
  entropy T*S    EENTRO =         0.00387629
  eigenvalues    EBANDS =     -2155.90257374
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -772.35383430 eV

  energy without entropy =     -772.35771060  energy(sigma->0) =     -772.35512640


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




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


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

 eigenvalue-minimisations  : 10075
 total energy-change (2. order) : 0.2743154E+03  (-0.1126945E+02)
 number of electron     674.0000008 magnetization      62.7081095
 augmentation part      196.2441925 magnetization      50.1745754

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      2.565703 electrons x Angstroem
 Tr[quadrupol]    -14409.258556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192582 eV
 added-field ion interaction         98.620132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90963E+01    rms(broyden)= 0.90959E+01
  rms(prec ) = 0.10339E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  1.4134  0.3325  0.1606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1452.07977494
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400424.07525525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.00790835
  PAW double counting   =     58062.63880193   -56412.85580258
  entropy T*S    EENTRO =        -0.00127367
  eigenvalues    EBANDS =     -2488.62544040
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -498.03844983 eV

  energy without entropy =     -498.03717615  energy(sigma->0) =     -498.03802527


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




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


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

 eigenvalue-minimisations  : 10192
 total energy-change (2. order) : 0.8686340E+02  (-0.6696448E+01)
 number of electron     674.0000009 magnetization      60.3794588
 augmentation part      200.9913041 magnetization      48.2431463

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000     -0.088767 electrons x Angstroem
 Tr[quadrupol]    -14386.949016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000231 eV
 added-field ion interaction         -3.941712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54509E+01    rms(broyden)= 0.54507E+01
  rms(prec ) = 0.70908E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  1.7001  0.6116  0.3917  0.1225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.71028332
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -399802.65956937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.23806528
  PAW double counting   =     60740.87806809   -59119.87329628
  entropy T*S    EENTRO =        -0.00039476
  eigenvalues    EBANDS =     -2896.26104618
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.17505304 eV

  energy without entropy =     -411.17465829  energy(sigma->0) =     -411.17492146


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




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


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

 eigenvalue-minimisations  : 10314
 total energy-change (2. order) : 0.1169874E+02  (-0.4197114E+01)
 number of electron     674.0000009 magnetization      58.7093212
 augmentation part      199.9805907 magnetization      44.1314644

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -2.300171 electrons x Angstroem
 Tr[quadrupol]    -14410.517479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154783 eV
 added-field ion interaction        -88.413635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45567E+01    rms(broyden)= 0.45561E+01
  rms(prec ) = 0.65407E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  1.8502  0.6692  0.4023  0.4023  0.1267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1265.08380769
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400410.90072998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.84706183
  PAW double counting   =     61222.47665299   -59594.44337436
  entropy T*S    EENTRO =        -0.01894472
  eigenvalues    EBANDS =     -2199.31362019
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -399.47630989 eV

  energy without entropy =     -399.45736517  energy(sigma->0) =     -399.46999498


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




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


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

 eigenvalue-minimisations  : 10315
 total energy-change (2. order) : 0.7695935E+01  (-0.2505758E+01)
 number of electron     674.0000008 magnetization      56.9134556
 augmentation part      199.3361284 magnetization      41.0574977

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000     -0.624523 electrons x Angstroem
 Tr[quadrupol]    -14424.409790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011410 eV
 added-field ion interaction        -25.868664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46475E+01    rms(broyden)= 0.46473E+01
  rms(prec ) = 0.59031E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  2.1534  0.7433  0.4189  0.4189  0.1293  0.1971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1327.77215118
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400665.22140632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.80182561
  PAW double counting   =     61675.18180172   -60048.34697572
  entropy T*S    EENTRO =        -0.00776396
  eigenvalues    EBANDS =     -2001.75284467
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -391.78037530 eV

  energy without entropy =     -391.77261135  energy(sigma->0) =     -391.77778732


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




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


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

 eigenvalue-minimisations  :  9975
 total energy-change (2. order) : 0.1529926E+02  (-0.8002885E+00)
 number of electron     674.0000009 magnetization      55.9346048
 augmentation part      200.4007661 magnetization      39.9144625

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.115154 electrons x Angstroem
 Tr[quadrupol]    -14416.264354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000388 eV
 added-field ion interaction          5.113436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29842E+01    rms(broyden)= 0.29833E+01
  rms(prec ) = 0.37951E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  2.0815  0.6234  0.6234  0.3775  0.3775  0.1280  0.2509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.76527346
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400468.46266143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.88693997
  PAW double counting   =     62436.79624631   -60819.40092666
  entropy T*S    EENTRO =         0.00959058
  eigenvalues    EBANDS =     -2203.86841612
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -376.48111705 eV

  energy without entropy =     -376.49070762  energy(sigma->0) =     -376.48431390


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




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


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

 eigenvalue-minimisations  : 10151
 total energy-change (2. order) : 0.5524145E+00  (-0.3298351E+00)
 number of electron     674.0000009 magnetization      55.3401853
 augmentation part      200.8211575 magnetization      39.4404659

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.317989 electrons x Angstroem
 Tr[quadrupol]    -14411.300203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002958 eV
 added-field ion interaction         10.325292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24984E+01    rms(broyden)= 0.24984E+01
  rms(prec ) = 0.32270E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  2.0913  0.4550  0.4550  0.5369  0.4264  0.4264  0.1284  0.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.97455909
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400355.20534822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.55975963
  PAW double counting   =     62242.09298682   -60623.57498903
  entropy T*S    EENTRO =        -0.00024911
  eigenvalues    EBANDS =     -2321.56825859
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -375.92870256 eV

  energy without entropy =     -375.92845345  energy(sigma->0) =     -375.92861952


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




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


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

 eigenvalue-minimisations  : 10104
 total energy-change (2. order) : 0.1612219E+01  (-0.1279979E+00)
 number of electron     674.0000009 magnetization      54.0239934
 augmentation part      200.9149384 magnetization      38.2231868

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.336844 electrons x Angstroem
 Tr[quadrupol]    -14408.432901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003319 eV
 added-field ion interaction          8.927493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16836E+01    rms(broyden)= 0.16836E+01
  rms(prec ) = 0.20666E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  2.1285  0.6946  0.6946  0.6133  0.4105  0.4105  0.1282  0.2289  0.1929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.57639938
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400299.81794055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.08130125
  PAW double counting   =     62238.02633369   -60619.51485598
  entropy T*S    EENTRO =        -0.01185834
  eigenvalues    EBANDS =     -2372.44869992
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.31648361 eV

  energy without entropy =     -374.30462527  energy(sigma->0) =     -374.31253083


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




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


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

 eigenvalue-minimisations  : 10446
 total energy-change (2. order) :-0.2280119E+01  (-0.1242710E+00)
 number of electron     674.0000009 magnetization      52.2931326
 augmentation part      201.0232321 magnetization      36.5863516

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000      0.406772 electrons x Angstroem
 Tr[quadrupol]    -14403.372174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004841 eV
 added-field ion interaction          9.567181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11725E+01    rms(broyden)= 0.11723E+01
  rms(prec ) = 0.12355E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  2.1106  0.8598  0.8598  0.5348  0.5348  0.3632  0.3632  0.1282  0.2341  0.1958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.21456530
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400199.27149895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.20335800
  PAW double counting   =     62308.84966931   -60691.09481043
  entropy T*S    EENTRO =        -0.00781240
  eigenvalues    EBANDS =     -2472.28291065
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -376.59660297 eV

  energy without entropy =     -376.58879057  energy(sigma->0) =     -376.59399884


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




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


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

 eigenvalue-minimisations  : 10448
 total energy-change (2. order) :-0.5021860E+01  (-0.1021133E+00)
 number of electron     674.0000009 magnetization      49.5110857
 augmentation part      201.0466462 magnetization      34.0281640

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.513016 electrons x Angstroem
 Tr[quadrupol]    -14401.379645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007700 eV
 added-field ion interaction         28.903124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13108E+01    rms(broyden)= 0.13108E+01
  rms(prec ) = 0.15682E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  1.9591  1.0702  1.0702  0.6743  0.6743  0.3673  0.3673  0.3347  0.1282  0.2387
  0.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1382.54764983
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400154.40564322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       365.20194412
  PAW double counting   =     62271.08757649   -60652.33495097
  entropy T*S    EENTRO =        -0.01155099
  eigenvalues    EBANDS =     -2539.49632530
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.61846319 eV

  energy without entropy =     -381.60691220  energy(sigma->0) =     -381.61461286


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




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


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

 eigenvalue-minimisations  : 11277
 total energy-change (2. order) :-0.5362554E+01  (-0.1856078E+00)
 number of electron     674.0000009 magnetization      47.0758388
 augmentation part      200.6714883 magnetization      32.1937460

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.612301 electrons x Angstroem
 Tr[quadrupol]    -14401.812445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010968 eV
 added-field ion interaction         39.977402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10206E+01    rms(broyden)= 0.10206E+01
  rms(prec ) = 0.11498E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  1.7597  1.7597  0.9675  0.6996  0.6996  0.5596  0.3668  0.3668  0.1282  0.2468
  0.2254  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1393.61865919
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400173.87206399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.08043336
  PAW double counting   =     62130.20987341   -60508.29218934
  entropy T*S    EENTRO =        -0.00398271
  eigenvalues    EBANDS =     -2536.51458365
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -386.98101686 eV

  energy without entropy =     -386.97703415  energy(sigma->0) =     -386.97968929


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




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


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

 eigenvalue-minimisations  : 10781
 total energy-change (2. order) :-0.3830183E+01  (-0.1046368E+00)
 number of electron     674.0000009 magnetization      44.7826341
 augmentation part      200.4902172 magnetization      30.3170303

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000      0.710027 electrons x Angstroem
 Tr[quadrupol]    -14402.109358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.014749 eV
 added-field ion interaction         50.594884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69265E+00    rms(broyden)= 0.69262E+00
  rms(prec ) = 0.73794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  1.9466  1.9466  0.6767  0.6767  0.8215  0.7489  0.3763  0.3763  0.3420  0.1282
  0.2358  0.2358  0.1827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1404.23236118
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400180.79558096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       359.45360761
  PAW double counting   =     62098.04855891   -60474.96702678
  entropy T*S    EENTRO =        -0.00891479
  eigenvalues    EBANDS =     -2542.56704234
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -390.81120032 eV

  energy without entropy =     -390.80228552  energy(sigma->0) =     -390.80822872


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




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


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

 eigenvalue-minimisations  : 10529
 total energy-change (2. order) :-0.3360041E+01  (-0.5525690E-01)
 number of electron     674.0000009 magnetization      41.8724615
 augmentation part      200.4838316 magnetization      28.0616148

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.771814 electrons x Angstroem
 Tr[quadrupol]    -14401.247590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017427 eV
 added-field ion interaction         52.694913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66650E+00    rms(broyden)= 0.66650E+00
  rms(prec ) = 0.74836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  2.1003  2.1003  0.8658  0.8658  0.7119  0.7119  0.6133  0.3825  0.3825  0.1282
  0.3122  0.2391  0.2238  0.1827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1406.32971101
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.95725907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       357.05478482
  PAW double counting   =     62130.44336318   -60507.64841934
  entropy T*S    EENTRO =        -0.01227852
  eigenvalues    EBANDS =     -2561.17398074
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -394.17124180 eV

  energy without entropy =     -394.15896329  energy(sigma->0) =     -394.16714896


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




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


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

 eigenvalue-minimisations  : 11399
 total energy-change (2. order) :-0.3335184E+01  (-0.8861950E-01)
 number of electron     674.0000009 magnetization      38.3453560
 augmentation part      200.4922537 magnetization      25.5376301

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.776014 electrons x Angstroem
 Tr[quadrupol]    -14400.736451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017617 eV
 added-field ion interaction         52.981646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77187E+00    rms(broyden)= 0.77186E+00
  rms(prec ) = 0.92057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  2.2708  2.2708  1.0589  1.0589  0.7080  0.7080  0.6197  0.3760  0.3760  0.3626
  0.1282  0.2871  0.2317  0.2250  0.1825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1406.61625414
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400153.73130774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       354.84646661
  PAW double counting   =     62141.02483080   -60518.56377872
  entropy T*S    EENTRO =        -0.01457833
  eigenvalues    EBANDS =     -2573.47714895
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -397.50642534 eV

  energy without entropy =     -397.49184701  energy(sigma->0) =     -397.50156590


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




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


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

 eigenvalue-minimisations  : 11961
 total energy-change (2. order) :-0.3023412E+01  (-0.1167054E+00)
 number of electron     674.0000009 magnetization      35.4845561
 augmentation part      200.4415514 magnetization      23.9993655

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000      0.753499 electrons x Angstroem
 Tr[quadrupol]    -14400.824191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016610 eV
 added-field ion interaction         46.948122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78077E+00    rms(broyden)= 0.78076E+00
  rms(prec ) = 0.94080E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7395
  2.4440  2.4440  1.1950  1.1950  0.6809  0.6809  0.5675  0.5675  0.3745  0.3745
  0.1282  0.3226  0.1826  0.2324  0.2324  0.2102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1400.58373777
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400160.28777211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       352.84883647
  PAW double counting   =     62117.09009678   -60494.65350108
  entropy T*S    EENTRO =        -0.01574580
  eigenvalues    EBANDS =     -2561.88832617
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -400.52983728 eV

  energy without entropy =     -400.51409148  energy(sigma->0) =     -400.52458868


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




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


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

 eigenvalue-minimisations  : 11572
 total energy-change (2. order) :-0.2332497E+01  (-0.7305945E-01)
 number of electron     674.0000009 magnetization      29.5024371
 augmentation part      200.3362087 magnetization      19.1162480

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.678821 electrons x Angstroem
 Tr[quadrupol]    -14401.659702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.013481 eV
 added-field ion interaction         40.269862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68279E+00    rms(broyden)= 0.68278E+00
  rms(prec ) = 0.82358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8333
  3.8252  2.4283  1.3893  1.3893  0.6822  0.6822  0.6826  0.6826  0.3773  0.3773
  0.3907  0.1282  0.2905  0.2387  0.2241  0.1827  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1393.90860694
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400180.60799987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       351.10380068
  PAW double counting   =     62058.54056479   -60435.74340217
  entropy T*S    EENTRO =        -0.01874916
  eigenvalues    EBANDS =     -2535.83799281
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -402.86233476 eV

  energy without entropy =     -402.84358559  energy(sigma->0) =     -402.85608504


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




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


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

 eigenvalue-minimisations  : 13048
 total energy-change (2. order) :-0.4411552E+01  (-0.2246099E+00)
 number of electron     674.0000009 magnetization      26.3188286
 augmentation part      200.0870721 magnetization      18.4185872

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.422623 electrons x Angstroem
 Tr[quadrupol]    -14403.981846

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005225 eV
 added-field ion interaction         20.027562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66574E+00    rms(broyden)= 0.66573E+00
  rms(prec ) = 0.80243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8467
  4.4570  2.4955  1.4283  1.4283  0.6867  0.6867  0.6731  0.6731  0.4489  0.3770
  0.3770  0.1282  0.2911  0.2593  0.2259  0.2259  0.1826  0.1957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1373.67456224
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400234.70976140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.80847831
  PAW double counting   =     61910.62276305   -60286.92686325
  entropy T*S    EENTRO =        -0.02276578
  eigenvalues    EBANDS =     -2463.51313726
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -407.27388724 eV

  energy without entropy =     -407.25112146  energy(sigma->0) =     -407.26629864


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




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


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

 eigenvalue-minimisations  : 11772
 total energy-change (2. order) :-0.2050977E+01  (-0.5887775E-01)
 number of electron     674.0000009 magnetization      25.4037562
 augmentation part      199.9758539 magnetization      18.9879944

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.239483 electrons x Angstroem
 Tr[quadrupol]    -14405.605969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001678 eV
 added-field ion interaction          9.919755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64410E+00    rms(broyden)= 0.64409E+00
  rms(prec ) = 0.78213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  4.4441  2.4882  1.4263  1.4263  0.6865  0.6865  0.6755  0.6755  0.4483  0.3770
  0.3770  0.1282  0.2928  0.2604  0.2270  0.2270  0.1826  0.1951  0.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.57030296
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400266.67706640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.14496361
  PAW double counting   =     61827.35363499   -60203.25769677
  entropy T*S    EENTRO =        -0.02120381
  eigenvalues    EBANDS =     -2422.23063589
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.32486445 eV

  energy without entropy =     -409.30366064  energy(sigma->0) =     -409.31779652


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




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


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

 eigenvalue-minimisations  : 10516
 total energy-change (2. order) :-0.4290932E+00  (-0.6673618E-02)
 number of electron     674.0000009 magnetization      24.5292850
 augmentation part      199.9584630 magnetization      18.5234451

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   270,
 dipolmoment           0.000000      0.000000      0.215539 electrons x Angstroem
 Tr[quadrupol]    -14406.665522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001359 eV
 added-field ion interaction         17.288099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60295E+00    rms(broyden)= 0.60295E+00
  rms(prec ) = 0.72163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  4.4564  2.4921  1.4282  1.4282  0.6861  0.6861  0.6754  0.6754  0.4403  0.3769
  0.3769  0.1282  0.2934  0.2562  0.2269  0.2269  0.1826  0.1941  0.1802  0.1802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1370.93896489
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400276.59718719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.75905241
  PAW double counting   =     61804.76389239   -60180.60776845
  entropy T*S    EENTRO =        -0.02213048
  eigenvalues    EBANDS =     -2419.78161811
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.75395768 eV

  energy without entropy =     -409.73182720  energy(sigma->0) =     -409.74658085


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




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


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

 eigenvalue-minimisations  : 10774
 total energy-change (2. order) :-0.5038474E+00  (-0.4883367E-02)
 number of electron     674.0000009 magnetization      22.5285685
 augmentation part      199.9454663 magnetization      16.9539391

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   277,
 dipolmoment           0.000000      0.000000      0.191911 electrons x Angstroem
 Tr[quadrupol]    -14407.386552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001077 eV
 added-field ion interaction         19.401078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59679E+00    rms(broyden)= 0.59678E+00
  rms(prec ) = 0.70591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  4.4835  2.4972  1.4320  1.4320  0.6853  0.6853  0.6779  0.6779  0.3906  0.3906
  0.4349  0.3769  0.3769  0.1282  0.2944  0.2582  0.2276  0.2276  0.1826  0.1949
  0.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1373.05222555
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400285.04006617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.29947084
  PAW double counting   =     61787.56537770   -60163.40624090
  entropy T*S    EENTRO =        -0.02120109
  eigenvalues    EBANDS =     -2413.50020788
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.25780511 eV

  energy without entropy =     -410.23660402  energy(sigma->0) =     -410.25073808


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




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


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

 eigenvalue-minimisations  : 11863
 total energy-change (2. order) :-0.8840955E+00  (-0.1244989E-01)
 number of electron     674.0000009 magnetization      22.1164454
 augmentation part      199.9274553 magnetization      17.4893490

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.023058 electrons x Angstroem
 Tr[quadrupol]    -14407.896622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          1.299101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67862E+00    rms(broyden)= 0.67862E+00
  rms(prec ) = 0.83464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  4.5110  2.5045  1.4360  1.4360  0.6854  0.6854  0.5886  0.5886  0.6776  0.6776
  0.4446  0.3769  0.3769  0.1282  0.2924  0.2624  0.2267  0.2267  0.1826  0.1963
  0.1760  0.1760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1354.95131122
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400300.92830747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.60804664
  PAW double counting   =     61752.06095058   -60127.91670024
  entropy T*S    EENTRO =        -0.01389809
  eigenvalues    EBANDS =     -2379.69614009
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.14190059 eV

  energy without entropy =     -411.12800249  energy(sigma->0) =     -411.13726789


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




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


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

 eigenvalue-minimisations  : 10581
 total energy-change (2. order) : 0.2866092E+00  (-0.9205426E-03)
 number of electron     674.0000009 magnetization      20.5524353
 augmentation part      199.9229773 magnetization      16.1001655

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.019199 electrons x Angstroem
 Tr[quadrupol]    -14408.122998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.623399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68472E+00    rms(broyden)= 0.68472E+00
  rms(prec ) = 0.84750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8822
  4.8696  2.4992  1.7585  1.7585  1.4290  1.4290  0.6886  0.6886  0.6609  0.6609
  0.6288  0.3767  0.3767  0.3935  0.3935  0.1282  0.3002  0.2463  0.2365  0.2252
  0.1827  0.1917  0.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.02881519
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400304.56032745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.92383475
  PAW double counting   =     61745.80573748   -60121.65527026
  entropy T*S    EENTRO =        -0.01294617
  eigenvalues    EBANDS =     -2374.17797183
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.85529143 eV

  energy without entropy =     -410.84234526  energy(sigma->0) =     -410.85097604


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




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


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

 eigenvalue-minimisations  : 12204
 total energy-change (2. order) :-0.1775393E+00  (-0.4842013E-02)
 number of electron     674.0000009 magnetization      21.0831566
 augmentation part      199.8896764 magnetization      17.4339827

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -0.064889 electrons x Angstroem
 Tr[quadrupol]    -14409.376617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -1.719784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59918E+00    rms(broyden)= 0.59918E+00
  rms(prec ) = 0.69550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  4.9172  2.4896  1.4152  1.4152  1.4380  1.4380  0.6879  0.6879  0.6511  0.6511
  0.6467  0.2770  0.3767  0.3767  0.3793  0.3793  0.1282  0.2998  0.2457  0.2365
  0.2252  0.1827  0.1916  0.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1351.93231780
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400322.19065491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.66915200
  PAW double counting   =     61724.80083637   -60100.59680293
  entropy T*S    EENTRO =        -0.01020749
  eigenvalues    EBANDS =     -2355.43030845
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.03283077 eV

  energy without entropy =     -411.02262328  energy(sigma->0) =     -411.02942827


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




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


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

 eigenvalue-minimisations  : 10220
 total energy-change (2. order) :-0.3690685E+00  (-0.4574263E-03)
 number of electron     674.0000009 magnetization      22.1950601
 augmentation part      199.8965936 magnetization      18.2838943

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -0.054491 electrons x Angstroem
 Tr[quadrupol]    -14409.032829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000087 eV
 added-field ion interaction         -1.281611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62224E+00    rms(broyden)= 0.62224E+00
  rms(prec ) = 0.73403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  4.9403  2.4916  1.4720  1.4467  1.4467  1.2182  1.2182  0.6870  0.6870  0.6908
  0.6373  0.6373  0.3766  0.3766  0.3847  0.3847  0.1282  0.3003  0.2472  0.2363
  0.2251  0.1827  0.1920  0.1700  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1352.37052724
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400317.76624186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.32080598
  PAW double counting   =     61731.74363221   -60107.55958139
  entropy T*S    EENTRO =        -0.01177917
  eigenvalues    EBANDS =     -2360.29209915
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.40189927 eV

  energy without entropy =     -411.39012010  energy(sigma->0) =     -411.39797288


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




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


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

 eigenvalue-minimisations  : 11177
 total energy-change (2. order) : 0.2065691E+00  (-0.1208523E-02)
 number of electron     674.0000009 magnetization      18.5071558
 augmentation part      199.9012483 magnetization      14.1021506

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000     -0.029167 electrons x Angstroem
 Tr[quadrupol]    -14408.447216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction         -0.511947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63015E+00    rms(broyden)= 0.63015E+00
  rms(prec ) = 0.74776E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9076
  5.3546  2.4109  2.4109  2.3929  1.4208  1.4208  0.7767  0.7767  0.6791  0.6791
  0.6830  0.6320  0.6320  0.3765  0.3765  0.3619  0.3619  0.1282  0.2986  0.2448
  0.2370  0.2250  0.1917  0.1827  0.1683  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.14025311
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400311.80856611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.54400189
  PAW double counting   =     61742.65539610   -60118.46658855
  entropy T*S    EENTRO =        -0.01527243
  eigenvalues    EBANDS =     -2367.03739101
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.19533014 eV

  energy without entropy =     -411.18005772  energy(sigma->0) =     -411.19023934


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




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


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

 eigenvalue-minimisations  : 14806
 total energy-change (2. order) :-0.4838800E+00  (-0.8305407E-02)
 number of electron     674.0000009 magnetization       5.9831846
 augmentation part      199.9292033 magnetization       2.8503452

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.117489 electrons x Angstroem
 Tr[quadrupol]    -14409.124716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000404 eV
 added-field ion interaction         -2.412767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77299E+00    rms(broyden)= 0.77298E+00
  rms(prec ) = 0.98703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1240
  8.5337  4.0882  4.0882  2.0947  1.3248  1.3248  0.9734  0.9734  0.6857  0.6857
  0.7502  0.5764  0.5764  0.3764  0.3764  0.4206  0.3745  0.1282  0.3017  0.2782
  0.2391  0.2391  0.2249  0.1827  0.1915  0.1694  0.1694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1351.23905459
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400313.41252194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.26106706
  PAW double counting   =     61738.47402241   -60114.57040498
  entropy T*S    EENTRO =        -0.00288926
  eigenvalues    EBANDS =     -2363.46037487
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.67921014 eV

  energy without entropy =     -411.67632088  energy(sigma->0) =     -411.67824705


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




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


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

 eigenvalue-minimisations  : 17494
 total energy-change (2. order) : 0.8987459E-01  (-0.8420305E-01)
 number of electron     674.0000009 magnetization       5.6947048
 augmentation part      200.0512368 magnetization       5.2085627

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -0.362640 electrons x Angstroem
 Tr[quadrupol]    -14412.508857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003847 eV
 added-field ion interaction         -9.611175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98830E+00    rms(broyden)= 0.98829E+00
  rms(prec ) = 0.13264E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1616
 11.4475  3.4487  3.4487  2.0210  1.4561  1.4561  0.9045  0.9045  0.8406  0.6867
  0.6867  0.5695  0.4909  0.4909  0.3768  0.3768  0.4502  0.3436  0.1282  0.3033
  0.2786  0.2422  0.2365  0.2252  0.1827  0.1915  0.1708  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1344.03720268
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400340.70697468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.73534757
  PAW double counting   =     61714.74226274   -60091.72878499
  entropy T*S    EENTRO =         0.00699256
  eigenvalues    EBANDS =     -2328.46821830
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.58933555 eV

  energy without entropy =     -411.59632812  energy(sigma->0) =     -411.59166641


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




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


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

 eigenvalue-minimisations  : 16095
 total energy-change (2. order) :-0.6243626E+00  (-0.1916320E-01)
 number of electron     674.0000009 magnetization       7.5981634
 augmentation part      200.0105380 magnetization       7.1083967

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.432281 electrons x Angstroem
 Tr[quadrupol]    -14413.695357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005467 eV
 added-field ion interaction        -12.746668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79340E+00    rms(broyden)= 0.79340E+00
  rms(prec ) = 0.10616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1727
 12.2900  3.3112  3.3112  2.0911  1.5540  1.5540  0.9109  0.9109  0.6784  0.6784
  0.6589  0.6589  0.6661  0.6661  0.5469  0.3765  0.3765  0.3425  0.3425  0.1282
  0.2947  0.2481  0.2377  0.2377  0.2250  0.1827  0.1915  0.1711  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.90009100
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400360.92813673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.97003800
  PAW double counting   =     61709.58803984   -60086.73004738
  entropy T*S    EENTRO =         0.00148064
  eigenvalues    EBANDS =     -2304.80800043
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.21369820 eV

  energy without entropy =     -412.21517884  energy(sigma->0) =     -412.21419175


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




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


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

 eigenvalue-minimisations  : 16242
 total energy-change (2. order) :-0.6426558E+00  (-0.2066610E-01)
 number of electron     674.0000009 magnetization       5.9520515
 augmentation part      199.9491498 magnetization       4.9652304

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -0.459357 electrons x Angstroem
 Tr[quadrupol]    -14414.501978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006173 eV
 added-field ion interaction        -12.174499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51899E+00    rms(broyden)= 0.51898E+00
  rms(prec ) = 0.65399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2448
 14.5673  3.4294  3.4294  2.1299  1.6147  1.6147  0.9866  0.9866  0.8075  0.8075
  0.6834  0.6834  0.6030  0.6030  0.5605  0.3765  0.3765  0.3743  0.3743  0.1282
  0.3006  0.2824  0.2406  0.2380  0.2252  0.2075  0.1827  0.1915  0.1717  0.1669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1341.47155351
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400375.50463023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.12805741
  PAW double counting   =     61694.00429018   -60070.96982048
  entropy T*S    EENTRO =         0.00529725
  eigenvalues    EBANDS =     -2290.78393848
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.85635400 eV

  energy without entropy =     -412.86165125  energy(sigma->0) =     -412.85811975


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




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


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

 eigenvalue-minimisations  : 15664
 total energy-change (2. order) :-0.1354747E+01  (-0.1263185E-01)
 number of electron     674.0000009 magnetization       2.9100188
 augmentation part      199.9422290 magnetization       2.1860033

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -0.505112 electrons x Angstroem
 Tr[quadrupol]    -14416.234543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007464 eV
 added-field ion interaction        -11.880090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32551E+00    rms(broyden)= 0.32549E+00
  rms(prec ) = 0.35144E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2985
 17.1856  3.2951  3.2951  2.0711  1.7161  1.7161  1.0184  1.0184  0.8553  0.8553
  0.6845  0.6845  0.5741  0.5741  0.5606  0.4690  0.3766  0.3766  0.3628  0.1282
  0.3121  0.2964  0.2444  0.2385  0.2360  0.2248  0.1915  0.1827  0.1665  0.1714
  0.1730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1341.76467166
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400394.30354476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.64694656
  PAW double counting   =     61673.14879047   -60050.17608339
  entropy T*S    EENTRO =         0.00588342
  eigenvalues    EBANDS =     -2272.09060215
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.21110133 eV

  energy without entropy =     -414.21698474  energy(sigma->0) =     -414.21306247


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




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


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

 eigenvalue-minimisations  : 15069
 total energy-change (2. order) :-0.1252176E+01  (-0.7190583E-02)
 number of electron     674.0000009 magnetization       2.3910424
 augmentation part      199.9692256 magnetization       2.2461010

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -0.561795 electrons x Angstroem
 Tr[quadrupol]    -14417.982035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009233 eV
 added-field ion interaction        -13.213280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29402E+00    rms(broyden)= 0.29401E+00
  rms(prec ) = 0.36641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2802
 17.7501  3.2175  3.2175  2.0322  1.7817  1.7817  0.9876  0.9876  0.8810  0.8810
  0.6851  0.6851  0.5490  0.5490  0.5616  0.3766  0.3766  0.4401  0.3926  0.3104
  0.3104  0.1282  0.2502  0.2502  0.2421  0.2375  0.2252  0.1916  0.1827  0.1691
  0.1691  0.1669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.42971186
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400410.13129719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.32378136
  PAW double counting   =     61657.90197897   -60035.18526184
  entropy T*S    EENTRO =         0.00482301
  eigenvalues    EBANDS =     -2254.59985081
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.46327778 eV

  energy without entropy =     -415.46810078  energy(sigma->0) =     -415.46488545


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




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


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

 eigenvalue-minimisations  : 12047
 total energy-change (2. order) :-0.2969244E+00  (-0.1598150E-02)
 number of electron     674.0000009 magnetization       2.6732456
 augmentation part      199.9744581 magnetization       2.6336615

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -0.588767 electrons x Angstroem
 Tr[quadrupol]    -14418.349862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010141 eV
 added-field ion interaction        -13.847643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29000E+00    rms(broyden)= 0.29000E+00
  rms(prec ) = 0.37156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2694
 17.6701  3.2793  3.2793  2.0405  1.8200  1.8200  0.9367  0.9367  0.9385  0.9385
  0.6883  0.6883  0.5778  0.5778  0.5928  0.5235  0.5235  0.3765  0.3765  0.3816
  0.3816  0.1282  0.3033  0.2976  0.2406  0.2406  0.2250  0.2309  0.1827  0.1915
  0.1708  0.1680  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.79444157
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400413.24903491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.01422720
  PAW double counting   =     61653.87754548   -60031.24525077
  entropy T*S    EENTRO =         0.00530332
  eigenvalues    EBANDS =     -2250.75027094
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.76020220 eV

  energy without entropy =     -415.76550552  energy(sigma->0) =     -415.76196997


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




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


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

 eigenvalue-minimisations  : 12911
 total energy-change (2. order) :-0.3447498E+00  (-0.3605827E-02)
 number of electron     674.0000009 magnetization       3.2621071
 augmentation part      199.9813773 magnetization       3.1424493

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -0.611610 electrons x Angstroem
 Tr[quadrupol]    -14418.160940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010943 eV
 added-field ion interaction        -14.384908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25037E+00    rms(broyden)= 0.25037E+00
  rms(prec ) = 0.30949E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
 17.5284  3.5883  3.5883  2.0890  1.8083  1.8083  1.1958  1.1958  0.8982  0.8982
  0.6796  0.6796  0.7082  0.7082  0.6356  0.5741  0.5741  0.4549  0.3765  0.3765
  0.3597  0.1282  0.3116  0.2951  0.2566  0.2429  0.2249  0.2369  0.2329  0.1827
  0.1915  0.1706  0.1678  0.1642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.25637374
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400407.68043701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.66526140
  PAW double counting   =     61656.21009122   -60033.60625054
  entropy T*S    EENTRO =         0.00443517
  eigenvalues    EBANDS =     -2255.74726286
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.10495203 eV

  energy without entropy =     -416.10938720  energy(sigma->0) =     -416.10643042


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




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


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

 eigenvalue-minimisations  : 14496
 total energy-change (2. order) :-0.5514641E+00  (-0.8600693E-02)
 number of electron     674.0000009 magnetization       2.5458477
 augmentation part      200.0096397 magnetization       2.2436059

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000     -0.603581 electrons x Angstroem
 Tr[quadrupol]    -14416.573191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010658 eV
 added-field ion interaction        -34.005483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20265E+00    rms(broyden)= 0.20264E+00
  rms(prec ) = 0.23330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2936
 18.7461  3.4941  3.4941  1.8759  1.8759  1.8117  1.4319  1.4319  0.9136  0.9136
  0.6827  0.6827  0.6730  0.6730  0.6105  0.6105  0.5507  0.5507  0.3765  0.3765
  0.3647  0.3561  0.1282  0.3148  0.2900  0.2464  0.2427  0.2370  0.2251  0.2200
  0.1827  0.1915  0.1708  0.1677  0.1639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1319.63608463
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400385.68434565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.07860405
  PAW double counting   =     61679.74096004   -60057.25882753
  entropy T*S    EENTRO =         0.00403022
  eigenvalues    EBANDS =     -2257.96575873
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.65641612 eV

  energy without entropy =     -416.66044634  energy(sigma->0) =     -416.65775953


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




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


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

 eigenvalue-minimisations  : 12168
 total energy-change (2. order) :-0.2879711E+00  (-0.1562626E-02)
 number of electron     674.0000009 magnetization       1.8534854
 augmentation part      200.0425004 magnetization       1.6746111

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.571532 electrons x Angstroem
 Tr[quadrupol]    -14415.895470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009556 eV
 added-field ion interaction        -40.726044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18639E+00    rms(broyden)= 0.18639E+00
  rms(prec ) = 0.22487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3095
 20.0219  3.3402  3.3402  2.1886  2.1886  1.5420  1.5420  1.4063  0.9472  0.9472
  0.6839  0.6839  0.6528  0.6528  0.6737  0.6737  0.5126  0.5126  0.4886  0.3765
  0.3765  0.3590  0.1282  0.3172  0.2916  0.2791  0.2431  0.2377  0.2250  0.2320
  0.1827  0.1915  0.2004  0.1708  0.1677  0.1638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1312.91662529
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400370.61034956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.68375691
  PAW double counting   =     61702.91462487   -60080.69357980
  entropy T*S    EENTRO =         0.00316915
  eigenvalues    EBANDS =     -2265.95147092
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.94438721 eV

  energy without entropy =     -416.94755636  energy(sigma->0) =     -416.94544359


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




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


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

 eigenvalue-minimisations  : 11286
 total energy-change (2. order) :-0.2001413E-01  (-0.8617995E-03)
 number of electron     674.0000009 magnetization       1.2808304
 augmentation part      200.0692056 magnetization       1.2308237

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.558845 electrons x Angstroem
 Tr[quadrupol]    -14415.615820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009137 eV
 added-field ion interaction        -43.156811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16686E+00    rms(broyden)= 0.16686E+00
  rms(prec ) = 0.21117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3286
 21.0949  3.2533  3.2533  2.4018  2.4018  1.6108  1.6108  1.3329  1.0019  1.0019
  0.6829  0.6829  0.7432  0.7432  0.6470  0.6470  0.5701  0.5243  0.5243  0.3765
  0.3765  0.3694  0.3515  0.1282  0.3121  0.2916  0.2462  0.2392  0.2392  0.2252
  0.2280  0.1915  0.1827  0.1636  0.1677  0.1707  0.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1310.48627743
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400360.47044706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.56471445
  PAW double counting   =     61714.51457127   -60092.48527488
  entropy T*S    EENTRO =         0.00309145
  eigenvalues    EBANDS =     -2273.37017085
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.96440133 eV

  energy without entropy =     -416.96749278  energy(sigma->0) =     -416.96543182


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




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


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

 eigenvalue-minimisations  : 11485
 total energy-change (2. order) :-0.1472386E-01  (-0.1026923E-02)
 number of electron     674.0000009 magnetization       1.3442354
 augmentation part      200.1036833 magnetization       1.3838401

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.545938 electrons x Angstroem
 Tr[quadrupol]    -14415.223451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008719 eV
 added-field ion interaction        -42.160067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14780E+00    rms(broyden)= 0.14780E+00
  rms(prec ) = 0.19065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3165
 21.1123  3.2678  3.2678  2.4325  2.4325  1.6508  1.6508  1.3909  1.0285  1.0285
  0.8065  0.8065  0.6819  0.6819  0.6408  0.6408  0.5590  0.5590  0.5754  0.3765
  0.3765  0.4389  0.3516  0.3369  0.1282  0.3009  0.2868  0.2436  0.2436  0.2364
  0.2258  0.2243  0.1915  0.1827  0.1706  0.1634  0.1679  0.1664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1311.48343884
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400343.26686252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.41961458
  PAW double counting   =     61722.78613806   -60100.92247370
  entropy T*S    EENTRO =         0.00205900
  eigenvalues    EBANDS =     -2291.27387629
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.97912519 eV

  energy without entropy =     -416.98118419  energy(sigma->0) =     -416.97981152


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




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


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

 eigenvalue-minimisations  : 11230
 total energy-change (2. order) :-0.6114143E-01  (-0.7916071E-03)
 number of electron     674.0000009 magnetization       1.8299431
 augmentation part      200.1222382 magnetization       1.8181903

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.516517 electrons x Angstroem
 Tr[quadrupol]    -14414.462614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007805 eV
 added-field ion interaction        -39.887981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11339E+00    rms(broyden)= 0.11339E+00
  rms(prec ) = 0.14112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3055
 21.0376  3.2657  3.2657  2.4852  2.4852  1.6257  1.6257  1.4784  1.0497  1.0497
  0.9426  0.9426  0.6816  0.6816  0.6512  0.6512  0.5783  0.5783  0.5504  0.5504
  0.3765  0.3765  0.3839  0.3595  0.1282  0.3174  0.2940  0.2868  0.2430  0.2430
  0.2372  0.2249  0.2244  0.1915  0.1827  0.1707  0.1678  0.1634  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1313.75643918
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400322.34097181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.26699919
  PAW double counting   =     61728.50208624   -60106.67227105
  entropy T*S    EENTRO =         0.00195154
  eigenvalues    EBANDS =     -2314.34733676
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.04026662 eV

  energy without entropy =     -417.04221816  energy(sigma->0) =     -417.04091714


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




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


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

 eigenvalue-minimisations  : 11889
 total energy-change (2. order) :-0.9911419E-01  (-0.1088007E-02)
 number of electron     674.0000009 magnetization       1.9134606
 augmentation part      200.1383921 magnetization       1.7506862

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.459573 electrons x Angstroem
 Tr[quadrupol]    -14413.415651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006179 eV
 added-field ion interaction        -34.119307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86875E-01    rms(broyden)= 0.86873E-01
  rms(prec ) = 0.97835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3005
 21.3277  3.2382  3.2382  2.5469  2.5469  1.5817  1.5817  1.6118  1.0258  1.0258
  1.0483  1.0483  0.6822  0.6822  0.6534  0.6534  0.5995  0.5995  0.5711  0.5711
  0.4998  0.3765  0.3765  0.3567  0.3567  0.1282  0.3111  0.2939  0.2734  0.2423
  0.2423  0.2371  0.2247  0.2247  0.1915  0.1827  0.1707  0.1678  0.1634  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1319.52673976
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400294.12232736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.08140968
  PAW double counting   =     61736.78222892   -60114.95889700
  entropy T*S    EENTRO =         0.00193227
  eigenvalues    EBANDS =     -2348.24330394
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.13938082 eV

  energy without entropy =     -417.14131309  energy(sigma->0) =     -417.14002491


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




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


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

 eigenvalue-minimisations  : 10966
 total energy-change (2. order) :-0.7744535E-01  (-0.4474445E-03)
 number of electron     674.0000009 magnetization       1.8053641
 augmentation part      200.1552703 magnetization       1.5856171

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.414086 electrons x Angstroem
 Tr[quadrupol]    -14412.657269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005016 eV
 added-field ion interaction        -29.506819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72809E-01    rms(broyden)= 0.72808E-01
  rms(prec ) = 0.77975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3076
 21.5298  3.2002  3.2002  3.0078  1.9690  1.9690  1.7714  1.7714  1.2146  1.2146
  0.9475  0.9475  0.6831  0.6831  0.7370  0.7370  0.6307  0.6307  0.5791  0.5791
  0.5384  0.3765  0.3765  0.4079  0.3478  0.3478  0.1282  0.3075  0.2918  0.2731
  0.2424  0.2424  0.2366  0.2252  0.2245  0.1915  0.1827  0.1707  0.1678  0.1634
  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1324.14039034
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400272.19160849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.92970865
  PAW double counting   =     61738.08595462   -60116.27560869
  entropy T*S    EENTRO =         0.00203195
  eigenvalues    EBANDS =     -2374.70053140
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.21682617 eV

  energy without entropy =     -417.21885812  energy(sigma->0) =     -417.21750349


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




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


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

 eigenvalue-minimisations  : 11487
 total energy-change (2. order) :-0.9301587E-01  (-0.6013212E-03)
 number of electron     674.0000009 magnetization       1.8331975
 augmentation part      200.1811488 magnetization       1.5864666

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.350260 electrons x Angstroem
 Tr[quadrupol]    -14411.602614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003589 eV
 added-field ion interaction        -21.823618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55048E-01    rms(broyden)= 0.55045E-01
  rms(prec ) = 0.57369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3142
 21.3487  3.4598  3.1536  3.1536  2.2508  2.2508  1.7154  1.7154  1.4066  1.4066
  0.9546  0.9546  0.6830  0.6830  0.7658  0.7658  0.6372  0.6372  0.5821  0.5821
  0.5392  0.5392  0.3765  0.3765  0.3748  0.3547  0.1282  0.3271  0.3014  0.2918
  0.2672  0.2420  0.2420  0.2371  0.2249  0.2247  0.1915  0.1827  0.1707  0.1678
  0.1634  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1331.82501863
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400241.75661935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.73933050
  PAW double counting   =     61739.87087178   -60118.10625874
  entropy T*S    EENTRO =         0.00202592
  eigenvalues    EBANDS =     -2412.67704763
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.30984204 eV

  energy without entropy =     -417.31186796  energy(sigma->0) =     -417.31051734


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




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


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

 eigenvalue-minimisations  : 11728
 total energy-change (2. order) :-0.2581500E-02  (-0.6097639E-03)
 number of electron     674.0000009 magnetization       1.6615027
 augmentation part      200.1997138 magnetization       1.3698387

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.259546 electrons x Angstroem
 Tr[quadrupol]    -14410.284784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001971 eV
 added-field ion interaction        -13.848331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58570E-01    rms(broyden)= 0.58567E-01
  rms(prec ) = 0.62454E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3211
 21.3064  4.0992  3.1455  3.1455  2.5354  2.5354  1.6016  1.6016  1.4884  1.4884
  0.9595  0.9595  0.6831  0.6831  0.7510  0.7510  0.6417  0.6417  0.6238  0.6238
  0.5744  0.5744  0.3765  0.3765  0.4345  0.3510  0.3510  0.1282  0.3049  0.3049
  0.2873  0.2644  0.2422  0.2422  0.2367  0.2251  0.2246  0.1915  0.1827  0.1707
  0.1678  0.1634  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.80192400
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400208.50936415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.65713635
  PAW double counting   =     61748.56410288   -60126.85164298
  entropy T*S    EENTRO =         0.00231794
  eigenvalues    EBANDS =     -2453.76973443
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.31242354 eV

  energy without entropy =     -417.31474148  energy(sigma->0) =     -417.31319618


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




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


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

 eigenvalue-minimisations  : 11279
 total energy-change (2. order) : 0.2554562E-01  (-0.4362351E-03)
 number of electron     674.0000009 magnetization       1.0058187
 augmentation part      200.2104861 magnetization       0.7220192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000     -0.179127 electrons x Angstroem
 Tr[quadrupol]    -14409.140310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000939 eV
 added-field ion interaction         -7.954144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56675E-01    rms(broyden)= 0.56672E-01
  rms(prec ) = 0.58494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3480
 21.6891  5.2325  3.1674  3.1674  2.5357  2.5357  1.8240  1.5466  1.5466  1.4442
  0.9723  0.9723  0.8797  0.6828  0.6828  0.7719  0.7719  0.6457  0.6457  0.6362
  0.5612  0.5612  0.5475  0.3765  0.3765  0.3654  0.3654  0.1282  0.3354  0.3074
  0.2902  0.2781  0.2554  0.2422  0.2422  0.2370  0.2250  0.2246  0.1915  0.1827
  0.1707  0.1678  0.1634  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1345.69714265
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400180.93409851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.62860413
  PAW double counting   =     61757.73328039   -60136.06509617
  entropy T*S    EENTRO =         0.00196925
  eigenvalues    EBANDS =     -2487.14151651
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.28687792 eV

  energy without entropy =     -417.28884716  energy(sigma->0) =     -417.28753433


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




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


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

 eigenvalue-minimisations  : 11419
 total energy-change (2. order) :-0.1405012E+00  (-0.4459986E-03)
 number of electron     674.0000009 magnetization      -0.2511762
 augmentation part      200.2184342 magnetization      -0.4101017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.142737 electrons x Angstroem
 Tr[quadrupol]    -14408.512530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000596 eV
 added-field ion interaction         -5.060628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41209E-01    rms(broyden)= 0.41208E-01
  rms(prec ) = 0.43486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3674
 22.6714  3.3249  3.3249  3.5253  2.5803  2.5803  1.5691  1.5691  0.9286  0.9286
  0.9696  0.9696  0.6604  0.6604  0.6825  0.5186  0.5186  0.5977  0.5389  0.5389
  0.4112  0.4112  0.1156  0.3613  0.3147  0.3147  0.3176  0.2888  0.2718  0.2485
  0.2419  0.2419  0.2241  0.2278  0.1921  0.1836  0.1725  0.1635  0.1680  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.59100098
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.66312261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.45406545
  PAW double counting   =     61762.54019674   -60140.91690983
  entropy T*S    EENTRO =         0.00138562
  eigenvalues    EBANDS =     -2506.22683231
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.42737911 eV

  energy without entropy =     -417.42876473  energy(sigma->0) =     -417.42784098


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




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


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

 eigenvalue-minimisations  : 12470
 total energy-change (2. order) :-0.1480483E+00  (-0.1083341E-02)
 number of electron     674.0000009 magnetization      -0.0264645
 augmentation part      200.2136861 magnetization       0.1020956

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.211418 electrons x Angstroem
 Tr[quadrupol]    -14409.409759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001308 eV
 added-field ion interaction         -7.495657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39952E-01    rms(broyden)= 0.39949E-01
  rms(prec ) = 0.45634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3556
 22.4819  4.1934  3.2362  3.2362  2.3058  2.3058  1.6523  1.6523  1.4500  0.9349
  0.9349  0.9129  0.6641  0.6641  0.8002  0.5168  0.5168  0.5624  0.5441  0.5441
  0.5024  0.4004  0.1238  0.3733  0.3504  0.3156  0.3156  0.1726  0.1635  0.1681
  0.1659  0.1842  0.1920  0.3023  0.2890  0.2704  0.2244  0.2278  0.2431  0.2431
  0.2418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.15526070
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400182.54832977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.34268860
  PAW double counting   =     61752.73639464   -60131.10365239
  entropy T*S    EENTRO =         0.00152032
  eigenvalues    EBANDS =     -2485.95214634
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.57542738 eV

  energy without entropy =     -417.57694770  energy(sigma->0) =     -417.57593416


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




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


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

 eigenvalue-minimisations  : 11062
 total energy-change (2. order) :-0.3665575E-01  (-0.3170969E-03)
 number of electron     674.0000009 magnetization       0.1807527
 augmentation part      200.2069192 magnetization       0.2443410

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.198275 electrons x Angstroem
 Tr[quadrupol]    -14408.939063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001150 eV
 added-field ion interaction         -7.029689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26231E-01    rms(broyden)= 0.26231E-01
  rms(prec ) = 0.31397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3588
 22.2077  4.8608  3.2000  3.2000  2.8365  1.7984  1.7984  1.6545  1.6545  0.9356
  0.9356  0.9137  0.9137  0.6677  0.6677  0.5236  0.5236  0.6172  0.5931  0.5931
  0.5024  0.5024  0.3885  0.3885  0.1208  0.3511  0.3159  0.3159  0.3030  0.2892
  0.2709  0.2430  0.2430  0.2421  0.2244  0.2278  0.1920  0.1840  0.1724  0.1636
  0.1680  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.62138661
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400174.60320088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.30959595
  PAW double counting   =     61751.24740010   -60129.53861880
  entropy T*S    EENTRO =         0.00156012
  eigenvalues    EBANDS =     -2494.44304308
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.61208313 eV

  energy without entropy =     -417.61364325  energy(sigma->0) =     -417.61260317


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




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


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

 eigenvalue-minimisations  : 10873
 total energy-change (2. order) :-0.2210662E-01  (-0.1465934E-03)
 number of electron     674.0000009 magnetization       0.1902390
 augmentation part      200.1998841 magnetization       0.1977859

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.191931 electrons x Angstroem
 Tr[quadrupol]    -14408.633941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001078 eV
 added-field ion interaction         -6.804764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18066E-01    rms(broyden)= 0.18065E-01
  rms(prec ) = 0.20681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3704
 22.1359  5.9193  3.2170  3.2170  2.8870  1.8669  1.8669  1.5795  1.5795  1.1492
  0.9313  0.9313  0.8560  0.8560  0.6793  0.6793  0.5239  0.5239  0.5801  0.5801
  0.4975  0.4975  0.4006  0.4006  0.1184  0.3788  0.3387  0.3233  0.3233  0.1636
  0.1723  0.1679  0.1659  0.1839  0.1920  0.3027  0.2893  0.2702  0.2243  0.2277
  0.2431  0.2431  0.2418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.84638357
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400170.24972392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.28961553
  PAW double counting   =     61753.34471662   -60131.61386251
  entropy T*S    EENTRO =         0.00133953
  eigenvalues    EBANDS =     -2499.04549542
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.63418975 eV

  energy without entropy =     -417.63552928  energy(sigma->0) =     -417.63463626


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




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


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

 eigenvalue-minimisations  : 10922
 total energy-change (2. order) :-0.3114216E-01  (-0.9583858E-04)
 number of electron     674.0000009 magnetization       0.1034211
 augmentation part      200.1967168 magnetization       0.0965070

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.185238 electrons x Angstroem
 Tr[quadrupol]    -14408.285751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001004 eV
 added-field ion interaction         -6.567483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13394E-01    rms(broyden)= 0.13393E-01
  rms(prec ) = 0.14117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3929
 22.1960  7.4476  3.2188  3.2188  2.8927  1.7278  1.7278  1.6563  1.6563  1.4405
  0.9301  0.9301  0.9183  0.9183  0.6829  0.6829  0.5260  0.5260  0.5833  0.5833
  0.5637  0.4835  0.4835  0.4175  0.1193  0.3893  0.3491  0.3151  0.3151  0.3177
  0.1636  0.1724  0.1680  0.1659  0.1840  0.1921  0.2913  0.2821  0.2710  0.2243
  0.2276  0.2424  0.2424  0.2431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.08373819
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.81549057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.25552060
  PAW double counting   =     61756.97693718   -60135.25931095
  entropy T*S    EENTRO =         0.00128213
  eigenvalues    EBANDS =     -2504.70084534
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.66533190 eV

  energy without entropy =     -417.66661403  energy(sigma->0) =     -417.66575928


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




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


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

 eigenvalue-minimisations  : 10738
 total energy-change (2. order) :-0.4329878E-01  (-0.4607909E-04)
 number of electron     674.0000009 magnetization       0.2074313
 augmentation part      200.1975075 magnetization       0.2089868

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.178606 electrons x Angstroem
 Tr[quadrupol]    -14408.000273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000933 eV
 added-field ion interaction         -6.332350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12138E-01    rms(broyden)= 0.12138E-01
  rms(prec ) = 0.14468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3064
 18.0773  6.4608  3.0136  3.0136  2.5450  2.1670  1.3494  1.3494  1.1850  1.1850
  0.8687  0.8687  0.6332  0.6332  0.7120  0.7120  0.6074  0.6074  0.5754  0.5569
  0.0542  0.4979  0.3924  0.3777  0.3491  0.1634  0.1665  0.1683  0.1705  0.1917
  0.3105  0.2985  0.2111  0.2832  0.2752  0.2694  0.2254  0.2441  0.2420  0.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.31894201
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400159.98226452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.20926273
  PAW double counting   =     61758.87625455   -60137.17873704
  entropy T*S    EENTRO =         0.00129551
  eigenvalues    EBANDS =     -2509.74622078
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.70863069 eV

  energy without entropy =     -417.70992619  energy(sigma->0) =     -417.70906252


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




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


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

 eigenvalue-minimisations  : 10627
 total energy-change (2. order) :-0.2280923E-01  (-0.3007677E-04)
 number of electron     674.0000009 magnetization       0.0180416
 augmentation part      200.1962666 magnetization      -0.0071250

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.178151 electrons x Angstroem
 Tr[quadrupol]    -14407.927142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000928 eV
 added-field ion interaction         -6.316189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11404E-01    rms(broyden)= 0.11404E-01
  rms(prec ) = 0.13639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3544
 20.2780  6.5786  2.9521  2.9521  2.4600  2.4406  1.8047  1.2190  1.2190  1.0238
  0.9388  0.9388  0.7748  0.7748  0.6517  0.6517  0.6110  0.6110  0.5991  0.5395
  0.5395  0.0526  0.3961  0.3778  0.3592  0.3367  0.1634  0.1665  0.1683  0.1705
  0.1918  0.2103  0.3106  0.2979  0.2836  0.2254  0.2709  0.2422  0.2422  0.2441
  0.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.33510773
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400159.25321396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.19213437
  PAW double counting   =     61758.96421196   -60137.25850743
  entropy T*S    EENTRO =         0.00127956
  eigenvalues    EBANDS =     -2510.50528900
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.73143991 eV

  energy without entropy =     -417.73271947  energy(sigma->0) =     -417.73186643


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




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


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

 eigenvalue-minimisations  : 10572
 total energy-change (2. order) :-0.3784746E-01  (-0.1931854E-04)
 number of electron     674.0000009 magnetization      -0.0235357
 augmentation part      200.1983805 magnetization      -0.0127325

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.184468 electrons x Angstroem
 Tr[quadrupol]    -14407.893359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000996 eV
 added-field ion interaction         -6.540161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11423E-01    rms(broyden)= 0.11423E-01
  rms(prec ) = 0.15477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3679
 20.7437  6.9395  2.9525  2.9525  2.5147  2.5147  1.9898  1.2627  1.2627  1.0359
  1.0359  0.8703  0.7851  0.7851  0.6796  0.6796  0.7483  0.6164  0.6164  0.5370
  0.5370  0.0587  0.4535  0.3957  0.3786  0.3514  0.1634  0.1665  0.1683  0.1706
  0.1914  0.3193  0.3072  0.2980  0.2088  0.2813  0.2707  0.2253  0.2561  0.2411
  0.2433  0.2433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.11106848
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400158.76845557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.15218774
  PAW double counting   =     61757.98323374   -60136.29050919
  entropy T*S    EENTRO =         0.00123012
  eigenvalues    EBANDS =     -2510.75087957
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.76928738 eV

  energy without entropy =     -417.77051750  energy(sigma->0) =     -417.76969742


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




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


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

 eigenvalue-minimisations  :  9929
 total energy-change (2. order) :-0.2525494E-01  (-0.1372942E-04)
 number of electron     674.0000009 magnetization       0.0008951
 augmentation part      200.1982819 magnetization       0.0159422

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.192257 electrons x Angstroem
 Tr[quadrupol]    -14407.894718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001081 eV
 added-field ion interaction         -6.816332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11369E-01    rms(broyden)= 0.11368E-01
  rms(prec ) = 0.16096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3657
 20.7253  7.4064  2.9470  2.9470  2.5135  2.5135  2.0817  1.3026  1.3026  1.0402
  1.0402  0.8977  0.8977  0.8167  0.8167  0.6441  0.6441  0.6377  0.6377  0.5469
  0.5469  0.5325  0.0630  0.4023  0.3834  0.3731  0.3447  0.1635  0.1664  0.1683
  0.1705  0.1914  0.2078  0.3112  0.2985  0.2933  0.2251  0.2754  0.2706  0.2411
  0.2434  0.2434  0.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.83481202
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400159.16783354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.12656640
  PAW double counting   =     61756.90035965   -60135.20514776
  entropy T*S    EENTRO =         0.00124839
  eigenvalues    EBANDS =     -2510.07738431
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.79454231 eV

  energy without entropy =     -417.79579070  energy(sigma->0) =     -417.79495844


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




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


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

 eigenvalue-minimisations  :  8668
 total energy-change (2. order) :-0.1193946E-01  (-0.6695265E-05)
 number of electron     674.0000009 magnetization       0.0038498
 augmentation part      200.1975967 magnetization       0.0104835

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.197492 electrons x Angstroem
 Tr[quadrupol]    -14407.901074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001141 eV
 added-field ion interaction         -7.001941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10620E-01    rms(broyden)= 0.10620E-01
  rms(prec ) = 0.15712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3706
 20.7316  8.0295  2.9487  2.9487  2.4806  2.4806  2.2011  1.4778  1.2958  1.2958
  1.0409  1.0409  0.8766  0.7686  0.6253  0.6253  0.7015  0.7015  0.6153  0.6153
  0.5633  0.5188  0.0674  0.4460  0.4091  0.3806  0.3586  0.3416  0.1634  0.1664
  0.1682  0.1704  0.1914  0.3128  0.2077  0.2982  0.2905  0.2251  0.2746  0.2706
  0.2406  0.2435  0.2435  0.2510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.64914298
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400159.74711509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11627950
  PAW double counting   =     61756.51617489   -60134.81700358
  entropy T*S    EENTRO =         0.00122117
  eigenvalues    EBANDS =     -2509.31801849
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.80648177 eV

  energy without entropy =     -417.80770294  energy(sigma->0) =     -417.80688883


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




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


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

 eigenvalue-minimisations  :  7925
 total energy-change (2. order) :-0.6431059E-02  (-0.3689238E-05)
 number of electron     674.0000009 magnetization      -0.0112439
 augmentation part      200.1974360 magnetization      -0.0074923

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.200935 electrons x Angstroem
 Tr[quadrupol]    -14407.910189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001181 eV
 added-field ion interaction         -7.123981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93222E-02    rms(broyden)= 0.93221E-02
  rms(prec ) = 0.13827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2326
 13.2562  8.2604  2.6375  2.6375  2.5342  2.5342  1.9527  1.2102  1.2102  1.0464
  1.0464  0.8001  0.7570  0.7570  0.6598  0.6598  0.6148  0.6148  0.5228  0.5228
  0.0677  0.3846  0.3846  0.3634  0.3634  0.1884  0.1636  0.1700  0.1679  0.1662
  0.3083  0.2984  0.2883  0.2249  0.2770  0.2708  0.2503  0.2430  0.2430  0.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.52706308
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400160.26919833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11153986
  PAW double counting   =     61756.33441800   -60134.63407928
  entropy T*S    EENTRO =         0.00126390
  eigenvalues    EBANDS =     -2508.67675691
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81291283 eV

  energy without entropy =     -417.81417673  energy(sigma->0) =     -417.81333413


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




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


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

 eigenvalue-minimisations  :  7996
 total energy-change (2. order) :-0.3301768E-02  (-0.3931796E-05)
 number of electron     674.0000009 magnetization      -0.0200130
 augmentation part      200.1977113 magnetization      -0.0145266

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.204924 electrons x Angstroem
 Tr[quadrupol]    -14407.982698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001229 eV
 added-field ion interaction         -6.654010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39410E-02    rms(broyden)= 0.39405E-02
  rms(prec ) = 0.55299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
 13.2792  9.2515  2.6390  2.6390  2.5306  2.5306  1.9688  1.2507  1.2507  1.2157
  0.7981  0.7981  0.9038  0.8205  0.6697  0.6697  0.6366  0.5748  0.5748  0.0552
  0.5078  0.5296  0.3900  0.3900  0.3605  0.3480  0.1883  0.1635  0.1698  0.1677
  0.1659  0.3094  0.2906  0.2869  0.2250  0.2731  0.2697  0.2497  0.2446  0.2427
  0.2427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.99698684
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400161.27927966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.10922923
  PAW double counting   =     61755.49489574   -60133.79293777
  entropy T*S    EENTRO =         0.00130853
  eigenvalues    EBANDS =     -2508.13925437
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81621460 eV

  energy without entropy =     -417.81752313  energy(sigma->0) =     -417.81665078


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




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


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

 eigenvalue-minimisations  :  7559
 total energy-change (2. order) :-0.1219174E-02  (-0.2836957E-05)
 number of electron     674.0000009 magnetization      -0.0193855
 augmentation part      200.1980973 magnetization      -0.0128802

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.206565 electrons x Angstroem
 Tr[quadrupol]    -14408.034706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001248 eV
 added-field ion interaction         -6.090980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24368E-02    rms(broyden)= 0.24363E-02
  rms(prec ) = 0.26083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2481
 13.3272  9.6007  2.6109  2.6109  2.5218  2.5218  1.9762  1.3803  1.3803  1.3102
  0.9406  0.9406  0.9693  0.7907  0.6393  0.6393  0.6299  0.6299  0.6423  0.0452
  0.5147  0.5147  0.3907  0.3907  0.3630  0.1882  0.1635  0.1696  0.1678  0.1659
  0.3464  0.3111  0.3111  0.2901  0.2251  0.2811  0.2722  0.2681  0.2498  0.2444
  0.2422  0.2422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.55999682
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400161.78197459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.10803087
  PAW double counting   =     61755.12691230   -60133.42589869
  entropy T*S    EENTRO =         0.00132911
  eigenvalues    EBANDS =     -2508.19866644
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81743378 eV

  energy without entropy =     -417.81876288  energy(sigma->0) =     -417.81787681


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




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


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

 eigenvalue-minimisations  :  7049
 total energy-change (2. order) :-0.8525693E-03  (-0.1872208E-05)
 number of electron     674.0000009 magnetization      -0.0081353
 augmentation part      200.1981367 magnetization      -0.0025532

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.208802 electrons x Angstroem
 Tr[quadrupol]    -14407.738740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001275 eV
 added-field ion interaction        -12.386796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14046E-02    rms(broyden)= 0.14042E-02
  rms(prec ) = 0.15195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2550
 13.5967  9.6202  2.7551  2.7551  2.4934  2.4934  2.0483  1.4966  1.4966  1.1353
  1.1353  1.0122  1.0122  0.7912  0.6902  0.6902  0.6165  0.6165  0.6051  0.6051
  0.0451  0.5054  0.5054  0.3900  0.3900  0.3637  0.3470  0.1871  0.1635  0.1697
  0.1677  0.1659  0.3094  0.2911  0.2985  0.2249  0.2728  0.2694  0.2559  0.2484
  0.2420  0.2420  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1341.26415376
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400162.34584746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.10759278
  PAW double counting   =     61754.98090135   -60133.28173211
  entropy T*S    EENTRO =         0.00131348
  eigenvalues    EBANDS =     -2501.33750500
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81828634 eV

  energy without entropy =     -417.81959982  energy(sigma->0) =     -417.81872417


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




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


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

 eigenvalue-minimisations  :  6852
 total energy-change (2. order) :-0.4094667E-03  (-0.1187039E-05)
 number of electron     674.0000009 magnetization       0.0049377
 augmentation part      200.1977586 magnetization       0.0074636

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.210926 electrons x Angstroem
 Tr[quadrupol]    -14407.595436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001302 eV
 added-field ion interaction        -15.659460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83446E-03    rms(broyden)= 0.83394E-03
  rms(prec ) = 0.94029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2510
 13.5821  9.7558  2.7769  2.7769  2.5405  2.5405  1.8966  1.8741  1.5652  1.0322
  1.0322  1.1084  1.1084  0.7932  0.7396  0.7396  0.6281  0.6281  0.6010  0.6010
  0.5444  0.0540  0.5086  0.4123  0.3925  0.3680  0.3548  0.3445  0.1883  0.1635
  0.1697  0.1658  0.1673  0.3083  0.2918  0.2945  0.2246  0.2730  0.2694  0.2524
  0.2487  0.2440  0.2421  0.2421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1337.99146365
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400162.84986897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.10820231
  PAW double counting   =     61754.90887360   -60133.20895292
  entropy T*S    EENTRO =         0.00131640
  eigenvalues    EBANDS =     -2497.56256673
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81869581 eV

  energy without entropy =     -417.82001221  energy(sigma->0) =     -417.81913461


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




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


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

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) :-0.3324760E-03  (-0.7028617E-06)
 number of electron     674.0000009 magnetization       0.0115472
 augmentation part      200.1973101 magnetization       0.0109297

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.212415 electrons x Angstroem
 Tr[quadrupol]    -14407.579893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001320 eV
 added-field ion interaction        -16.403745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81273E-03    rms(broyden)= 0.81223E-03
  rms(prec ) = 0.99979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
 10.3819  7.9920  2.2273  2.2273  2.4655  2.4655  2.1898  1.6474  1.3226  1.3226
  1.2564  0.8004  0.7510  0.7510  0.6220  0.6220  0.6419  0.5890  0.5890  0.5306
  0.5306  0.0607  0.3956  0.3660  0.3457  0.1783  0.1677  0.1636  0.1659  0.3053
  0.3053  0.2228  0.3046  0.2347  0.2411  0.2473  0.2493  0.2689  0.2689  0.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1337.24716023
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400163.38897557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.10953499
  PAW double counting   =     61754.92951504   -60133.22922882
  entropy T*S    EENTRO =         0.00130928
  eigenvalues    EBANDS =     -2496.28118029
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81902829 eV

  energy without entropy =     -417.82033757  energy(sigma->0) =     -417.81946471


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




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


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

 eigenvalue-minimisations  :  5642
 total energy-change (2. order) :-0.2739303E-03  (-0.5181343E-06)
 number of electron     674.0000009 magnetization       0.0092002
 augmentation part      200.1970884 magnetization       0.0067305

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.213284 electrons x Angstroem
 Tr[quadrupol]    -14407.619352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001331 eV
 added-field ion interaction        -15.834515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75451E-03    rms(broyden)= 0.75400E-03
  rms(prec ) = 0.83134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1668
 10.5050  7.9699  2.2068  2.2068  2.6946  2.4325  2.3007  1.7542  1.3224  1.3224
  1.3818  0.7880  0.7880  0.6398  0.6398  0.7279  0.6073  0.6073  0.6067  0.5689
  0.5689  0.0541  0.4826  0.3948  0.3687  0.1802  0.1676  0.1659  0.1635  0.3460
  0.2088  0.3057  0.3057  0.2998  0.2266  0.2698  0.2729  0.2411  0.2513  0.2481
  0.2465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1337.81637947
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400163.71630175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11041254
  PAW double counting   =     61754.88866783   -60133.18768358
  entropy T*S    EENTRO =         0.00131094
  eigenvalues    EBANDS =     -2496.52492452
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81930222 eV

  energy without entropy =     -417.82061316  energy(sigma->0) =     -417.81973920


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




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


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

 eigenvalue-minimisations  :  3964
 total energy-change (2. order) :-0.1334575E-03  (-0.1708226E-06)
 number of electron     674.0000009 magnetization       0.0085697
 augmentation part      200.1971200 magnetization       0.0065458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.213752 electrons x Angstroem
 Tr[quadrupol]    -14407.659838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001337 eV
 added-field ion interaction        -15.231501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80069E-03    rms(broyden)= 0.80023E-03
  rms(prec ) = 0.10558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1664
 10.4999  8.0951  2.1952  2.1952  2.8569  2.4627  2.2060  1.8254  1.5820  1.3265
  1.3265  0.8289  0.8289  0.7615  0.7615  0.6344  0.6344  0.6117  0.6117  0.5880
  0.5544  0.5329  0.0548  0.3957  0.3662  0.3640  0.3495  0.1775  0.1636  0.1676
  0.1660  0.2051  0.3063  0.3003  0.3003  0.2252  0.2697  0.2728  0.2407  0.2506
  0.2449  0.2478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1338.41938765
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400163.96084540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11079107
  PAW double counting   =     61754.83931465   -60133.13883851
  entropy T*S    EENTRO =         0.00131806
  eigenvalues    EBANDS =     -2496.88340004
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81943568 eV

  energy without entropy =     -417.82075373  energy(sigma->0) =     -417.81987503


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




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


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

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.8182448E-04  (-0.8353529E-07)
 number of electron     674.0000009 magnetization       0.0041644
 augmentation part      200.1971524 magnetization       0.0022372

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000     -0.213859 electrons x Angstroem
 Tr[quadrupol]    -14407.693420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001338 eV
 added-field ion interaction        -14.601045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47314E-03    rms(broyden)= 0.47236E-03
  rms(prec ) = 0.53031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1758
 10.5111  8.1971  3.4036  2.2336  2.2336  2.4023  2.1164  2.1164  1.6886  1.2641
  1.2641  1.0624  0.7623  0.7623  0.7308  0.7308  0.6398  0.6398  0.6279  0.6279
  0.5694  0.5694  0.0561  0.4094  0.4094  0.3679  0.3515  0.1772  0.1636  0.1678
  0.1659  0.2048  0.3165  0.3064  0.2961  0.2212  0.2802  0.2335  0.2727  0.2674
  0.2507  0.2466  0.2429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.04984198
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.06292927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11097506
  PAW double counting   =     61754.87042445   -60133.17041290
  entropy T*S    EENTRO =         0.00131199
  eigenvalues    EBANDS =     -2497.41156568
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81951750 eV

  energy without entropy =     -417.82082949  energy(sigma->0) =     -417.81995483


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




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


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

 eigenvalue-minimisations  :  4025
 total energy-change (2. order) :-0.7860847E-04  (-0.9525662E-07)
 number of electron     674.0000009 magnetization       0.0014049
 augmentation part      200.1972628 magnetization       0.0004162

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000     -0.214070 electrons x Angstroem
 Tr[quadrupol]    -14407.729240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001341 eV
 added-field ion interaction        -13.976752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24434E-03    rms(broyden)= 0.24285E-03
  rms(prec ) = 0.27348E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1869
 10.8590  8.1291  3.4746  2.3110  2.3110  2.5875  2.2330  2.2330  1.7544  1.2709
  1.2709  1.1567  0.8011  0.8011  0.7506  0.7506  0.6153  0.6153  0.6687  0.6039
  0.6039  0.5762  0.5272  0.0525  0.4130  0.3831  0.3668  0.3488  0.1748  0.1637
  0.1660  0.1675  0.1937  0.2075  0.3095  0.3062  0.3010  0.2290  0.2701  0.2729
  0.2418  0.2544  0.2508  0.2470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.67413290
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.20594628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11110987
  PAW double counting   =     61754.85261159   -60133.15308913
  entropy T*S    EENTRO =         0.00131505
  eigenvalues    EBANDS =     -2497.89256696
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81959611 eV

  energy without entropy =     -417.82091116  energy(sigma->0) =     -417.82003446


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




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


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

 eigenvalue-minimisations  :  3698
 total energy-change (2. order) :-0.4476574E-04  (-0.6951716E-07)
 number of electron     674.0000009 magnetization       0.0003025
 augmentation part      200.1973220 magnetization      -0.0000810

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.214055 electrons x Angstroem
 Tr[quadrupol]    -14407.762599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001340 eV
 added-field ion interaction        -13.337069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15262E-03    rms(broyden)= 0.15025E-03
  rms(prec ) = 0.18151E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1265
 10.7541  5.5750  3.7830  2.5742  2.0263  2.0263  1.8155  1.6762  1.4596  1.2185
  0.8752  0.8752  0.7717  0.7717  0.6757  0.5846  0.5846  0.6387  0.0483  0.5514
  0.4940  0.4940  0.4124  0.3880  0.3454  0.3376  0.1630  0.1652  0.1831  0.1972
  0.2133  0.3003  0.3025  0.2290  0.2724  0.2724  0.2431  0.2576  0.2549  0.2476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.31381562
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.27194166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11111299
  PAW double counting   =     61754.84108808   -60133.14164532
  entropy T*S    EENTRO =         0.00131295
  eigenvalues    EBANDS =     -2498.46622037
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81964087 eV

  energy without entropy =     -417.82095382  energy(sigma->0) =     -417.82007852


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




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


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

 eigenvalue-minimisations  :  3095
 total energy-change (2. order) :-0.1461837E-04  (-0.3733594E-07)
 number of electron     674.0000009 magnetization       0.0000937
 augmentation part      200.1973076 magnetization      -0.0000152

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.214226 electrons x Angstroem
 Tr[quadrupol]    -14407.765510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001343 eV
 added-field ion interaction        -13.347719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11134E-03    rms(broyden)= 0.10807E-03
  rms(prec ) = 0.13695E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1332
 10.7589  5.5790  4.2782  2.5619  2.0198  2.0198  1.9456  1.6784  1.4911  1.2741
  1.0141  0.8340  0.8340  0.7366  0.7366  0.6673  0.5887  0.5887  0.6123  0.0480
  0.5225  0.4785  0.4658  0.4094  0.3686  0.3453  0.1631  0.1653  0.1826  0.1972
  0.2126  0.3105  0.2982  0.2982  0.2293  0.2725  0.2725  0.2433  0.2558  0.2556
  0.2475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.30316415
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.37590071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11129590
  PAW double counting   =     61754.82446534   -60133.12482076
  entropy T*S    EENTRO =         0.00131480
  eigenvalues    EBANDS =     -2498.35201106
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81965549 eV

  energy without entropy =     -417.82097029  energy(sigma->0) =     -417.82009376


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




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


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

 eigenvalue-minimisations  :  3109
 total energy-change (2. order) :-0.1536886E-04  (-0.4031668E-07)
 number of electron     674.0000009 magnetization       0.0000559
 augmentation part      200.1972897 magnetization      -0.0000157

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.214309 electrons x Angstroem
 Tr[quadrupol]    -14407.768064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001344 eV
 added-field ion interaction        -13.352935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11873E-03    rms(broyden)= 0.11567E-03
  rms(prec ) = 0.14143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1395
 10.7946  5.6344  4.5225  2.4508  2.1725  2.1725  1.9474  1.6453  1.6453  1.4104
  1.1554  0.8519  0.8519  0.7237  0.7237  0.7217  0.6473  0.5734  0.5734  0.0512
  0.5571  0.4854  0.4854  0.4075  0.3733  0.3573  0.3455  0.1631  0.1653  0.1801
  0.1962  0.2098  0.3089  0.2998  0.2290  0.2838  0.2718  0.2718  0.2416  0.2544
  0.2564  0.2475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.29794684
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.47191662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11142952
  PAW double counting   =     61754.80777612   -60133.10793446
  entropy T*S    EENTRO =         0.00131514
  eigenvalues    EBANDS =     -2498.25112425
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81967086 eV

  energy without entropy =     -417.82098600  energy(sigma->0) =     -417.82010924


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




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


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

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7757080E-05  (-0.2249249E-07)
 number of electron     674.0000009 magnetization       0.0000559
 augmentation part      200.1972897 magnetization      -0.0000157

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.214303 electrons x Angstroem
 Tr[quadrupol]    -14407.802585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001344 eV
 added-field ion interaction        -12.713129 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1340.93775308
  Ewald energy   TEWEN  =    350226.84220354
  -Hartree energ DENC   =   -400164.55420143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.11155946
  PAW double counting   =     61754.79258064   -60133.09263854
  entropy T*S    EENTRO =         0.00131504
  eigenvalues    EBANDS =     -2498.80888372
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.81967862 eV

  energy without entropy =     -417.82099366  energy(sigma->0) =     -417.82011697


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




 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 -73.7885       2 -73.7820       3 -73.7932       4 -73.7735       5 -73.7966
       6 -73.7663       7 -73.7849       8 -73.7940       9 -73.7625      10 -73.7819
      11 -73.7769      12 -73.7793      13 -73.7682      14 -73.7676      15 -73.7858
      16 -73.7795      17 -74.2977      18 -74.3001      19 -74.3071      20 -74.2942
      21 -74.2912      22 -74.2992      23 -74.2980      24 -74.2851      25 -74.3046
      26 -74.3097      27 -74.2916      28 -74.2795      29 -74.3088      30 -74.2978
      31 -74.2737      32 -74.3065      33 -74.3159      34 -74.2778      35 -74.3235
      36 -74.2971      37 -74.2807      38 -74.2946      39 -74.2931      40 -74.2881
      41 -74.3035      42 -74.3104      43 -74.3148      44 -74.2932      45 -74.2951
      46 -74.2993      47 -74.3003      48 -74.2854      49 -73.9606      50 -73.7496
      51 -73.9472      52 -73.7649      53 -73.7950      54 -73.8067      55 -73.7930
      56 -73.8107      57 -73.7593      58 -73.7820      59 -73.7962      60 -73.8001
      61 -73.8183      62 -73.7871      63 -73.8235      64 -73.8102      65 -40.7017
      66 -40.7472      67 -39.9570      68 -40.2380      69 -77.4182      70 -76.7985
      71 -76.7323      72 -76.7279      73 -94.9512
 
 
 
 E-fermi :  -0.1376     XC(G=0):  -5.1721     alpha+bet : -5.4027

 Fermi energy:        -0.1375662034

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5822      1.00000
      2     -21.9256      1.00000
      3     -21.2136      1.00000
      4     -21.1458      1.00000
      5     -10.5832      1.00000
      6      -9.7224      1.00000
      7      -9.5357      1.00000
      8      -9.0580      1.00000
      9      -8.3725      1.00000
     10      -7.8927      1.00000
     11      -7.8864      1.00000
     12      -7.8818      1.00000
     13      -7.8799      1.00000
     14      -7.8761      1.00000
     15      -7.8723      1.00000
     16      -7.2984      1.00000
     17      -7.2313      1.00000
     18      -7.2017      1.00000
     19      -6.9559      1.00000
     20      -6.9532      1.00000
     21      -6.9506      1.00000
     22      -6.8190      1.00000
     23      -6.8139      1.00000
     24      -6.8118      1.00000
     25      -6.8082      1.00000
     26      -6.8063      1.00000
     27      -6.8024      1.00000
     28      -6.7947      1.00000
     29      -6.7930      1.00000
     30      -6.7907      1.00000
     31      -6.7653      1.00000
     32      -6.7542      1.00000
     33      -6.4903      1.00000
     34      -6.3502      1.00000
     35      -6.3462      1.00000
     36      -6.3401      1.00000
     37      -6.0662      1.00000
     38      -6.0601      1.00000
     39      -6.0548      1.00000
     40      -6.0507      1.00000
     41      -6.0493      1.00000
     42      -6.0436      1.00000
     43      -6.0435      1.00000
     44      -6.0426      1.00000
     45      -6.0365      1.00000
     46      -6.0336      1.00000
     47      -6.0325      1.00000
     48      -6.0306      1.00000
     49      -6.0266      1.00000
     50      -6.0252      1.00000
     51      -6.0228      1.00000
     52      -5.9551      1.00000
     53      -5.9511      1.00000
     54      -5.9491      1.00000
     55      -5.8904      1.00000
     56      -5.8848      1.00000
     57      -5.8784      1.00000
     58      -5.8727      1.00000
     59      -5.8721      1.00000
     60      -5.8676      1.00000
     61      -5.7170      1.00000
     62      -5.7089      1.00000
     63      -5.6962      1.00000
     64      -5.6917      1.00000
     65      -5.6892      1.00000
     66      -5.6851      1.00000
     67      -5.5708      1.00000
     68      -5.5646      1.00000
     69      -5.5591      1.00000
     70      -5.5546      1.00000
     71      -5.5520      1.00000
     72      -5.5495      1.00000
     73      -5.4213      1.00000
     74      -5.2289      1.00000
     75      -5.2142      1.00000
     76      -5.2130      1.00000
     77      -5.2087      1.00000
     78      -5.2077      1.00000
     79      -5.2014      1.00000
     80      -5.1445      1.00000
     81      -5.1223      1.00000
     82      -5.1190      1.00000
     83      -5.0905      1.00000
     84      -5.0519      1.00000
     85      -5.0491      1.00000
     86      -5.0472      1.00000
     87      -5.0417      1.00000
     88      -5.0185      1.00000
     89      -5.0153      1.00000
     90      -5.0145      1.00000
     91      -5.0082      1.00000
     92      -5.0063      1.00000
     93      -5.0018      1.00000
     94      -4.9969      1.00000
     95      -4.7866      1.00000
     96      -4.6405      1.00000
     97      -4.6084      1.00000
     98      -4.6050      1.00000
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     22      -6.9610      1.00000
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     33      -6.4986      1.00000
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 k-point     5 :      -0.3333    0.3333    0.0000
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     27      -6.5851      1.00000
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     50      -6.0323      1.00000
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     59      -5.8456      1.00000
     60      -5.8424      1.00000
     61      -5.8402      1.00000
     62      -5.8356      1.00000
     63      -5.5706      1.00000
     64      -5.5522      1.00000
     65      -5.5498      1.00000
     66      -5.5468      1.00000
     67      -5.5446      1.00000
     68      -5.5429      1.00000
     69      -5.5406      1.00000
     70      -5.5356      1.00000
     71      -5.5275      1.00000
     72      -5.5087      1.00000
     73      -5.4975      1.00000
     74      -5.4914      1.00000
     75      -5.4155      1.00000
     76      -5.4085      1.00000
     77      -5.4028      1.00000
     78      -5.3882      1.00000
     79      -5.3817      1.00000
     80      -5.3774      1.00000
     81      -5.3707      1.00000
     82      -5.2823      1.00000
     83      -5.2740      1.00000
     84      -5.2542      1.00000
     85      -5.0859      1.00000
     86      -5.0485      1.00000
     87      -5.0382      1.00000
     88      -4.9519      1.00000
     89      -4.9352      1.00000
     90      -4.9257      1.00000
     91      -4.9239      1.00000
     92      -4.9184      1.00000
     93      -4.9144      1.00000
     94      -4.9038      1.00000
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     96      -4.8924      1.00000
     97      -4.8872      1.00000
     98      -4.8755      1.00000
     99      -4.7908      1.00000
    100      -4.7708      1.00000
    101      -4.7698      1.00000
    102      -4.7351      1.00000
    103      -4.6530      1.00000
    104      -4.5984      1.00000
    105      -4.5875      1.00000
    106      -4.5772      1.00000
    107      -4.5698      1.00000
    108      -4.5598      1.00000
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    110      -4.5257      1.00000
    111      -4.4245      1.00000
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    114      -4.3333      1.00000
    115      -4.3093      1.00000
    116      -4.2868      1.00000
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    118      -4.2076      1.00000
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    120      -4.1981      1.00000
    121      -4.1950      1.00000
    122      -4.1905      1.00000
    123      -4.1888      1.00000
    124      -4.1836      1.00000
    125      -4.1809      1.00000
    126      -4.1769      1.00000
    127      -4.1702      1.00000
    128      -4.1600      1.00000
    129      -4.1075      1.00000
    130      -4.0318      1.00000
    131      -3.9225      1.00000
    132      -3.9083      1.00000
    133      -3.9023      1.00000
    134      -3.8796      1.00000
    135      -3.8749      1.00000
    136      -3.8697      1.00000
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    138      -3.8436      1.00000
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    140      -3.8086      1.00000
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    153      -3.6110      1.00000
    154      -3.5999      1.00000
    155      -3.5872      1.00000
    156      -3.5725      1.00000
    157      -3.5621      1.00000
    158      -3.5587      1.00000
    159      -3.5362      1.00000
    160      -3.5344      1.00000
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    162      -3.5059      1.00000
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    232      -2.1047      1.00000
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    234      -2.0976      1.00000
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    238      -2.0521      1.00000
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    240      -1.9862      1.00000
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    246      -1.9346      1.00000
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    264      -1.4689      1.00000
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    268      -1.3403      1.00000
    269      -1.3315      1.00000
    270      -1.3253      1.00000
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    272      -1.3149      1.00000
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    276      -1.2044      1.00000
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    288      -0.9702      1.00000
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    290      -0.9592      1.00000
    291      -0.9537      1.00000
    292      -0.9498      1.00000
    293      -0.9457      1.00000
    294      -0.9399      1.00000
    295      -0.9370      1.00000
    296      -0.9271      1.00000
    297      -0.9169      1.00000
    298      -0.9093      1.00000
    299      -0.9004      1.00000
    300      -0.8951      1.00000
    301      -0.8568      1.00000
    302      -0.8317      1.00000
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    304      -0.7404      1.00000
    305      -0.6693      1.00000
    306      -0.6598      1.00000
    307      -0.6546      1.00000
    308      -0.6440      1.00000
    309      -0.6377      1.00000
    310      -0.6078      1.00000
    311      -0.5491      1.00000
    312      -0.5427      1.00000
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    316      -0.4679      1.00000
    317      -0.4628      1.00000
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    319      -0.4472      1.00000
    320      -0.4359      1.00000
    321      -0.4314      1.00000
    322      -0.4088      1.00000
    323      -0.3777      1.00000
    324      -0.3728      1.00000
    325      -0.3692      1.00000
    326      -0.3644      1.00000
    327      -0.3589      1.00000
    328      -0.3412      1.00000
    329      -0.3280      1.00000
    330      -0.3200      1.00000
    331      -0.3131      1.00000
    332      -0.3084      1.00001
    333      -0.3042      1.00001
    334      -0.3016      1.00002
    335      -0.2999      1.00002
    336      -0.2967      1.00003
    337      -0.2923      1.00005
    338      -0.2852      1.00012
    339      -0.2755      1.00034
    340      -0.2704      1.00056
    341      -0.2570      1.00188
    342      -0.2465      1.00430
    343      -0.1663      0.90854
    344      -0.0281     -0.00413
    345      -0.0258     -0.00349
    346      -0.0175     -0.00178
    347      -0.0130     -0.00120
    348      -0.0101     -0.00093
    349       0.0074     -0.00016
    350       0.0298     -0.00001
    351       0.0374     -0.00000
    352       0.0462     -0.00000
    353       0.3100     -0.00000
    354       0.3147     -0.00000
    355       0.3273     -0.00000
    356       0.3323     -0.00000
    357       0.3346     -0.00000
    358       0.3395     -0.00000
    359       0.5382     -0.00000
    360       0.5459     -0.00000
    361       0.5528     -0.00000
    362       0.5607     -0.00000
    363       0.5639     -0.00000
    364       0.5655     -0.00000
    365       0.6500     -0.00000
    366       0.6875     -0.00000
    367       0.7173     -0.00000
    368       0.8590     -0.00000
    369       1.0648     -0.00000
    370       1.0757     -0.00000
    371       1.1945      0.00000
    372       1.5635      0.00000
    373       1.5836      0.00000
    374       1.5909      0.00000
    375       1.5938      0.00000
    376       1.6531      0.00000
    377       1.7139      0.00000
    378       2.5728      0.00000
    379       2.6123      0.00000
    380       2.6560      0.00000
    381       2.7326      0.00000
    382       2.7767      0.00000
    383       2.8830      0.00000
    384       3.1671      0.00000
    385       3.1719      0.00000
    386       3.1749      0.00000
    387       3.6362      0.00000
    388       3.6465      0.00000
    389       3.6512      0.00000
    390       3.8024      0.00000
    391       3.8466      0.00000
    392       3.8534      0.00000
    393       3.8755      0.00000
    394       3.8997      0.00000
    395       3.9893      0.00000
    396       4.1007      0.00000
    397       4.1107      0.00000
    398       4.1231      0.00000
    399       4.5088      0.00000
    400       4.5154      0.00000
    401       4.5213      0.00000
    402       4.7681      0.00000
    403       4.7951      0.00000
    404       4.8186      0.00000
    405       4.8216      0.00000
    406       4.9382      0.00000
    407       5.0339      0.00000
    408       5.2313      0.00000
    409       5.3149      0.00000
    410       5.4169      0.00000
    411       5.4941      0.00000
    412       5.5859      0.00000
    413       5.6784      0.00000
    414       5.7548      0.00000
    415       5.8226      0.00000
    416       5.8538      0.00000
    417       5.9210      0.00000
    418       5.9444      0.00000
    419       5.9618      0.00000
    420       6.0387      0.00000
    421       6.0539      0.00000
    422       6.0771      0.00000
    423       6.1127      0.00000
    424       6.1634      0.00000
    425       6.1981      0.00000
    426       6.3206      0.00000
    427       6.3522      0.00000
    428       6.4065      0.00000
    429       6.4875      0.00000
    430       6.5081      0.00000
    431       6.5483      0.00000
    432       6.5729      0.00000
    433       6.5907      0.00000
    434       6.6119      0.00000
    435       6.6730      0.00000
    436       6.6985      0.00000
    437       6.7172      0.00000
    438       6.7713      0.00000
    439       6.9033      0.00000
    440       6.9911      0.00000
    441       7.0436      0.00000
    442       7.1300      0.00000
    443       7.2210      0.00000
    444       7.2938      0.00000
    445       7.3379      0.00000
    446       7.3668      0.00000
    447       7.4136      0.00000
    448       7.4875      0.00000
 Fermi energy:        -0.1375662034

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5822      1.00000
      2     -21.9256      1.00000
      3     -21.2136      1.00000
      4     -21.1458      1.00000
      5     -10.5832      1.00000
      6      -9.7224      1.00000
      7      -9.5357      1.00000
      8      -9.0580      1.00000
      9      -8.3725      1.00000
     10      -7.8927      1.00000
     11      -7.8864      1.00000
     12      -7.8818      1.00000
     13      -7.8799      1.00000
     14      -7.8761      1.00000
     15      -7.8723      1.00000
     16      -7.2984      1.00000
     17      -7.2313      1.00000
     18      -7.2017      1.00000
     19      -6.9559      1.00000
     20      -6.9532      1.00000
     21      -6.9506      1.00000
     22      -6.8190      1.00000
     23      -6.8139      1.00000
     24      -6.8118      1.00000
     25      -6.8082      1.00000
     26      -6.8063      1.00000
     27      -6.8023      1.00000
     28      -6.7947      1.00000
     29      -6.7930      1.00000
     30      -6.7907      1.00000
     31      -6.7653      1.00000
     32      -6.7542      1.00000
     33      -6.4903      1.00000
     34      -6.3502      1.00000
     35      -6.3462      1.00000
     36      -6.3401      1.00000
     37      -6.0662      1.00000
     38      -6.0601      1.00000
     39      -6.0548      1.00000
     40      -6.0507      1.00000
     41      -6.0493      1.00000
     42      -6.0436      1.00000
     43      -6.0435      1.00000
     44      -6.0426      1.00000
     45      -6.0365      1.00000
     46      -6.0336      1.00000
     47      -6.0325      1.00000
     48      -6.0306      1.00000
     49      -6.0266      1.00000
     50      -6.0252      1.00000
     51      -6.0228      1.00000
     52      -5.9551      1.00000
     53      -5.9511      1.00000
     54      -5.9491      1.00000
     55      -5.8904      1.00000
     56      -5.8848      1.00000
     57      -5.8784      1.00000
     58      -5.8727      1.00000
     59      -5.8721      1.00000
     60      -5.8676      1.00000
     61      -5.7170      1.00000
     62      -5.7089      1.00000
     63      -5.6962      1.00000
     64      -5.6917      1.00000
     65      -5.6892      1.00000
     66      -5.6851      1.00000
     67      -5.5708      1.00000
     68      -5.5646      1.00000
     69      -5.5591      1.00000
     70      -5.5546      1.00000
     71      -5.5520      1.00000
     72      -5.5495      1.00000
     73      -5.4213      1.00000
     74      -5.2289      1.00000
     75      -5.2141      1.00000
     76      -5.2130      1.00000
     77      -5.2087      1.00000
     78      -5.2077      1.00000
     79      -5.2014      1.00000
     80      -5.1445      1.00000
     81      -5.1223      1.00000
     82      -5.1190      1.00000
     83      -5.0905      1.00000
     84      -5.0519      1.00000
     85      -5.0491      1.00000
     86      -5.0472      1.00000
     87      -5.0417      1.00000
     88      -5.0185      1.00000
     89      -5.0153      1.00000
     90      -5.0145      1.00000
     91      -5.0082      1.00000
     92      -5.0063      1.00000
     93      -5.0018      1.00000
     94      -4.9969      1.00000
     95      -4.7866      1.00000
     96      -4.6405      1.00000
     97      -4.6084      1.00000
     98      -4.6050      1.00000
     99      -4.6023      1.00000
    100      -4.5898      1.00000
    101      -4.5816      1.00000
    102      -4.5584      1.00000
    103      -4.5513      1.00000
    104      -4.5499      1.00000
    105      -4.5481      1.00000
    106      -4.5433      1.00000
    107      -4.5370      1.00000
    108      -4.5345      1.00000
    109      -4.5326      1.00000
    110      -4.5325      1.00000
    111      -4.5248      1.00000
    112      -4.5170      1.00000
    113      -4.4803      1.00000
    114      -4.4156      1.00000
    115      -4.4081      1.00000
    116      -4.4061      1.00000
    117      -4.3991      1.00000
    118      -4.3983      1.00000
    119      -4.3443      1.00000
    120      -4.2672      1.00000
    121      -4.1340      1.00000
    122      -4.1285      1.00000
    123      -4.1216      1.00000
    124      -4.1182      1.00000
    125      -4.1124      1.00000
    126      -4.1080      1.00000
    127      -4.1025      1.00000
    128      -4.0989      1.00000
    129      -4.0638      1.00000
    130      -4.0420      1.00000
    131      -4.0372      1.00000
    132      -4.0340      1.00000
    133      -4.0174      1.00000
    134      -3.9933      1.00000
    135      -3.9696      1.00000
    136      -3.9619      1.00000
    137      -3.9541      1.00000
    138      -3.9487      1.00000
    139      -3.9458      1.00000
    140      -3.8900      1.00000
    141      -3.8334      1.00000
    142      -3.8253      1.00000
    143      -3.8178      1.00000
    144      -3.8152      1.00000
    145      -3.8118      1.00000
    146      -3.7963      1.00000
    147      -3.7906      1.00000
    148      -3.7887      1.00000
    149      -3.7818      1.00000
    150      -3.6791      1.00000
    151      -3.6772      1.00000
    152      -3.5925      1.00000
    153      -3.5857      1.00000
    154      -3.5841      1.00000
    155      -3.5815      1.00000
    156      -3.5701      1.00000
    157      -3.5628      1.00000
    158      -3.4841      1.00000
    159      -3.4761      1.00000
    160      -3.4715      1.00000
    161      -3.4008      1.00000
    162      -3.3477      1.00000
    163      -3.3364      1.00000
    164      -3.3318      1.00000
    165      -3.3300      1.00000
    166      -3.3268      1.00000
    167      -3.3160      1.00000
    168      -3.2598      1.00000
    169      -3.2499      1.00000
    170      -3.2329      1.00000
    171      -3.2315      1.00000
    172      -3.2244      1.00000
    173      -3.2179      1.00000
    174      -3.2152      1.00000
    175      -3.2038      1.00000
    176      -3.1784      1.00000
    177      -3.1612      1.00000
    178      -3.1543      1.00000
    179      -3.1438      1.00000
    180      -3.1388      1.00000
    181      -3.1356      1.00000
    182      -3.1338      1.00000
    183      -3.1323      1.00000
    184      -3.1295      1.00000
    185      -3.1271      1.00000
    186      -3.1254      1.00000
    187      -3.1238      1.00000
    188      -3.1174      1.00000
    189      -3.1089      1.00000
    190      -3.1040      1.00000
    191      -3.1015      1.00000
    192      -3.0988      1.00000
    193      -3.0911      1.00000
    194      -3.0856      1.00000
    195      -3.0827      1.00000
    196      -3.0041      1.00000
    197      -3.0002      1.00000
    198      -2.9967      1.00000
    199      -2.9903      1.00000
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     11      -8.1851      1.00000
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     15      -7.2953      1.00000
     16      -7.2554      1.00000
     17      -7.1701      1.00000
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     20      -6.9651      1.00000
     21      -6.9617      1.00000
     22      -6.9588      1.00000
     23      -6.7821      1.00000
     24      -6.7809      1.00000
     25      -6.7676      1.00000
     26      -6.7543      1.00000
     27      -6.7266      1.00000
     28      -6.6279      1.00000
     29      -6.6205      1.00000
     30      -6.5916      1.00000
     31      -6.5580      1.00000
     32      -6.5543      1.00000
     33      -6.5012      1.00000
     34      -6.4645      1.00000
     35      -6.4520      1.00000
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     37      -6.3438      1.00000
     38      -6.3420      1.00000
     39      -6.3348      1.00000
     40      -6.2362      1.00000
     41      -6.2242      1.00000
     42      -6.2172      1.00000
     43      -6.1941      1.00000
     44      -6.1889      1.00000
     45      -6.0913      1.00000
     46      -6.0863      1.00000
     47      -6.0746      1.00000
     48      -6.0414      1.00000
     49      -5.9850      1.00000
     50      -5.9827      1.00000
     51      -5.9159      1.00000
     52      -5.9061      1.00000
     53      -5.8903      1.00000
     54      -5.8857      1.00000
     55      -5.8739      1.00000
     56      -5.8708      1.00000
     57      -5.8520      1.00000
     58      -5.8446      1.00000
     59      -5.8243      1.00000
     60      -5.8224      1.00000
     61      -5.8167      1.00000
     62      -5.8138      1.00000
     63      -5.8044      1.00000
     64      -5.8000      1.00000
     65      -5.7395      1.00000
     66      -5.7345      1.00000
     67      -5.6593      1.00000
     68      -5.6510      1.00000
     69      -5.6009      1.00000
     70      -5.5847      1.00000
     71      -5.5592      1.00000
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     84      -5.0899      1.00000
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     88      -4.9696      1.00000
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 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
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     11      -8.1864      1.00000
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     13      -7.4970      1.00000
     14      -7.3025      1.00000
     15      -7.2964      1.00000
     16      -7.2566      1.00000
     17      -7.1675      1.00000
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     19      -6.9745      1.00000
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     23      -6.7880      1.00000
     24      -6.7798      1.00000
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    162      -3.5059      1.00000
    163      -3.4778      1.00000
    164      -3.4688      1.00000
    165      -3.4466      1.00000
    166      -3.4203      1.00000
    167      -3.4107      1.00000
    168      -3.4001      1.00000
    169      -3.3717      1.00000
    170      -3.3429      1.00000
    171      -3.3367      1.00000
    172      -3.3293      1.00000
    173      -3.3217      1.00000
    174      -3.3183      1.00000
    175      -3.3138      1.00000
    176      -3.3092      1.00000
    177      -3.3031      1.00000
    178      -3.2889      1.00000
    179      -3.2823      1.00000
    180      -3.2783      1.00000
    181      -3.2693      1.00000
    182      -3.2408      1.00000
    183      -3.2357      1.00000
    184      -3.2250      1.00000
    185      -3.1943      1.00000
    186      -3.1875      1.00000
    187      -3.1760      1.00000
    188      -3.1589      1.00000
    189      -3.1532      1.00000
    190      -3.1412      1.00000
    191      -3.1105      1.00000
    192      -3.0857      1.00000
    193      -3.0367      1.00000
    194      -3.0141      1.00000
    195      -3.0108      1.00000
    196      -3.0057      1.00000
    197      -2.9960      1.00000
    198      -2.8999      1.00000
    199      -2.8946      1.00000
    200      -2.8892      1.00000
    201      -2.8835      1.00000
    202      -2.8763      1.00000
    203      -2.8578      1.00000
    204      -2.8293      1.00000
    205      -2.8201      1.00000
    206      -2.7840      1.00000
    207      -2.7466      1.00000
    208      -2.7154      1.00000
    209      -2.7116      1.00000
    210      -2.7049      1.00000
    211      -2.6178      1.00000
    212      -2.5995      1.00000
    213      -2.5904      1.00000
    214      -2.3480      1.00000
    215      -2.3371      1.00000
    216      -2.3270      1.00000
    217      -2.2727      1.00000
    218      -2.2633      1.00000
    219      -2.2555      1.00000
    220      -2.2519      1.00000
    221      -2.2494      1.00000
    222      -2.2408      1.00000
    223      -2.2257      1.00000
    224      -2.2143      1.00000
    225      -2.2074      1.00000
    226      -2.1754      1.00000
    227      -2.1638      1.00000
    228      -2.1490      1.00000
    229      -2.1374      1.00000
    230      -2.1239      1.00000
    231      -2.1118      1.00000
    232      -2.1047      1.00000
    233      -2.0992      1.00000
    234      -2.0976      1.00000
    235      -2.0889      1.00000
    236      -2.0780      1.00000
    237      -2.0662      1.00000
    238      -2.0521      1.00000
    239      -1.9968      1.00000
    240      -1.9862      1.00000
    241      -1.9784      1.00000
    242      -1.9716      1.00000
    243      -1.9671      1.00000
    244      -1.9586      1.00000
    245      -1.9426      1.00000
    246      -1.9346      1.00000
    247      -1.8679      1.00000
    248      -1.8505      1.00000
    249      -1.8407      1.00000
    250      -1.8369      1.00000
    251      -1.8293      1.00000
    252      -1.8244      1.00000
    253      -1.8109      1.00000
    254      -1.8012      1.00000
    255      -1.7976      1.00000
    256      -1.7837      1.00000
    257      -1.7754      1.00000
    258      -1.7524      1.00000
    259      -1.7317      1.00000
    260      -1.7231      1.00000
    261      -1.7192      1.00000
    262      -1.5177      1.00000
    263      -1.4916      1.00000
    264      -1.4689      1.00000
    265      -1.3962      1.00000
    266      -1.3899      1.00000
    267      -1.3847      1.00000
    268      -1.3403      1.00000
    269      -1.3315      1.00000
    270      -1.3253      1.00000
    271      -1.3221      1.00000
    272      -1.3149      1.00000
    273      -1.3001      1.00000
    274      -1.2333      1.00000
    275      -1.2265      1.00000
    276      -1.2044      1.00000
    277      -1.1304      1.00000
    278      -1.1216      1.00000
    279      -1.1205      1.00000
    280      -1.1133      1.00000
    281      -1.1097      1.00000
    282      -1.1066      1.00000
    283      -1.0942      1.00000
    284      -1.0800      1.00000
    285      -1.0647      1.00000
    286      -1.0057      1.00000
    287      -0.9841      1.00000
    288      -0.9701      1.00000
    289      -0.9609      1.00000
    290      -0.9592      1.00000
    291      -0.9537      1.00000
    292      -0.9498      1.00000
    293      -0.9457      1.00000
    294      -0.9399      1.00000
    295      -0.9370      1.00000
    296      -0.9271      1.00000
    297      -0.9169      1.00000
    298      -0.9093      1.00000
    299      -0.9004      1.00000
    300      -0.8951      1.00000
    301      -0.8568      1.00000
    302      -0.8317      1.00000
    303      -0.7963      1.00000
    304      -0.7404      1.00000
    305      -0.6693      1.00000
    306      -0.6598      1.00000
    307      -0.6546      1.00000
    308      -0.6440      1.00000
    309      -0.6377      1.00000
    310      -0.6078      1.00000
    311      -0.5491      1.00000
    312      -0.5427      1.00000
    313      -0.5354      1.00000
    314      -0.4797      1.00000
    315      -0.4737      1.00000
    316      -0.4679      1.00000
    317      -0.4628      1.00000
    318      -0.4545      1.00000
    319      -0.4472      1.00000
    320      -0.4359      1.00000
    321      -0.4314      1.00000
    322      -0.4088      1.00000
    323      -0.3777      1.00000
    324      -0.3728      1.00000
    325      -0.3692      1.00000
    326      -0.3644      1.00000
    327      -0.3589      1.00000
    328      -0.3412      1.00000
    329      -0.3280      1.00000
    330      -0.3200      1.00000
    331      -0.3131      1.00000
    332      -0.3084      1.00001
    333      -0.3042      1.00001
    334      -0.3015      1.00002
    335      -0.2999      1.00002
    336      -0.2967      1.00003
    337      -0.2923      1.00005
    338      -0.2852      1.00012
    339      -0.2755      1.00034
    340      -0.2704      1.00056
    341      -0.2570      1.00188
    342      -0.2465      1.00431
    343      -0.1663      0.90850
    344      -0.0281     -0.00412
    345      -0.0258     -0.00349
    346      -0.0175     -0.00178
    347      -0.0130     -0.00120
    348      -0.0101     -0.00093
    349       0.0074     -0.00016
    350       0.0298     -0.00001
    351       0.0374     -0.00000
    352       0.0462     -0.00000
    353       0.3100     -0.00000
    354       0.3148     -0.00000
    355       0.3273     -0.00000
    356       0.3323     -0.00000
    357       0.3346     -0.00000
    358       0.3395     -0.00000
    359       0.5382     -0.00000
    360       0.5459     -0.00000
    361       0.5528     -0.00000
    362       0.5607     -0.00000
    363       0.5639     -0.00000
    364       0.5655     -0.00000
    365       0.6500     -0.00000
    366       0.6875     -0.00000
    367       0.7173     -0.00000
    368       0.8590     -0.00000
    369       1.0648     -0.00000
    370       1.0757     -0.00000
    371       1.1945      0.00000
    372       1.5635      0.00000
    373       1.5836      0.00000
    374       1.5909      0.00000
    375       1.5938      0.00000
    376       1.6531      0.00000
    377       1.7139      0.00000
    378       2.5728      0.00000
    379       2.6124      0.00000
    380       2.6560      0.00000
    381       2.7326      0.00000
    382       2.7767      0.00000
    383       2.8830      0.00000
    384       3.1671      0.00000
    385       3.1719      0.00000
    386       3.1749      0.00000
    387       3.6362      0.00000
    388       3.6465      0.00000
    389       3.6512      0.00000
    390       3.8024      0.00000
    391       3.8466      0.00000
    392       3.8534      0.00000
    393       3.8755      0.00000
    394       3.8997      0.00000
    395       3.9893      0.00000
    396       4.1007      0.00000
    397       4.1107      0.00000
    398       4.1231      0.00000
    399       4.5088      0.00000
    400       4.5154      0.00000
    401       4.5213      0.00000
    402       4.7678      0.00000
    403       4.7935      0.00000
    404       4.8182      0.00000
    405       4.8215      0.00000
    406       4.9349      0.00000
    407       5.0297      0.00000
    408       5.2295      0.00000
    409       5.3070      0.00000
    410       5.4137      0.00000
    411       5.4874      0.00000
    412       5.5854      0.00000
    413       5.6700      0.00000
    414       5.7446      0.00000
    415       5.8013      0.00000
    416       5.8528      0.00000
    417       5.9182      0.00000
    418       5.9409      0.00000
    419       5.9610      0.00000
    420       6.0318      0.00000
    421       6.0468      0.00000
    422       6.0702      0.00000
    423       6.1047      0.00000
    424       6.1475      0.00000
    425       6.1893      0.00000
    426       6.3042      0.00000
    427       6.3395      0.00000
    428       6.3921      0.00000
    429       6.4851      0.00000
    430       6.5049      0.00000
    431       6.5443      0.00000
    432       6.5586      0.00000
    433       6.5764      0.00000
    434       6.6088      0.00000
    435       6.6689      0.00000
    436       6.6981      0.00000
    437       6.7162      0.00000
    438       6.7666      0.00000
    439       6.8996      0.00000
    440       6.9916      0.00000
    441       7.0437      0.00000
    442       7.1349      0.00000
    443       7.2909      0.00000
    444       7.4223      0.00000
    445       7.5630      0.00000
    446       7.6395      0.00000
    447       7.6698      0.00000
    448       7.7912      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
 -6.661  -0.000  -0.001  -0.012  -0.000  -6.759  -0.000  -0.001
 -0.000  -6.543  -0.000   0.001  -0.011  -0.000  -6.644  -0.000
 -0.001  -0.000  -6.536   0.000   0.001  -0.001  -0.000  -6.637
 -0.012   0.001   0.000  -6.545   0.000  -0.011   0.001   0.000
 -0.000  -0.011   0.001   0.000  -6.661  -0.000  -0.011   0.001
 -6.759  -0.000  -0.001  -0.011  -0.000  -6.841  -0.000  -0.001
 -0.000  -6.644  -0.000   0.001  -0.011  -0.000  -6.729  -0.000
 -0.001  -0.000  -6.637   0.000   0.001  -0.001  -0.000  -6.722
 -0.011   0.001   0.000  -6.646   0.000  -0.011   0.001   0.000
 -0.000  -0.011   0.001   0.000  -6.759  -0.000  -0.011   0.001
 -0.000   0.000  -0.036   0.000   0.000  -0.000   0.000  -0.036
 -0.000   0.000  -0.054   0.000   0.000  -0.000   0.000  -0.053
 -0.000  -0.002  -0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.000  -0.006
  0.000   0.000   0.000  -0.002  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.000  -0.005
  0.001   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -6.661  -0.000  -0.001  -0.012  -0.000  -6.759  -0.000  -0.001
 -0.000  -6.543  -0.000   0.001  -0.011  -0.000  -6.644  -0.000
 -0.001  -0.000  -6.536   0.000   0.001  -0.001  -0.000  -6.637
 -0.012   0.001   0.000  -6.545   0.000  -0.011   0.001   0.000
 -0.000  -0.011   0.001   0.000  -6.661  -0.000  -0.011   0.001
 -6.759  -0.000  -0.001  -0.011  -0.000  -6.841  -0.000  -0.001
 -0.000  -6.644  -0.000   0.001  -0.011  -0.000  -6.729  -0.000
 -0.001  -0.000  -6.637   0.000   0.001  -0.001  -0.000  -6.722
 -0.011   0.001   0.000  -6.646   0.000  -0.011   0.001   0.000
 -0.000  -0.011   0.001   0.000  -6.759  -0.000  -0.011   0.001
 -0.000   0.000  -0.036   0.000   0.000  -0.000   0.000  -0.036
 -0.000   0.000  -0.054   0.000   0.000  -0.000   0.000  -0.053
 -0.000  -0.002  -0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.000  -0.006
  0.000   0.000   0.000  -0.002  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.006  -0.000   0.000   0.000  -0.000  -0.005
  0.001   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.148  -0.000  -0.003  -0.233   0.002  -2.113  -0.002   0.002   0.054  -0.001   0.003  -0.001   0.000   0.000  -0.051  -0.000
 -0.000   4.027  -0.009   0.008  -0.229  -0.002  -2.216   0.004  -0.005   0.058   0.000   0.000  -0.264  -0.001   0.001   0.015
 -0.003  -0.009   4.333   0.001  -0.003   0.002   0.004  -2.752  -0.000   0.003   0.862  -0.142   0.001  -0.326  -0.001  -0.000
 -0.233   0.008   0.001   4.004   0.008   0.062  -0.005  -0.000  -2.205  -0.006  -0.005   0.000   0.001  -0.000  -0.265  -0.000
  0.002  -0.229  -0.003   0.008   3.148  -0.001   0.049   0.003  -0.006  -2.116  -0.006   0.001  -0.048  -0.001   0.001   0.003
 -2.113  -0.002   0.002   0.062  -0.001   2.711   0.004  -0.001   0.067   0.001  -0.002   0.000  -0.001  -0.001   0.051   0.000
 -0.002  -2.216   0.004  -0.005   0.049   0.004   2.236  -0.001   0.003   0.072  -0.001   0.000   0.250   0.001  -0.001  -0.017
  0.002   0.004  -2.752  -0.000   0.003  -0.001  -0.001   2.947   0.000  -0.004  -0.749   0.099  -0.001   0.379   0.001   0.000
  0.054  -0.005  -0.000  -2.205  -0.006   0.067   0.003   0.000   2.232   0.005   0.005  -0.001  -0.001   0.000   0.251   0.000
 -0.001   0.058   0.003  -0.006  -2.116   0.001   0.072  -0.004   0.005   2.715   0.005  -0.001   0.047   0.001  -0.001  -0.003
  0.003   0.000   0.862  -0.005  -0.006  -0.002  -0.001  -0.749   0.005   0.005   2.316  -0.468   0.001   0.187  -0.000  -0.000
 -0.001   0.000  -0.142   0.000   0.001   0.000   0.000   0.099  -0.001  -0.001  -0.468   0.118  -0.000  -0.068   0.000   0.000
  0.000  -0.264   0.001   0.001  -0.048  -0.001   0.250  -0.001  -0.001   0.047   0.001  -0.000   0.279  -0.000  -0.000  -0.014
  0.000  -0.001  -0.326  -0.000  -0.001  -0.001   0.001   0.379   0.000   0.001   0.187  -0.068  -0.000   0.153   0.000   0.000
 -0.051   0.001  -0.001  -0.265   0.001   0.051  -0.001   0.001   0.251  -0.001  -0.000   0.000  -0.000   0.000   0.280   0.000
 -0.000   0.015  -0.000  -0.000   0.003   0.000  -0.017   0.000   0.000  -0.003  -0.000   0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.008   0.000   0.000   0.000  -0.000  -0.020  -0.000  -0.000  -0.017   0.005   0.000  -0.009  -0.000  -0.000
  0.003  -0.000   0.000   0.015  -0.000  -0.003   0.000  -0.000  -0.017   0.000   0.000  -0.000   0.000  -0.000  -0.014  -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)  -37.62228

 E6    (eV) :   -19.8871
 E8    (eV) :   -17.7352
 % E8        : 47.14

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1353.65223  1353.65223  1353.65223
  Ewald  385953.48693385169.70812************  -295.01920   105.53887   157.58878
  Hartree396171.30088395538.71684************  -156.20621    95.02227   166.14286
  E(xc)   -2990.03945 -2990.52717 -3010.00875    -0.53432     0.03619    -0.14584
  Local  ************************800245.95632   428.14489  -196.29371  -324.91139
  n-local   305.83985   306.50108   239.43564    -0.62786    -0.82259    -0.30597
  augment  3336.13839  3335.73962  3452.66824     0.79238    -0.40208    -0.18608
  Kinetic  9845.74019  9850.02791 10184.04169    23.41486    -3.95766     1.70265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -39.60071   -39.53660   -26.57710     0.00871    -0.01114    -0.03626
  -------------------------------------------------------------------------------------
  Total     -67.64653   -67.54614    -2.83583    -0.02675    -0.88984    -0.15125
  in kB     -35.04476   -34.99275    -1.46912    -0.01386    -0.46099    -0.07836
  external pressure =      -23.84 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
    11.086899640  0.000000000  0.000000000     0.090196541 -0.052074996  0.000000000
     5.543449700  9.601536800  0.000000000     0.000000000  0.104149994  0.000000000
     0.000000000  0.000000000 29.052410730     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899640 11.086899634 29.052410730     0.104149994  0.104149994  0.034420552


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.144E+01 0.102E+01 0.286E+04   0.144E+01 -.988E+00 -.286E+04   0.864E-02 -.316E-01 -.978E+00   0.197E-03 -.318E-03 0.727E-03
   -.183E+00 -.199E+01 0.287E+04   0.185E+00 0.199E+01 -.286E+04   -.901E-03 -.512E-03 -.990E+00   -.439E-04 0.333E-03 0.606E-03
   -.340E+00 0.848E-01 0.287E+04   0.337E+00 -.653E-01 -.286E+04   0.535E-03 -.223E-01 -.103E+01   -.438E-03 -.409E-03 0.794E-03
   -.721E+00 -.205E+01 0.287E+04   0.702E+00 0.205E+01 -.287E+04   0.190E-01 -.366E-02 -.106E+01   -.632E-03 0.214E-03 0.890E-03
   -.138E+01 0.683E+00 0.286E+04   0.137E+01 -.706E+00 -.286E+04   0.132E-01 0.218E-01 -.102E+01   0.341E-04 -.272E-03 0.138E-02
   -.302E+01 -.165E+01 0.286E+04   0.293E+01 0.160E+01 -.286E+04   0.873E-01 0.474E-01 -.104E+01   -.470E-03 -.107E-03 0.122E-02
   -.172E+01 0.390E+00 0.287E+04   0.171E+01 -.417E+00 -.287E+04   0.560E-02 0.250E-01 -.105E+01   -.227E-03 -.719E-03 0.123E-02
   -.243E+00 -.136E+01 0.286E+04   0.228E+00 0.137E+01 -.285E+04   0.149E-01 -.689E-02 -.102E+01   -.183E-03 0.260E-03 0.122E-02
   -.934E-01 0.273E+00 0.287E+04   0.709E-01 -.239E+00 -.287E+04   0.258E-01 -.351E-01 -.105E+01   0.105E-03 0.335E-03 0.103E-02
   0.706E+00 0.256E+01 0.286E+04   -.705E+00 -.249E+01 -.286E+04   -.491E-03 -.689E-01 -.102E+01   0.457E-03 -.275E-04 0.123E-02
   0.673E+00 -.134E+00 0.286E+04   -.664E+00 0.139E+00 -.286E+04   -.868E-02 -.820E-02 -.103E+01   0.571E-03 0.427E-03 0.782E-03
   0.931E+00 0.129E+01 0.287E+04   -.959E+00 -.125E+01 -.287E+04   0.316E-01 -.479E-01 -.106E+01   -.214E-03 -.691E-04 0.126E-02
   0.857E+00 -.544E+00 0.286E+04   -.818E+00 0.488E+00 -.286E+04   -.373E-01 0.548E-01 -.104E+01   0.279E-03 0.136E-03 0.123E-02
   0.133E+01 0.762E+00 0.287E+04   -.132E+01 -.789E+00 -.287E+04   -.465E-02 0.277E-01 -.101E+01   -.215E-05 -.304E-03 0.144E-02
   0.224E+01 -.519E+00 0.286E+04   -.218E+01 0.485E+00 -.286E+04   -.488E-01 0.303E-01 -.101E+01   0.376E-03 0.445E-03 0.127E-02
   0.167E+01 0.136E+01 0.286E+04   -.168E+01 -.136E+01 -.286E+04   0.128E-01 -.486E-02 -.955E+00   0.198E-03 0.825E-04 0.167E-02
   0.523E+00 -.154E+01 0.106E+04   -.525E+00 0.153E+01 -.106E+04   0.200E-02 0.214E-01 -.355E+00   0.806E-03 -.462E-03 0.415E-02
   -.188E+01 0.140E+00 0.106E+04   0.191E+01 -.129E+00 -.106E+04   -.270E-01 -.406E-02 -.373E+00   0.276E-03 -.963E-03 0.444E-02
   -.251E+01 -.260E+01 0.105E+04   0.253E+01 0.261E+01 -.105E+04   -.150E-01 0.257E-03 -.410E+00   -.160E-03 -.377E-03 0.411E-02
   0.437E+01 0.232E+00 0.105E+04   -.436E+01 -.246E+00 -.105E+04   -.686E-02 0.213E-01 -.393E+00   0.542E-03 -.469E-03 0.476E-02
   -.429E-01 0.181E+01 0.106E+04   0.328E-01 -.181E+01 -.105E+04   0.896E-02 -.688E-02 -.350E+00   0.253E-03 0.106E-02 0.416E-02
   0.419E+01 0.469E+01 0.104E+04   -.413E+01 -.465E+01 -.104E+04   -.598E-01 -.409E-01 -.493E+00   0.161E-03 0.886E-03 0.488E-02
   0.357E+00 -.114E+01 0.106E+04   -.327E+00 0.118E+01 -.106E+04   -.291E-01 -.407E-01 -.334E+00   -.382E-03 0.850E-03 0.424E-02
   0.953E+00 0.160E+01 0.104E+04   -.819E+00 -.154E+01 -.104E+04   -.140E+00 -.607E-01 -.492E+00   0.192E-04 0.347E-03 0.459E-02
   -.419E+01 -.423E+00 0.107E+04   0.420E+01 0.429E+00 -.107E+04   0.462E-02 0.199E-02 -.331E+00   -.579E-03 -.103E-02 0.445E-02
   -.729E+00 -.546E+01 0.107E+04   0.732E+00 0.542E+01 -.107E+04   0.286E-02 0.562E-01 -.408E+00   -.834E-03 -.487E-03 0.416E-02
   0.200E+01 -.616E+00 0.107E+04   -.202E+01 0.597E+00 -.107E+04   0.223E-01 0.254E-01 -.297E+00   -.237E-03 -.494E-03 0.471E-02
   0.249E+01 -.374E+01 0.107E+04   -.252E+01 0.368E+01 -.107E+04   0.339E-01 0.612E-01 -.335E+00   0.191E-03 -.476E-03 0.407E-02
   -.353E+01 0.281E+01 0.106E+04   0.350E+01 -.279E+01 -.106E+04   0.346E-01 -.128E-01 -.455E+00   -.184E-03 0.697E-04 0.408E-02
   -.829E-01 0.109E+01 0.106E+04   0.573E-01 -.108E+01 -.106E+04   0.300E-01 -.517E-02 -.385E+00   0.433E-03 0.586E-03 0.373E-02
   -.103E+01 0.528E+01 0.106E+04   0.954E+00 -.529E+01 -.106E+04   0.826E-01 0.110E-01 -.337E+00   0.121E-04 0.616E-03 0.443E-02
   -.286E+00 -.213E+01 0.106E+04   0.295E+00 0.216E+01 -.106E+04   -.973E-02 -.217E-01 -.337E+00   -.305E-03 0.352E-03 0.381E-02
   0.748E+01 0.159E+02 -.758E+03   -.755E+01 -.159E+02 0.758E+03   0.744E-01 -.762E-01 0.409E-01   -.209E-03 0.313E-03 0.448E-02
   0.128E+02 -.974E+01 -.758E+03   -.128E+02 0.970E+01 0.758E+03   0.880E-02 0.523E-01 0.236E+00   0.148E-03 -.106E-02 0.418E-02
   0.151E+02 0.102E+02 -.805E+03   -.148E+02 -.101E+02 0.806E+03   -.282E+00 -.144E+00 -.878E-01   0.391E-03 0.133E-03 0.458E-02
   0.515E+01 -.542E+01 -.777E+03   -.516E+01 0.540E+01 0.777E+03   0.111E-01 0.185E-01 0.369E+00   0.573E-03 -.102E-02 0.460E-02
   -.842E+00 0.152E+02 -.774E+03   0.873E+00 -.152E+02 0.774E+03   -.269E-01 -.726E-02 0.384E+00   -.233E-03 0.117E-02 0.451E-02
   -.171E+01 -.249E+01 -.783E+03   0.174E+01 0.250E+01 0.783E+03   -.265E-01 -.166E-02 0.413E+00   0.113E-03 0.764E-04 0.505E-02
   0.362E+01 0.102E+02 -.784E+03   -.364E+01 -.102E+02 0.784E+03   0.227E-01 0.454E-01 0.367E+00   -.120E-03 0.134E-02 0.505E-02
   0.611E+01 -.636E+01 -.770E+03   -.607E+01 0.639E+01 0.769E+03   -.376E-01 -.197E-01 0.471E+00   0.301E-03 -.425E-03 0.429E-02
   -.129E+02 -.869E+01 -.764E+03   0.129E+02 0.866E+01 0.763E+03   0.549E-02 0.511E-01 0.344E+00   -.245E-03 -.976E-03 0.498E-02
   -.139E+02 0.120E+02 -.740E+03   0.139E+02 -.121E+02 0.740E+03   -.118E-02 0.982E-01 0.386E+00   -.461E-03 0.212E-03 0.439E-02
   -.548E+01 -.135E+02 -.725E+03   0.550E+01 0.135E+02 0.724E+03   -.280E-01 -.377E-01 0.301E+00   -.485E-03 -.101E-02 0.464E-02
   -.549E+01 0.478E+01 -.774E+03   0.554E+01 -.486E+01 0.774E+03   -.513E-01 0.884E-01 0.464E+00   0.279E-03 -.145E-04 0.454E-02
   -.645E+01 -.113E+02 -.769E+03   0.643E+01 0.113E+02 0.769E+03   0.269E-01 -.293E-01 0.443E+00   -.427E-03 0.550E-04 0.522E-02
   0.717E+00 0.915E+00 -.784E+03   -.732E+00 -.874E+00 0.784E+03   0.101E-01 -.408E-01 0.391E+00   0.210E-03 0.837E-03 0.482E-02
   0.192E+01 -.157E+02 -.752E+03   -.198E+01 0.157E+02 0.752E+03   0.583E-01 -.744E-01 0.537E+00   0.873E-05 -.365E-03 0.438E-02
   -.329E+01 0.541E+01 -.779E+03   0.330E+01 -.541E+01 0.779E+03   -.176E-01 0.229E-02 0.356E+00   0.145E-03 0.720E-03 0.418E-02
   -.162E+02 0.326E+02 -.237E+04   0.161E+02 -.329E+02 0.237E+04   0.594E-01 0.355E+00 0.266E+01   -.274E-03 -.187E-03 0.981E-03
   0.144E+02 0.731E+02 -.258E+04   -.144E+02 -.734E+02 0.258E+04   -.188E-01 0.373E+00 0.990E+00   -.524E-03 0.640E-03 0.134E-02
   0.639E+02 0.446E+02 -.249E+04   -.646E+02 -.451E+02 0.248E+04   0.616E+00 0.438E+00 0.242E+01   -.336E-04 -.639E-03 0.787E-03
   -.267E+02 0.627E+02 -.259E+04   0.267E+02 -.628E+02 0.259E+04   -.507E-01 0.138E+00 0.594E+00   -.276E-03 0.751E-03 0.135E-02
   0.126E+02 -.855E+02 -.249E+04   -.126E+02 0.861E+02 0.249E+04   -.885E-01 -.553E+00 0.854E+00   0.278E-03 -.628E-03 0.129E-02
   0.567E+01 -.217E+02 -.262E+04   -.570E+01 0.217E+02 0.262E+04   0.217E-01 -.303E-01 0.865E+00   0.336E-03 0.980E-04 0.162E-02
   0.456E+02 -.463E+02 -.258E+04   -.458E+02 0.466E+02 0.258E+04   0.164E+00 -.270E+00 0.764E+00   -.648E-05 -.833E-03 0.140E-02
   0.342E+01 0.889E+01 -.263E+04   -.343E+01 -.893E+01 0.263E+04   0.945E-02 0.480E-01 0.939E+00   -.446E-03 0.259E-03 0.178E-02
   0.248E+02 0.352E+02 -.263E+04   -.249E+02 -.355E+02 0.263E+04   0.723E-01 0.221E+00 0.104E+01   0.205E-03 0.403E-03 0.135E-02
   0.253E+02 0.102E+02 -.261E+04   -.256E+02 -.102E+02 0.261E+04   0.231E+00 0.266E-01 0.104E+01   0.343E-03 -.453E-03 0.115E-02
   -.125E+02 0.204E+02 -.263E+04   0.125E+02 -.204E+02 0.263E+04   -.765E-02 0.236E-01 0.904E+00   0.599E-03 0.463E-03 0.146E-02
   -.633E+02 0.141E+02 -.255E+04   0.636E+02 -.141E+02 0.255E+04   -.287E+00 0.265E-01 0.609E+00   -.430E-04 -.613E-04 0.125E-02
   -.719E+01 -.511E+01 -.263E+04   0.721E+01 0.512E+01 0.263E+04   -.237E-01 -.824E-02 0.933E+00   -.323E-03 0.505E-03 0.196E-02
   -.431E+02 -.696E+02 -.254E+04   0.433E+02 0.697E+02 0.254E+04   -.182E+00 -.101E+00 0.305E+00   -.110E-03 -.248E-03 0.162E-02
   -.170E+01 -.359E+02 -.262E+04   0.175E+01 0.359E+02 0.262E+04   -.629E-01 -.291E-01 0.906E+00   0.430E-03 0.355E-03 0.176E-02
   -.172E+02 -.262E+02 -.262E+04   0.172E+02 0.262E+02 0.262E+04   0.165E-01 0.110E-01 0.932E+00   -.161E-03 -.414E-03 0.174E-02
   -.615E+02 0.741E+02 -.289E+03   0.663E+02 -.798E+02 0.288E+03   -.513E+01 0.586E+01 0.998E+00   -.254E-04 0.171E-05 -.147E-03
   -.504E+02 -.779E+02 -.282E+03   0.546E+02 0.850E+02 0.281E+03   -.406E+01 -.688E+01 0.167E+01   -.121E-04 -.113E-04 -.148E-03
   -.469E+02 0.113E+02 -.308E+03   0.547E+02 -.123E+02 0.308E+03   -.784E+01 0.102E+01 -.388E+00   -.429E-04 -.268E-04 -.136E-03
   0.307E+02 -.892E+02 -.311E+03   -.323E+02 0.969E+02 0.311E+03   0.149E+01 -.790E+01 0.133E+00   -.151E-04 -.474E-04 -.932E-04
   0.738E+00 0.356E+02 -.177E+04   -.397E+02 -.394E+02 0.178E+04   0.391E+02 0.317E+01 -.127E+02   -.114E-03 -.631E-04 -.961E-03
   0.149E+03 0.391E+02 -.187E+04   -.179E+03 -.714E+02 0.188E+04   0.299E+02 0.323E+02 -.612E+01   -.141E-03 -.215E-03 -.748E-03
   -.307E+03 0.361E+02 -.144E+04   0.356E+03 -.373E+02 0.144E+04   -.492E+02 0.126E+01 0.926E+01   0.313E-03 -.578E-04 -.340E-03
   0.153E+03 -.244E+03 -.146E+04   -.181E+03 0.286E+03 0.146E+04   0.271E+02 -.422E+02 0.146E+01   -.210E-03 0.273E-03 -.345E-03
   0.861E+02 0.208E+03 -.152E+04   -.896E+02 -.215E+03 0.152E+04   0.335E+01 0.622E+01 -.226E+01   -.548E-04 -.115E-03 -.365E-03
 -----------------------------------------------------------------------------------------------
   -.350E+02 0.656E+01 0.802E+01   -.369E-12 0.171E-12 0.887E-11   0.350E+02 -.656E+01 -.821E+01   -.300E-03 -.237E-03 0.180E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.04108      6.38331     29.04987         0.003253     -0.001773      0.010219
      9.65677      8.78122     29.04588         0.000462     -0.000748      0.015706
      8.27262      6.38403     29.04866        -0.003205     -0.003189     -0.003478
      6.88485      8.78462     29.04108        -0.000798     -0.003042      0.007745
     12.42891      3.98126      0.00836         0.001863     -0.002210      0.010290
     11.04303      1.58327     29.04923         0.000528     -0.002466      0.011805
      9.65799      3.98074     29.04540        -0.000184     -0.002447      0.010039
      2.72873      1.58376      0.01105         0.000069     -0.001756      0.008762
     15.19797      8.78481     29.04109         0.003359     -0.000400      0.010005
     13.81184      6.38210     29.05230         0.000669      0.000946      0.005732
     12.42774      8.78209     29.04480         0.001091     -0.002629      0.011195
      5.49774      6.38355     29.04691         0.003411     -0.002105     -0.000775
      8.27190      1.57931     29.04763         0.001649     -0.000574      0.009326
      6.88451      3.97989     29.04624         0.001835      0.000426      0.005552
      5.49756      1.57980      0.00606         0.003241     -0.002441      0.009248
      4.11077      3.98010      0.00836         0.003190     -0.001440      0.009978
     12.42883      7.17841      2.29405         0.000625      0.004314      0.013222
     11.04634      4.78018      2.29590        -0.000734      0.005471      0.004066
      9.65925      7.17964      2.29810         0.001513      0.007217     -0.008001
     13.81967      4.77774      2.31351         0.005427      0.006898      0.005497
     11.04262      9.57953      2.29565        -0.000722      0.002499      0.012055
      4.11744      2.38505      2.32233         0.002727      0.003358     -0.000919
      8.27604      9.58339      2.29209         0.001043      0.001734      0.012309
     12.44450      2.38690      2.31382        -0.005790      0.000138      0.003819
      8.27304      4.77814      2.28446         0.007463      0.007010     -0.004390
      6.88709      7.18292      2.28383         0.005049      0.006502     -0.004634
      5.49974      4.77906      2.29431        -0.005349      0.005590      0.004504
     15.19982      7.17814      2.28573         0.003719      0.006430      0.009320
      9.66196      2.38080      2.29412         0.002115      0.000316     -0.004653
     13.81450      9.58336      2.29255         0.004837      0.004501     -0.001197
      6.88022      2.38155      2.29466         0.007525      0.001227      0.002438
     16.59036      9.58854      2.28532        -0.001123      0.002417      0.005244
      5.49167      3.18403      4.57276         0.004465      0.010054     -0.031616
      4.11617      5.58110      4.56385        -0.000494      0.002894     -0.029967
      2.74657      3.18804      4.61231         0.000394      0.006767     -0.029656
     12.42748      5.57686      4.56257         0.001726      0.004636     -0.020180
      6.88598      0.78095      4.55763         0.004794      0.008200     -0.028141
     11.04672      7.97866      4.55667         0.000986      0.010108     -0.026680
      4.11291      0.77483      4.56718        -0.000473      0.008198     -0.021788
     13.81919      7.98586      4.54490         0.003122      0.004404     -0.021710
      9.66103      5.57234      4.55449         0.004254      0.013521     -0.038805
      8.27664      3.17091      4.53813        -0.004734      0.016262     -0.019325
      6.89391      5.58811      4.53130        -0.004966     -0.003092     -0.016547
     11.05458      3.17337      4.55676        -0.004660      0.009994     -0.026306
      8.27129      7.98580      4.54763         0.005923      0.009836     -0.034204
      1.34887      0.78640      4.55943        -0.004952      0.001493     -0.025296
      5.49984      7.99534      4.53034        -0.000389     -0.000832     -0.021287
      9.66303      0.78246      4.55618         0.000645      0.006027     -0.030015
      6.88326      3.97813      6.78130        -0.011629      0.010610      0.008876
      5.49680      1.56040      6.85931        -0.000464      0.010622     -0.002059
      4.08210      3.99380      6.92344         0.011403     -0.004048     -0.006786
      8.27434      1.56956      6.86143        -0.001749      0.024637     -0.009942
      5.51024      6.41293      6.80717        -0.000206      0.006879      0.017170
     15.20257      8.78603      6.85243        -0.003983      0.008103     -0.008376
     13.79967      6.40246      6.84146        -0.004598      0.005078      0.005728
     12.42852      8.77913      6.85711         0.003072      0.013502     -0.003089
      2.72346      1.56443      6.87966        -0.009626      0.001183     -0.008880
     12.40891      3.98018      6.87514        -0.006865      0.009651     -0.007866
     11.04431      1.57516      6.86378        -0.011580      0.013126     -0.007607
      9.66923      3.97555      6.84737        -0.017310      0.016982     -0.003822
      9.65902      8.77577      6.86121        -0.002235      0.007274     -0.009808
      8.28754      6.38997      6.84560        -0.010721      0.004747     -0.013188
      6.89077      8.78275      6.84974        -0.006642      0.001901     -0.007795
     11.04152      6.37961      6.86234        -0.006918      0.014876     -0.010137
      7.81930      3.53078      9.17993        -0.265499      0.197021      0.002287
      7.66158      5.07209      9.10706         0.130244      0.308253     -0.067324
      5.32101      4.40034      9.30967         0.009605     -0.018192      0.077328
      4.18382      5.46923      9.24448        -0.021391     -0.201292     -0.025293
      7.15646      4.25691      9.30933         0.167253     -0.646126      0.197701
      4.33789      4.49699      9.26402        -0.034363     -0.029620     -0.102804
      8.77329      4.27106     11.74866         0.258784      0.039974      0.079127
      6.61726      5.50191     11.97248        -0.063246      0.222684      0.094741
      7.35481      4.26093     12.02702        -0.155738     -0.166074      0.053314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000067      0.000185     -0.002382


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -455.4419579643 eV

  energy  without entropy=     -455.4432730083  energy(sigma->0) =     -455.44239631
 


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




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



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        0.375   0.214   7.202   7.791
    2        0.375   0.213   7.202   7.791
    3        0.375   0.214   7.201   7.791
    4        0.375   0.213   7.204   7.791
    5        0.376   0.214   7.201   7.791
    6        0.376   0.213   7.204   7.792
    7        0.375   0.213   7.202   7.790
    8        0.376   0.214   7.201   7.791
    9        0.374   0.213   7.204   7.791
   10        0.375   0.214   7.202   7.791
   11        0.374   0.213   7.203   7.790
   12        0.374   0.213   7.203   7.790
   13        0.374   0.213   7.204   7.791
   14        0.375   0.213   7.203   7.791
   15        0.375   0.214   7.202   7.791
   16        0.376   0.214   7.201   7.791
   17        0.365   0.272   7.197   7.834
   18        0.365   0.273   7.197   7.835
   19        0.365   0.273   7.196   7.834
   20        0.365   0.272   7.197   7.834
   21        0.365   0.272   7.197   7.834
   22        0.366   0.273   7.197   7.835
   23        0.365   0.272   7.197   7.834
   24        0.365   0.272   7.199   7.835
   25        0.365   0.273   7.197   7.836
   26        0.366   0.274   7.196   7.836
   27        0.365   0.273   7.198   7.836
   28        0.364   0.272   7.199   7.835
   29        0.365   0.273   7.196   7.834
   30        0.365   0.272   7.196   7.832
   31        0.364   0.272   7.200   7.836
   32        0.365   0.272   7.195   7.832
   33        0.366   0.275   7.193   7.835
   34        0.365   0.272   7.199   7.836
   35        0.365   0.274   7.191   7.830
   36        0.365   0.272   7.198   7.835
   37        0.364   0.271   7.199   7.835
   38        0.365   0.271   7.198   7.834
   39        0.365   0.272   7.198   7.835
   40        0.365   0.272   7.199   7.836
   41        0.365   0.272   7.198   7.835
   42        0.366   0.274   7.197   7.837
   43        0.367   0.275   7.197   7.839
   44        0.366   0.273   7.199   7.837
   45        0.365   0.272   7.199   7.837
   46        0.365   0.273   7.197   7.835
   47        0.366   0.273   7.199   7.839
   48        0.365   0.272   7.199   7.837
   49        0.368   0.228   7.208   7.804
   50        0.374   0.212   7.211   7.796
   51        0.352   0.223   7.187   7.762
   52        0.375   0.215   7.208   7.798
   53        0.377   0.217   7.216   7.811
   54        0.376   0.216   7.201   7.793
   55        0.378   0.217   7.209   7.804
   56        0.376   0.216   7.200   7.793
   57        0.374   0.212   7.207   7.793
   58        0.375   0.214   7.205   7.794
   59        0.376   0.215   7.201   7.792
   60        0.377   0.218   7.207   7.802
   61        0.377   0.217   7.199   7.792
   62        0.379   0.218   7.210   7.807
   63        0.377   0.217   7.199   7.793
   64        0.377   0.216   7.200   7.793
   65        1.143   0.616   0.342   2.101
   66        1.160   0.640   0.353   2.153
   67        1.152   0.666   0.344   2.163
   68        1.162   0.619   0.345   2.126
   69        0.148   0.640   0.000   0.788
   70        0.148   0.637   0.000   0.785
   71        0.155   0.624   0.000   0.779
   72        0.155   0.623   0.000   0.779
   73        0.521   0.698   0.113   1.332
--------------------------------------------------
tot          29.42   21.37  462.32  513.11
 
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):     6441.391
                            User time (sec):     5142.103
                          System time (sec):     1299.288
                         Elapsed time (sec):     6455.620
  
                   Maximum memory used (kb):      220024.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       445725
                          Major page faults:            9
                 Voluntary context switches:         3283