iterations/neb1_max2_image04_iter19_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 2024.09.28  12:46:24
 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  0.661  0.663  0.001-   3 2.77  10 2.77   2 2.77  11 2.77   7 2.77   5 2.77  19 2.80  17 2.80
                            18 2.81
   2  0.411  0.913  0.001-  11 2.77  15 2.77   1 2.77   3 2.77   8 2.77   4 2.77  23 2.80  19 2.80
                            21 2.81
   3  0.411  0.663  0.001-   1 2.77   2 2.77   4 2.77   7 2.77  12 2.77  14 2.77  19 2.80  26 2.80
                            25 2.80
   4  0.161  0.913  0.001-   6 2.77   9 2.77  12 2.77   8 2.77   3 2.77   2 2.77  23 2.79  26 2.79
                            32 2.80
   5  0.911  0.413  0.001-   7 2.77   6 2.77   1 2.77   8 2.77  16 2.77  10 2.77  20 2.79  18 2.80
                            24 2.81
   6  0.911  0.163  0.001-   4 2.77   9 2.77   5 2.77   8 2.77  13 2.77   7 2.77  29 2.79  24 2.79
                            32 2.81
   7  0.661  0.413  0.001-   5 2.77  14 2.77   1 2.77   3 2.77   6 2.77  13 2.77  25 2.79  18 2.80
                            29 2.81
   8  0.161  0.163  0.001-  16 2.77  15 2.77   2 2.77   6 2.77   4 2.77   5 2.77  23 2.80  24 2.80
                            22 2.80
   9  0.911  0.913  0.001-  13 2.77   6 2.77  12 2.77   4 2.77  10 2.77  11 2.77  28 2.79  30 2.80
                            32 2.80
  10  0.911  0.663  0.001-  11 2.77   1 2.77   9 2.77   5 2.77  12 2.77  16 2.78  20 2.80  17 2.80
                            28 2.80
  11  0.661  0.913  0.001-   2 2.77  15 2.77  10 2.77  13 2.77   1 2.77   9 2.77  21 2.80  17 2.80
                            30 2.80
  12  0.161  0.663  0.001-   9 2.77   4 2.77  16 2.77   3 2.77  10 2.77  14 2.78  26 2.80  27 2.80
                            28 2.80
  13  0.661  0.163  0.001-   9 2.77  11 2.77  15 2.77  14 2.77   6 2.77   7 2.77  31 2.80  29 2.80
                            30 2.80
  14  0.411  0.413  0.001-   7 2.77  13 2.77  15 2.77  16 2.77   3 2.77  12 2.78  27 2.79  25 2.79
                            31 2.81
  15  0.411  0.163  0.001-   2 2.77  11 2.77  13 2.77   8 2.77  14 2.77  16 2.77  22 2.79  31 2.80
                            21 2.80
  16  0.161  0.413  0.001-   8 2.77  15 2.77   5 2.77  14 2.77  12 2.77  10 2.78  27 2.79  20 2.79
                            22 2.81
  17  0.744  0.746  0.080-  36 2.77  40 2.77  19 2.77  21 2.77  38 2.77  30 2.77  20 2.77  28 2.77
                            18 2.77   1 2.80  10 2.80  11 2.80
  18  0.745  0.496  0.080-  41 2.76  36 2.76  20 2.77  25 2.77  29 2.77  17 2.77  24 2.77  19 2.78
                            44 2.78   7 2.80   5 2.80   1 2.81
  19  0.494  0.746  0.080-  45 2.76  21 2.77  41 2.77  17 2.77  38 2.77  23 2.77  26 2.77  25 2.78
                            18 2.78   1 2.80   3 2.80   2 2.80
  20  0.994  0.496  0.079-  34 2.75  36 2.77  18 2.77  28 2.77  24 2.77  27 2.77  17 2.77  22 2.77
                            35 2.78   5 2.79  16 2.79  10 2.80
  21  0.495  0.996  0.080-  19 2.77  23 2.77  39 2.77  38 2.77  30 2.77  17 2.77  31 2.77  37 2.77
                            22 2.77  11 2.80  15 2.80   2 2.81
  22  0.245  0.246  0.080-  33 2.76  35 2.77  27 2.77  31 2.77  23 2.77  24 2.77  21 2.77  39 2.77
                            20 2.77  15 2.79   8 2.80  16 2.81
  23  0.245  0.996  0.080-  45 2.76  24 2.77  21 2.77  22 2.77  39 2.77  19 2.77  32 2.77  26 2.78
                            46 2.78   4 2.79   8 2.80   2 2.80
  24  0.995  0.246  0.080-  35 2.76  44 2.76  23 2.77  22 2.77  20 2.77  18 2.77  29 2.77  46 2.77
                            32 2.78   6 2.79   8 2.80   5 2.81
  25  0.495  0.496  0.080-  43 2.76  41 2.76  18 2.77  31 2.77  42 2.77  27 2.77  26 2.77  19 2.78
                            29 2.78   7 2.79  14 2.79   3 2.80
  26  0.244  0.746  0.080-  43 2.76  45 2.76  32 2.76  28 2.77  27 2.77  25 2.77  19 2.77  23 2.78
                            47 2.78   4 2.79   3 2.80  12 2.80
  27  0.245  0.496  0.079-  34 2.76  43 2.76  22 2.77  28 2.77  31 2.77  20 2.77  26 2.77  25 2.77
                            33 2.78  14 2.79  16 2.79  12 2.80
  28  0.995  0.746  0.080-  34 2.75  32 2.77  40 2.77  26 2.77  20 2.77  27 2.77  17 2.77  30 2.77
                            47 2.78   9 2.79  12 2.80  10 2.80
  29  0.745  0.245  0.080-  42 2.76  44 2.76  30 2.77  32 2.77  18 2.77  31 2.77  24 2.77  25 2.78
                            48 2.78   6 2.79  13 2.80   7 2.81
  30  0.744  0.996  0.080-  40 2.76  37 2.77  21 2.77  29 2.77  31 2.77  17 2.77  48 2.77  28 2.77
                            32 2.77   9 2.80  13 2.80  11 2.80
  31  0.495  0.246  0.080-  33 2.76  42 2.76  22 2.77  30 2.77  21 2.77  27 2.77  25 2.77  29 2.77
                            37 2.77  13 2.80  15 2.80  14 2.81
  32  0.995  0.995  0.080-  46 2.76  26 2.76  48 2.76  28 2.77  47 2.77  29 2.77  30 2.77  23 2.77
                            24 2.78   9 2.80   4 2.80   6 2.81
  33  0.328  0.328  0.157-  31 2.76  22 2.76  39 2.77  37 2.77  49 2.77  43 2.77  34 2.77  35 2.78
                            27 2.78  42 2.78  51 2.78  50 2.82
  34  0.078  0.578  0.157-  20 2.75  28 2.75  27 2.76  35 2.77  36 2.77  47 2.77  33 2.77  43 2.78
                            40 2.78  53 2.80  51 2.80  55 2.80
  35  0.078  0.328  0.157-  24 2.76  51 2.76  44 2.77  22 2.77  39 2.77  46 2.77  36 2.77  34 2.77
                            33 2.78  20 2.78  58 2.81  57 2.82
  36  0.828  0.578  0.157-  18 2.76  41 2.76  17 2.77  20 2.77  35 2.77  34 2.77  44 2.77  55 2.77
                            38 2.77  40 2.78  64 2.81  58 2.81
  37  0.578  0.079  0.158-  40 2.77  30 2.77  33 2.77  21 2.77  42 2.77  48 2.77  38 2.77  39 2.77
                            31 2.77  50 2.80  52 2.80  56 2.80
  38  0.578  0.829  0.158-  21 2.77  17 2.77  19 2.77  45 2.77  41 2.77  40 2.77  37 2.77  39 2.77
                            36 2.77  64 2.80  61 2.80  56 2.80
  39  0.328  0.079  0.158-  45 2.76  33 2.77  35 2.77  21 2.77  23 2.77  22 2.77  46 2.77  37 2.77
                            38 2.77  50 2.80  61 2.80  57 2.80
  40  0.828  0.829  0.158-  30 2.76  48 2.77  37 2.77  17 2.77  28 2.77  38 2.77  47 2.77  55 2.77
                            34 2.78  36 2.78  54 2.81  56 2.81
  41  0.579  0.578  0.157-  18 2.76  36 2.76  25 2.76  19 2.77  42 2.77  38 2.77  62 2.77  43 2.78
                            44 2.78  45 2.79  64 2.81  60 2.81
  42  0.579  0.328  0.157-  29 2.76  31 2.76  44 2.76  48 2.77  41 2.77  37 2.77  25 2.77  49 2.78
                            33 2.78  43 2.78  60 2.80  52 2.82
  43  0.328  0.579  0.157-  25 2.76  26 2.76  27 2.76  47 2.77  33 2.77  41 2.78  34 2.78  42 2.78
                            45 2.78  62 2.79  53 2.80  49 2.80
  44  0.829  0.328  0.158-  46 2.76  42 2.76  24 2.76  29 2.76  35 2.77  48 2.77  36 2.77  41 2.78
                            18 2.78  58 2.80  60 2.80  59 2.81
  45  0.327  0.830  0.157-  23 2.76  46 2.76  39 2.76  19 2.76  26 2.76  38 2.77  47 2.77  62 2.78
                            43 2.78  41 2.79  61 2.81  63 2.82
  46  0.078  0.079  0.158-  45 2.76  44 2.76  32 2.76  35 2.77  48 2.77  39 2.77  24 2.77  47 2.78
                            23 2.78  57 2.79  63 2.80  59 2.81
  47  0.078  0.828  0.158-  43 2.77  32 2.77  53 2.77  45 2.77  34 2.77  40 2.77  48 2.77  46 2.78
                            28 2.78  26 2.78  63 2.80  54 2.81
  48  0.828  0.078  0.158-  32 2.76  40 2.77  44 2.77  42 2.77  46 2.77  30 2.77  47 2.77  37 2.77
                            29 2.78  59 2.80  52 2.80  54 2.80
  49  0.413  0.410  0.236-  52 2.76  66 2.76  50 2.77  33 2.77  60 2.77  42 2.78  53 2.78  51 2.80
                            43 2.80  62 2.80
  50  0.412  0.161  0.237-  61 2.76  56 2.76  49 2.77  57 2.78  52 2.78  51 2.78  39 2.80  37 2.80
                            33 2.82
  51  0.160  0.410  0.235-  58 2.76  57 2.76  35 2.76  50 2.78  33 2.78  55 2.79  53 2.79  49 2.80
                            34 2.80
  52  0.662  0.161  0.237-  49 2.76  54 2.76  59 2.77  56 2.77  60 2.77  50 2.78  48 2.80  37 2.80
                            42 2.82
  53  0.161  0.661  0.236-  47 2.77  54 2.78  63 2.78  49 2.78  51 2.79  55 2.79  62 2.79  43 2.80
                            34 2.80
  54  0.911  0.912  0.237-  52 2.76  56 2.77  59 2.77  55 2.77  53 2.78  63 2.78  48 2.80  47 2.81
                            40 2.81
  55  0.909  0.662  0.235-  64 2.75  56 2.76  36 2.77  54 2.77  58 2.77  40 2.77  51 2.79  53 2.79
                            34 2.80
  56  0.661  0.912  0.237-  55 2.76  50 2.76  61 2.77  52 2.77  54 2.77  64 2.77  37 2.80  38 2.80
                            40 2.81
  57  0.161  0.161  0.237-  63 2.76  51 2.76  61 2.77  59 2.77  50 2.78  58 2.78  46 2.79  39 2.80
                            35 2.82
  58  0.911  0.411  0.237-  60 2.76  51 2.76  59 2.77  64 2.77  55 2.77  57 2.78  44 2.80  35 2.81
                            36 2.81
  59  0.911  0.161  0.237-  60 2.77  57 2.77  63 2.77  52 2.77  58 2.77  54 2.77  48 2.80  46 2.81
                            44 2.81
  60  0.662  0.411  0.237-  58 2.76  59 2.77  66 2.77  52 2.77  49 2.77  64 2.77  62 2.79  44 2.80
                            42 2.80  41 2.81
  61  0.411  0.912  0.237-  62 2.76  50 2.76  57 2.77  56 2.77  63 2.77  64 2.77  38 2.80  39 2.80
                            45 2.81
  62  0.412  0.663  0.235-  66 2.15  61 2.76  64 2.76  63 2.77  41 2.77  45 2.78  60 2.79  53 2.79
                            43 2.79  49 2.80
  63  0.162  0.912  0.237-  57 2.76  59 2.77  62 2.77  61 2.77  54 2.78  53 2.78  47 2.80  46 2.80
                            45 2.82
  64  0.661  0.662  0.237-  55 2.75  62 2.76  56 2.77  58 2.77  61 2.77  60 2.77  38 2.80  36 2.81
                            41 2.81
  65  0.564  0.379  0.332-  71 1.10  66 1.98  73 2.07
  66  0.458  0.563  0.301-  69 1.02  65 1.98  62 2.15  49 2.76  60 2.77
  67  0.247  0.507  0.330-  70 0.99  68 1.55
  68  0.104  0.644  0.329-  70 0.98  67 1.55
  69  0.426  0.532  0.329-  66 1.02
  70  0.151  0.548  0.317-  68 0.98  67 0.99
  71  0.607  0.343  0.366-  65 1.10
  72  0.331  0.475  0.394-
  73  0.468  0.468  0.394-  65 2.07
 

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 :    3092.6660

  direct lattice vectors                    reciprocal lattice vectors
    11.086898910  0.000000000  0.000000000     0.090196547 -0.052074996  0.000000000
     5.543449090  9.601536320  0.000000000     0.000000000  0.104149999  0.000000000
     0.000000000  0.000000000 29.052412180     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086898910 11.086898913 29.052412180     0.104149999  0.104149999  0.034420550

  position of ions in fractional coordinates (direct lattice)
     0.660785980  0.663041070  0.000693190
     0.411021790  0.913060880  0.000542680
     0.410963670  0.663128000  0.000700730
     0.160784300  0.913101710  0.000926190
     0.910763110  0.412921610  0.000729810
     0.911123910  0.162728140  0.001054660
     0.661031810  0.412918250  0.000799380
     0.160996420  0.163016880  0.000716680
     0.910833490  0.913035570  0.001081230
     0.910555890  0.663192250  0.000579580
     0.660762310  0.912986470  0.000782500
     0.160803740  0.663094110  0.000579710
     0.661017980  0.162723960  0.000921720
     0.411137700  0.412810790  0.000714930
     0.411045440  0.162809830  0.000886380
     0.160952460  0.412847390  0.000580040
     0.744375990  0.745849690  0.079777520
     0.744704750  0.495517260  0.079791850
     0.494443300  0.746180180  0.079668720
     0.994420020  0.495783110  0.079428700
     0.494580840  0.995746930  0.079974090
     0.244783800  0.245919110  0.079840950
     0.244623000  0.996276350  0.079673740
     0.995050120  0.245501890  0.079920730
     0.494639980  0.495771280  0.079593200
     0.244317950  0.745862120  0.079646110
     0.244545450  0.495618820  0.079416670
     0.994562460  0.745622420  0.079757000
     0.744968190  0.245292510  0.079912020
     0.744399040  0.995734540  0.080086520
     0.494606230  0.245668480  0.079925030
     0.994909650  0.995141090  0.080370220
     0.328405550  0.328340260  0.157427750
     0.077843280  0.578290320  0.156736990
     0.077896300  0.328290980  0.157415140
     0.827923090  0.578092060  0.157264830
     0.578112720  0.078729860  0.157883490
     0.577982530  0.828690040  0.157686350
     0.327854750  0.079003320  0.157716270
     0.827731120  0.829216760  0.157541980
     0.578658210  0.578369390  0.157179200
     0.579237880  0.328147670  0.157325500
     0.328138340  0.578643740  0.156832740
     0.828847000  0.327596140  0.157623420
     0.327288850  0.830166460  0.157062260
     0.077969700  0.078594060  0.157880480
     0.078361120  0.828059940  0.158037190
     0.828423700  0.078303940  0.158021880
     0.412700580  0.410053240  0.235549370
     0.411660710  0.160701590  0.237002150
     0.160228220  0.410262640  0.235478430
     0.661829930  0.161130560  0.237140260
     0.161436620  0.661090370  0.235816250
     0.910952570  0.911689640  0.237245770
     0.909418130  0.662257220  0.235494510
     0.661134410  0.911775870  0.237046830
     0.161217330  0.160888470  0.237003850
     0.910828610  0.411309060  0.236739570
     0.911441150  0.161227600  0.237271830
     0.662423040  0.411090420  0.236682920
     0.411334860  0.912079370  0.236845490
     0.411944570  0.663274490  0.235126830
     0.161502300  0.912057030  0.237010390
     0.661450500  0.661835540  0.236769930
     0.563895260  0.378548520  0.331641770
     0.458252560  0.562705380  0.301339160
     0.246734920  0.506807930  0.329728720
     0.103747870  0.643806910  0.329091670
     0.425737690  0.531997650  0.329419980
     0.150922360  0.548287670  0.317352850
     0.607047860  0.343447830  0.366426830
     0.331041730  0.474932220  0.394201180
     0.468095450  0.467624560  0.393646910

  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)
     0.030065516 -0.017358332  0.000000000     0.333333333 -0.000000000  0.000000000
     0.000000000  0.034716666  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.034420550     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.034716666  0.034716666  0.034420550

  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  0.970587
  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
    11.086898910  0.000000000  0.000000000     0.090196547 -0.052074996  0.000000000
     5.543449090  9.601536320  0.000000000     0.000000000  0.104149999  0.000000000
     0.000000000  0.000000000 29.052412180     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086898910 11.086898913 29.052412180     0.104149999  0.104149999  0.034420550


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.03006552 -0.01735833  0.00000000       0.222
   0.03006552  0.01735833  0.00000000       0.222
   0.00000000  0.03471667  0.00000000       0.222
  -0.03006552  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) 
   0.66078598  0.66304107  0.00069319
   0.41102179  0.91306088  0.00054268
   0.41096367  0.66312800  0.00070073
   0.16078430  0.91310171  0.00092619
   0.91076311  0.41292161  0.00072981
   0.91112391  0.16272814  0.00105466
   0.66103181  0.41291825  0.00079938
   0.16099642  0.16301688  0.00071668
   0.91083349  0.91303557  0.00108123
   0.91055589  0.66319225  0.00057958
   0.66076231  0.91298647  0.00078250
   0.16080374  0.66309411  0.00057971
   0.66101798  0.16272396  0.00092172
   0.41113770  0.41281079  0.00071493
   0.41104544  0.16280983  0.00088638
   0.16095246  0.41284739  0.00058004
   0.74437599  0.74584969  0.07977752
   0.74470475  0.49551726  0.07979185
   0.49444330  0.74618018  0.07966872
   0.99442002  0.49578311  0.07942870
   0.49458084  0.99574693  0.07997409
   0.24478380  0.24591911  0.07984095
   0.24462300  0.99627635  0.07967374
   0.99505012  0.24550189  0.07992073
   0.49463998  0.49577128  0.07959320
   0.24431795  0.74586212  0.07964611
   0.24454545  0.49561882  0.07941667
   0.99456246  0.74562242  0.07975700
   0.74496819  0.24529251  0.07991202
   0.74439904  0.99573454  0.08008652
   0.49460623  0.24566848  0.07992503
   0.99490965  0.99514109  0.08037022
   0.32840555  0.32834026  0.15742775
   0.07784328  0.57829032  0.15673699
   0.07789630  0.32829098  0.15741514
   0.82792309  0.57809206  0.15726483
   0.57811272  0.07872986  0.15788349
   0.57798253  0.82869004  0.15768635
   0.32785475  0.07900332  0.15771627
   0.82773112  0.82921676  0.15754198
   0.57865821  0.57836939  0.15717920
   0.57923788  0.32814767  0.15732550
   0.32813834  0.57864374  0.15683274
   0.82884700  0.32759614  0.15762342
   0.32728885  0.83016646  0.15706226
   0.07796970  0.07859406  0.15788048
   0.07836112  0.82805994  0.15803719
   0.82842370  0.07830394  0.15802188
   0.41270058  0.41005324  0.23554937
   0.41166071  0.16070159  0.23700215
   0.16022822  0.41026264  0.23547843
   0.66182993  0.16113056  0.23714026
   0.16143662  0.66109037  0.23581625
   0.91095257  0.91168964  0.23724577
   0.90941813  0.66225722  0.23549451
   0.66113441  0.91177587  0.23704683
   0.16121733  0.16088847  0.23700385
   0.91082861  0.41130906  0.23673957
   0.91144115  0.16122760  0.23727183
   0.66242304  0.41109042  0.23668292
   0.41133486  0.91207937  0.23684549
   0.41194457  0.66327449  0.23512683
   0.16150230  0.91205703  0.23701039
   0.66145050  0.66183554  0.23676993
   0.56389526  0.37854852  0.33164177
   0.45825256  0.56270538  0.30133916
   0.24673492  0.50680793  0.32972872
   0.10374787  0.64380691  0.32909167
   0.42573769  0.53199765  0.32941998
   0.15092236  0.54828767  0.31735285
   0.60704786  0.34344783  0.36642683
   0.33104173  0.47493222  0.39420118
   0.46809545  0.46762456  0.39364691
 
 position of ions in cartesian coordinates  (Angst):
  11.00160178  6.36621292  0.02013884
   9.61846354  8.76678720  0.01576616
   8.23232897  6.36704758  0.02035790
   6.84433212  8.76717923  0.02690805
  12.38654845  3.96468184  0.02120274
  11.00361384  1.56244015  0.03064042
   9.61778415  3.96464957  0.02322392
   2.68862681  1.56521249  0.02082128
  15.15968503  8.76654419  0.03141234
  13.77161358  6.36766448  0.01683820
  12.38689895  8.76607275  0.02273351
   5.45864325  6.36672218  0.01684197
   8.23069151  1.56240001  0.02677819
   6.84663772  3.96361779  0.02077044
   5.45974724  1.56322450  0.02575148
   4.07306214  3.96396921  0.01685156
  12.38740114  7.16130289  2.31772939
  11.00334099  4.75772697  2.31814571
   9.61825472  7.16447610  2.31456849
  13.77338267  4.76027954  2.30759533
  11.00324019  9.56070031  2.32344023
   4.07713331  2.36120127  2.31957219
   8.23491770  9.56578356  2.31471433
  12.39294732  2.35719531  2.32188999
   8.23230631  4.76016595  2.31237445
   6.84337710  7.16142223  2.31391162
   5.45868838  4.75870210  2.30724583
  15.15993338  7.15912075  2.31713324
   9.61915356  2.35518494  2.32163694
  13.77288063  9.56058135  2.32670659
   6.84549998  2.35879483  2.32201492
  16.54697668  9.55488332  2.33494876
   5.46113665  3.15257093  4.57365588
   4.06876352  5.55247551  4.55358764
   2.68349274  3.15209777  4.57328953
  12.38372351  5.55057191  4.56892266
   6.84591226  0.75592761  4.58689623
  11.00183493  7.95669752  4.58116884
   4.07284335  0.75855325  4.58203808
  13.77369215  7.96175484  4.57697454
   9.62168635  5.55323470  4.56643490
   8.24102172  3.15072177  4.57068527
   6.84571872  5.55586889  4.55636941
  11.00535543  3.14542624  4.57934057
   8.23060390  7.97087342  4.56303752
   1.30012435  0.75462372  4.58680878
   5.45908994  7.95064759  4.59136158
   9.61872372  0.75183812  4.59091679
   6.84867887  3.93714108  6.84327739
   5.45488176  1.54298215  6.88548415
   4.05070414  3.93915164  6.84121641
   8.23086059  1.54710092  6.88949658
   5.45455230  6.34748320  6.85103089
  15.15354416  8.75362119  6.89256190
  13.75381606  6.35868675  6.84168357
  12.38431349  8.75444913  6.88678221
   2.67927728  1.54477649  6.88553354
  12.37833556  3.94919888  6.87785557
  10.99881288  1.54803266  6.89331900
   9.62307609  3.94709960  6.87620975
   9.61649356  8.75736320  6.88093280
   8.24401617  6.36845411  6.83100158
   6.84650139  8.75714870  6.88572354
  11.00228645  6.35463798  6.87873760
   8.35031419  3.63464736  9.63499340
   8.19992843  5.40283614  8.75462948
   5.54498907  4.86613475  9.57941468
   4.71915298  6.18153543  9.56090684
   7.66921262  5.10799476  9.57044504
   4.71266573  5.26440398  9.21986580
   8.63416382  3.29762681 10.64558330
   6.30298878  4.56007896 11.45249516
   7.78197988  4.48991420 11.43639228
 


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


 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         4619 (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  :  8992
 total energy-change (2. order) : 0.4220624E+04  (-0.2537940E+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   238,
 dipolmoment           0.000000      0.000000     -0.000331 electrons x Angstroem
 Tr[quadrupol]    -14370.490488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.005091 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65740579
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404126.48985567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.20554749
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =        -0.00229920
  eigenvalues    EBANDS =      2479.65750070
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4220.62375328 eV

  energy without entropy =     4220.62605248  energy(sigma->0) =     4220.62451968


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




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


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

 eigenvalue-minimisations  : 10992
 total energy-change (2. order) :-0.4323516E+04  (-0.3920498E+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   238,
 dipolmoment           0.000000      0.000000     -0.000331 electrons x Angstroem
 Tr[quadrupol]    -14370.490488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.005091 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65740579
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404126.48985567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.20554749
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00194715
  eigenvalues    EBANDS =     -1843.86240973
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.89191080 eV

  energy without entropy =     -102.89385795  energy(sigma->0) =     -102.89255985


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




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


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

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) :-0.3229613E+03  (-0.3019699E+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   238,
 dipolmoment           0.000000      0.000000     -0.000331 electrons x Angstroem
 Tr[quadrupol]    -14370.490488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.005091 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65740579
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404126.48985567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.20554749
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00905290
  eigenvalues    EBANDS =     -2166.83077380
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -425.85316912 eV

  energy without entropy =     -425.86222202  energy(sigma->0) =     -425.85618675


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




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


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

 eigenvalue-minimisations  : 10832
 total energy-change (2. order) :-0.8684288E+01  (-0.8570352E+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   238,
 dipolmoment           0.000000      0.000000     -0.000331 electrons x Angstroem
 Tr[quadrupol]    -14370.490488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.005091 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65740579
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404126.48985567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.20554749
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01045628
  eigenvalues    EBANDS =     -2175.51646544
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.53745738 eV

  energy without entropy =     -434.54791366  energy(sigma->0) =     -434.54094281


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




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


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

 eigenvalue-minimisations  : 11032
 total energy-change (2. order) :-0.2966725E+00  (-0.2958741E+00)
 number of electron     674.0000009 magnetization      69.8654869
 augmentation part      188.2488330 magnetization      53.6687513

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   238,
 dipolmoment           0.000000      0.000000     -0.000331 electrons x Angstroem
 Tr[quadrupol]    -14370.490488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.005091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97107E+01    rms(broyden)= 0.97103E+01
  rms(prec ) = 0.97895E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65740579
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404126.48985567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.20554749
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01046178
  eigenvalues    EBANDS =     -2175.81314344
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.83412988 eV

  energy without entropy =     -434.84459166  energy(sigma->0) =     -434.83761714


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




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


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

 eigenvalue-minimisations  :  9695
 total energy-change (2. order) : 0.4636879E+02  (-0.1092606E+02)
 number of electron     674.0000010 magnetization      67.6508352
 augmentation part      199.8630446 magnetization      50.3681832

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   247,
 dipolmoment           0.000000      0.000000      0.862937 electrons x Angstroem
 Tr[quadrupol]    -14357.772283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021785 eV
 added-field ion interaction          9.907035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76107E+01    rms(broyden)= 0.76098E+01
  rms(prec ) = 0.82958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  0.7806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.53756459
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403288.63506336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.90336212
  PAW double counting   =     51835.95776640   -50127.77608703
  entropy T*S    EENTRO =        -0.00170263
  eigenvalues    EBANDS =     -2892.19471046
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.46533990 eV

  energy without entropy =     -388.46363727  energy(sigma->0) =     -388.46477236


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




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


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

 eigenvalue-minimisations  : 11239
 total energy-change (2. order) :-0.4020041E+03  (-0.3904112E+02)
 number of electron     674.0000008 magnetization      66.3511438
 augmentation part      182.0097550 magnetization      46.2468185

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -6.555910 electrons x Angstroem
 Tr[quadrupol]    -14374.890639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.257372 eV
 added-field ion interaction       -133.946620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14921E+02    rms(broyden)= 0.14921E+02
  rms(prec ) = 0.20213E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5235
  0.9169  0.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1218.44832193
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -404071.05010918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.62930640
  PAW double counting   =     54918.28854929   -53235.77295371
  entropy T*S    EENTRO =        -0.00932695
  eigenvalues    EBANDS =     -2330.74676484
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -790.46944660 eV

  energy without entropy =     -790.46011964  energy(sigma->0) =     -790.46633761


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




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


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

 eigenvalue-minimisations  :  9985
 total energy-change (2. order) : 0.3081302E+03  (-0.9943331E+01)
 number of electron     674.0000010 magnetization      62.9968789
 augmentation part      195.0131199 magnetization      52.6784305

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      1.100129 electrons x Angstroem
 Tr[quadrupol]    -14375.660943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035407 eV
 added-field ion interaction         29.041921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85279E+01    rms(broyden)= 0.85275E+01
  rms(prec ) = 0.96036E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  1.2982  0.3322  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1382.65882918
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403930.59535789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.52151997
  PAW double counting   =     56567.39292868   -54906.37438664
  entropy T*S    EENTRO =         0.01136657
  eigenvalues    EBANDS =     -2304.69770324
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -482.33927290 eV

  energy without entropy =     -482.35063947  energy(sigma->0) =     -482.34306175


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




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


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

 eigenvalue-minimisations  : 10264
 total energy-change (2. order) : 0.6255420E+02  (-0.7239762E+01)
 number of electron     674.0000010 magnetization      59.8387675
 augmentation part      200.2141100 magnetization      51.2581849

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.706484 electrons x Angstroem
 Tr[quadrupol]    -14353.377265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.014602 eV
 added-field ion interaction        -14.434485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60436E+01    rms(broyden)= 0.60434E+01
  rms(prec ) = 0.82412E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  1.7523  0.6427  0.3248  0.1155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.20322773
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403205.84789942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.97767226
  PAW double counting   =     59637.25143958   -58011.46735448
  entropy T*S    EENTRO =         0.00243326
  eigenvalues    EBANDS =     -2894.64812003
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -419.78507064 eV

  energy without entropy =     -419.78750390  energy(sigma->0) =     -419.78588173


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




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


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

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.5455662E+02  (-0.2951610E+01)
 number of electron     674.0000010 magnetization      57.6792053
 augmentation part      200.1424628 magnetization      41.7176109

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -1.047812 electrons x Angstroem
 Tr[quadrupol]    -14377.721910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032119 eV
 added-field ion interaction        -27.660833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22401E+01    rms(broyden)= 0.22398E+01
  rms(prec ) = 0.24042E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  1.9990  0.5869  0.5869  0.3156  0.1163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1325.95936251
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403804.65474287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.89743591
  PAW double counting   =     60602.40203324   -58976.12577686
  entropy T*S    EENTRO =        -0.02795515
  eigenvalues    EBANDS =     -2234.42233302
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -365.22844577 eV

  energy without entropy =     -365.20049062  energy(sigma->0) =     -365.21912738


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




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


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

 eigenvalue-minimisations  : 10194
 total energy-change (2. order) :-0.4229885E+01  (-0.1259357E+01)
 number of electron     674.0000010 magnetization      56.4306188
 augmentation part      201.4789116 magnetization      41.2001813

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.172007 electrons x Angstroem
 Tr[quadrupol]    -14371.707237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000866 eV
 added-field ion interaction          5.567157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19310E+01    rms(broyden)= 0.19304E+01
  rms(prec ) = 0.20884E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  2.0855  0.5762  0.5762  0.5441  0.3129  0.1164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.21860610
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403646.08301724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.89321846
  PAW double counting   =     61308.39407439   -59689.99868388
  entropy T*S    EENTRO =        -0.01189307
  eigenvalues    EBANDS =     -2418.61416568
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.45833046 eV

  energy without entropy =     -369.44643739  energy(sigma->0) =     -369.45436611


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




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


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

 eigenvalue-minimisations  : 10298
 total energy-change (2. order) :-0.1203550E+01  (-0.3594647E+00)
 number of electron     674.0000010 magnetization      54.8020838
 augmentation part      201.2237683 magnetization      37.9698330

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.486365 electrons x Angstroem
 Tr[quadrupol]    -14371.747743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006920 eV
 added-field ion interaction         15.741633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15603E+01    rms(broyden)= 0.15602E+01
  rms(prec ) = 0.18098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  2.1089  0.7073  0.7073  0.6229  0.1163  0.3252  0.2728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1369.38702711
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403660.20115412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.33376654
  PAW double counting   =     61440.56665037   -59822.12655969
  entropy T*S    EENTRO =         0.00188469
  eigenvalues    EBANDS =     -2415.36702578
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -370.66188042 eV

  energy without entropy =     -370.66376511  energy(sigma->0) =     -370.66250865


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




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


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

 eigenvalue-minimisations  : 10179
 total energy-change (2. order) :-0.2363553E+01  (-0.2211099E+00)
 number of electron     674.0000010 magnetization      53.2663262
 augmentation part      200.9194322 magnetization      37.3760604

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.419187 electrons x Angstroem
 Tr[quadrupol]    -14369.477442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005141 eV
 added-field ion interaction         12.316667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12634E+01    rms(broyden)= 0.12633E+01
  rms(prec ) = 0.13337E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  1.9876  0.8878  0.8878  0.5550  0.5550  0.1163  0.3037  0.2426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.96384088
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403639.49589934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.54653339
  PAW double counting   =     61478.55298886   -59859.24856479
  entropy T*S    EENTRO =        -0.00264434
  eigenvalues    EBANDS =     -2434.08521869
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -373.02543357 eV

  energy without entropy =     -373.02278923  energy(sigma->0) =     -373.02455212


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




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


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

 eigenvalue-minimisations  : 10329
 total energy-change (2. order) :-0.5638123E+01  (-0.2091293E+00)
 number of electron     674.0000010 magnetization      51.5872062
 augmentation part      200.6969323 magnetization      35.6220396

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.282952 electrons x Angstroem
 Tr[quadrupol]    -14368.933166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002342 eV
 added-field ion interaction         16.755981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12844E+01    rms(broyden)= 0.12844E+01
  rms(prec ) = 0.13861E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  1.8331  1.0596  1.0596  0.5791  0.5791  0.1163  0.3067  0.2392  0.2392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1370.40595374
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403629.15747820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       365.72983154
  PAW double counting   =     61351.28884423   -59729.89897113
  entropy T*S    EENTRO =        -0.00203612
  eigenvalues    EBANDS =     -2452.77323062
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -378.66355609 eV

  energy without entropy =     -378.66151997  energy(sigma->0) =     -378.66287738


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




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


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

 eigenvalue-minimisations  : 10342
 total energy-change (2. order) :-0.2974414E+01  (-0.1352953E+00)
 number of electron     674.0000010 magnetization      48.8996567
 augmentation part      200.4818161 magnetization      33.4231694

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.340703 electrons x Angstroem
 Tr[quadrupol]    -14369.244074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003396 eV
 added-field ion interaction         11.027164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93654E+00    rms(broyden)= 0.93652E+00
  rms(prec ) = 0.97108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  1.7134  1.7134  0.9703  0.5947  0.5947  0.6079  0.1163  0.3081  0.3081  0.2067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.67608318
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403649.91525453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.79545252
  PAW double counting   =     61216.89945553   -59593.58171521
  entropy T*S    EENTRO =        -0.00419655
  eigenvalues    EBANDS =     -2429.25132539
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.63796998 eV

  energy without entropy =     -381.63377343  energy(sigma->0) =     -381.63657113


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




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


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

 eigenvalue-minimisations  : 10849
 total energy-change (2. order) :-0.5614492E+01  (-0.1338500E+00)
 number of electron     674.0000010 magnetization      47.1600975
 augmentation part      200.3845247 magnetization      32.2284750

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000      0.515031 electrons x Angstroem
 Tr[quadrupol]    -14368.742605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007760 eV
 added-field ion interaction         10.522817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82826E+00    rms(broyden)= 0.82823E+00
  rms(prec ) = 0.86839E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  1.8356  1.8356  0.8005  0.8005  0.5974  0.5974  0.1163  0.3891  0.3257  0.2707
  0.2080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.16737205
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403652.26937987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       359.71521969
  PAW double counting   =     61258.56844906   -59635.90526039
  entropy T*S    EENTRO =        -0.00614655
  eigenvalues    EBANDS =     -2427.26624673
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -387.25246227 eV

  energy without entropy =     -387.24631571  energy(sigma->0) =     -387.25041341


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




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


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

 eigenvalue-minimisations  : 10318
 total energy-change (2. order) :-0.2724397E+01  (-0.5529582E-01)
 number of electron     674.0000010 magnetization      43.9624189
 augmentation part      200.3810853 magnetization      29.2931610

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.510808 electrons x Angstroem
 Tr[quadrupol]    -14368.780060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007633 eV
 added-field ion interaction         22.628960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61476E+00    rms(broyden)= 0.61475E+00
  rms(prec ) = 0.62820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7381
  1.9889  1.9889  0.9248  0.9248  0.6095  0.6095  0.6203  0.1163  0.3044  0.2920
  0.2723  0.2049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1376.27364090
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403643.46431691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       357.52708849
  PAW double counting   =     61282.55582155   -59660.49245940
  entropy T*S    EENTRO =        -0.00869677
  eigenvalues    EBANDS =     -2448.11146741
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.97685907 eV

  energy without entropy =     -389.96816230  energy(sigma->0) =     -389.97396015


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




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


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

 eigenvalue-minimisations  : 11372
 total energy-change (2. order) :-0.4622271E+01  (-0.1222247E+00)
 number of electron     674.0000010 magnetization      41.3292667
 augmentation part      200.3817974 magnetization      27.8853208

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.468620 electrons x Angstroem
 Tr[quadrupol]    -14368.985549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006424 eV
 added-field ion interaction         26.352716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62519E+00    rms(broyden)= 0.62519E+00
  rms(prec ) = 0.66606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2093  2.2093  1.0734  1.0734  0.5811  0.5811  0.6001  0.5398  0.1163  0.3094
  0.3094  0.2442  0.2062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1379.99860630
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403643.70862231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       354.42641823
  PAW double counting   =     61221.54337241   -59599.42055393
  entropy T*S    EENTRO =        -0.01929530
  eigenvalues    EBANDS =     -2453.16258550
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -394.59912965 eV

  energy without entropy =     -394.57983434  energy(sigma->0) =     -394.59269788


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




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


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

 eigenvalue-minimisations  : 11393
 total energy-change (2. order) :-0.2674303E+01  (-0.7755145E-01)
 number of electron     674.0000010 magnetization      37.0827695
 augmentation part      200.3306539 magnetization      24.7043707

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.429380 electrons x Angstroem
 Tr[quadrupol]    -14369.621741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005394 eV
 added-field ion interaction         24.146085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62335E+00    rms(broyden)= 0.62334E+00
  rms(prec ) = 0.65658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8296
  2.7377  2.4874  1.2756  1.2756  0.5898  0.5898  0.6195  0.6195  0.1163  0.3135
  0.3135  0.2529  0.2044  0.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1377.79300633
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403659.33928881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       352.81405769
  PAW double counting   =     61148.85915979   -59526.17397267
  entropy T*S    EENTRO =        -0.01879712
  eigenvalues    EBANDS =     -2436.95112804
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -397.27343236 eV

  energy without entropy =     -397.25463524  energy(sigma->0) =     -397.26716665


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




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


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

 eigenvalue-minimisations  : 12244
 total energy-change (2. order) :-0.4151823E+01  (-0.1453511E+00)
 number of electron     674.0000010 magnetization      32.9740402
 augmentation part      200.2391438 magnetization      22.0482636

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.353238 electrons x Angstroem
 Tr[quadrupol]    -14370.984788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003650 eV
 added-field ion interaction         19.864236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50270E+00    rms(broyden)= 0.50269E+00
  rms(prec ) = 0.51623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  3.7094  2.2896  1.4029  1.4029  0.5984  0.5984  0.5935  0.5935  0.5552  0.1163
  0.3032  0.3032  0.2570  0.2052  0.2018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1373.51290008
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403689.75180893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       349.97124595
  PAW double counting   =     61040.08486274   -59416.45940188
  entropy T*S    EENTRO =        -0.01568936
  eigenvalues    EBANDS =     -2404.51089441
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -401.42525535 eV

  energy without entropy =     -401.40956600  energy(sigma->0) =     -401.42002557


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




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


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

 eigenvalue-minimisations  : 12095
 total energy-change (2. order) :-0.3982760E+01  (-0.1148193E+00)
 number of electron     674.0000010 magnetization      26.6632728
 augmentation part      200.0813448 magnetization      17.0798419

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000      0.262112 electrons x Angstroem
 Tr[quadrupol]    -14372.288938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002010 eV
 added-field ion interaction         13.957756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43930E+00    rms(broyden)= 0.43929E+00
  rms(prec ) = 0.45179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9482
  4.8287  2.2641  1.5385  1.5385  0.7333  0.7333  0.5909  0.5909  0.6063  0.1163
  0.3645  0.3058  0.3058  0.2503  0.2061  0.1982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.60806109
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403716.54822726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.85590534
  PAW double counting   =     60979.02776154   -59354.93924920
  entropy T*S    EENTRO =        -0.01232773
  eigenvalues    EBANDS =     -2373.14346917
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -405.40801492 eV

  energy without entropy =     -405.39568719  energy(sigma->0) =     -405.40390568


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




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


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

 eigenvalue-minimisations  : 13130
 total energy-change (2. order) :-0.4507068E+01  (-0.2083722E+00)
 number of electron     674.0000010 magnetization      23.0780826
 augmentation part      199.9271255 magnetization      16.2905993

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.037225 electrons x Angstroem
 Tr[quadrupol]    -14374.244032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          1.538004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54004E+00    rms(broyden)= 0.54002E+00
  rms(prec ) = 0.56780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9452
  5.3321  2.3256  1.5731  1.5731  0.7625  0.7625  0.5882  0.5882  0.5958  0.1163
  0.3880  0.3059  0.3059  0.2468  0.2087  0.1976  0.1976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1355.19027811
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403746.45207794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.13107843
  PAW double counting   =     60909.54551291   -59285.35808072
  entropy T*S    EENTRO =        -0.02733785
  eigenvalues    EBANDS =     -2331.68798634
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.91508294 eV

  energy without entropy =     -409.88774509  energy(sigma->0) =     -409.90597032


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




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


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

 eigenvalue-minimisations  : 11630
 total energy-change (2. order) :-0.1232009E+01  (-0.5234435E-01)
 number of electron     674.0000010 magnetization      22.6425187
 augmentation part      199.8935024 magnetization      17.4660401

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -0.128468 electrons x Angstroem
 Tr[quadrupol]    -14375.612959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000483 eV
 added-field ion interaction         -4.924583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53750E+00    rms(broyden)= 0.53749E+00
  rms(prec ) = 0.57289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8966
  5.2970  2.3155  1.5701  1.5701  0.7638  0.7638  0.5885  0.5885  0.5976  0.1163
  0.3950  0.3055  0.3055  0.2455  0.2245  0.2049  0.1981  0.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.72724932
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403764.54330935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.15214493
  PAW double counting   =     60848.10845972   -59223.71062016
  entropy T*S    EENTRO =        -0.02901775
  eigenvalues    EBANDS =     -2307.59552918
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.14709200 eV

  energy without entropy =     -411.11807425  energy(sigma->0) =     -411.13741942


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




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


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

 eigenvalue-minimisations  : 10632
 total energy-change (2. order) : 0.1093915E+00  (-0.3180560E-02)
 number of electron     674.0000010 magnetization      23.1927481
 augmentation part      199.8887235 magnetization      18.2342301

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.149630 electrons x Angstroem
 Tr[quadrupol]    -14375.843246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000655 eV
 added-field ion interaction         -5.289329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52638E+00    rms(broyden)= 0.52638E+00
  rms(prec ) = 0.55940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8814
  5.2477  2.2985  1.5612  1.5612  0.5396  0.7758  0.7758  0.5882  0.5882  0.5945
  0.4172  0.1163  0.3040  0.3040  0.2561  0.2561  0.2053  0.1989  0.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.36233055
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403767.23648777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.28646010
  PAW double counting   =     60839.91666259   -59215.48898474
  entropy T*S    EENTRO =        -0.02855529
  eigenvalues    EBANDS =     -2304.59265642
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.03770051 eV

  energy without entropy =     -411.00914522  energy(sigma->0) =     -411.02818208


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




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


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

 eigenvalue-minimisations  : 10212
 total energy-change (2. order) : 0.2003059E+00  (-0.9380968E-03)
 number of electron     674.0000010 magnetization      25.8954172
 augmentation part      199.8999271 magnetization      20.6035804

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.131370 electrons x Angstroem
 Tr[quadrupol]    -14375.577745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000505 eV
 added-field ion interaction         -4.643862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51960E+00    rms(broyden)= 0.51960E+00
  rms(prec ) = 0.55711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9276
  5.3288  2.2487  1.7774  1.5441  1.5441  0.8166  0.8166  0.5865  0.5865  0.5753
  0.4292  0.4292  0.1163  0.3102  0.3102  0.3080  0.2511  0.2060  0.1979  0.1700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.00794808
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403763.69246975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.46461098
  PAW double counting   =     60848.77872527   -59224.38199089
  entropy T*S    EENTRO =        -0.02949923
  eigenvalues    EBANDS =     -2308.72824951
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.83739457 eV

  energy without entropy =     -410.80789534  energy(sigma->0) =     -410.82756149


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




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


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

 eigenvalue-minimisations  : 12909
 total energy-change (2. order) : 0.5658533E+00  (-0.1264095E-01)
 number of electron     674.0000010 magnetization      28.8522992
 augmentation part      199.9389068 magnetization      21.8129161

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.069644 electrons x Angstroem
 Tr[quadrupol]    -14374.578981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000142 eV
 added-field ion interaction         -2.461896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47533E+00    rms(broyden)= 0.47532E+00
  rms(prec ) = 0.52157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0300
  6.0691  3.3683  2.1397  1.5750  1.5750  0.8885  0.8885  0.5830  0.5830  0.5988
  0.5988  0.6018  0.1163  0.3509  0.3058  0.3058  0.2607  0.2521  0.2060  0.1978
  0.1654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1351.19027648
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403751.84523717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.06125490
  PAW double counting   =     60887.11135732   -59262.77915036
  entropy T*S    EENTRO =        -0.02554002
  eigenvalues    EBANDS =     -2322.72803291
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.27154131 eV

  energy without entropy =     -410.24600128  energy(sigma->0) =     -410.26302796


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




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


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

 eigenvalue-minimisations  : 14670
 total energy-change (2. order) :-0.2005278E+00  (-0.2152778E-01)
 number of electron     674.0000010 magnetization      32.4949957
 augmentation part      199.9267700 magnetization      23.7949114

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.050449 electrons x Angstroem
 Tr[quadrupol]    -14374.431237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000074 eV
 added-field ion interaction         -1.632832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50224E+00    rms(broyden)= 0.50223E+00
  rms(prec ) = 0.52116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1012
  6.1380  5.3348  2.1536  1.5958  1.5958  0.9306  0.9306  0.5851  0.5851  0.6503
  0.6503  0.5944  0.1163  0.3934  0.3021  0.3021  0.3060  0.2535  0.2391  0.2060
  0.1979  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1352.01940789
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403755.69084934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.22135020
  PAW double counting   =     60939.20686701   -59315.05029747
  entropy T*S    EENTRO =        -0.00806465
  eigenvalues    EBANDS =     -2319.91401324
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.47206912 eV

  energy without entropy =     -410.46400447  energy(sigma->0) =     -410.46938090


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




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


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

 eigenvalue-minimisations  : 13756
 total energy-change (2. order) : 0.3619231E+00  (-0.1208186E-01)
 number of electron     674.0000010 magnetization      31.6945973
 augmentation part      199.9197755 magnetization      21.8928956

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.010079 electrons x Angstroem
 Tr[quadrupol]    -14373.793398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.296157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61932E+00    rms(broyden)= 0.61931E+00
  rms(prec ) = 0.62910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0410
  6.2927  4.8072  2.1384  1.6004  1.6004  0.9306  0.9306  0.5849  0.5849  0.6467
  0.6467  0.5970  0.1163  0.3949  0.3078  0.3027  0.3027  0.2532  0.2404  0.2060
  0.1979  0.1649  0.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.35615485
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403749.87662595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.89253680
  PAW double counting   =     60976.80875655   -59352.71014916
  entropy T*S    EENTRO =        -0.00781959
  eigenvalues    EBANDS =     -2327.31652998
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.11014601 eV

  energy without entropy =     -410.10232643  energy(sigma->0) =     -410.10753948


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




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


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

 eigenvalue-minimisations  : 10327
 total energy-change (2. order) :-0.3893360E+00  (-0.6610958E-03)
 number of electron     674.0000010 magnetization      23.8654387
 augmentation part      199.9175247 magnetization      14.2502533

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.026684 electrons x Angstroem
 Tr[quadrupol]    -14374.028520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction         -0.784036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59511E+00    rms(broyden)= 0.59511E+00
  rms(prec ) = 0.60625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0756
  8.9570  1.7659  1.7659  2.0961  1.7040  1.7040  0.9684  0.9684  0.5855  0.5855
  0.6584  0.6584  0.5230  0.5110  0.1163  0.3347  0.3066  0.3066  0.2580  0.2511
  0.2060  0.1978  0.2208  0.1651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1352.86825817
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403752.64064228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.46272700
  PAW double counting   =     60970.01912128   -59345.91665900
  entropy T*S    EENTRO =        -0.00863637
  eigenvalues    EBANDS =     -2324.02718129
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -410.49948203 eV

  energy without entropy =     -410.49084565  energy(sigma->0) =     -410.49660324


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




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


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

 eigenvalue-minimisations  : 16276
 total energy-change (2. order) :-0.1226737E+01  (-0.4731515E-01)
 number of electron     674.0000010 magnetization      17.3616610
 augmentation part      199.8892117 magnetization      10.3462519

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   249,
 dipolmoment           0.000000      0.000000     -0.250582 electrons x Angstroem
 Tr[quadrupol]    -14376.896115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001837 eV
 added-field ion interaction         -4.372112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50072E+00    rms(broyden)= 0.50071E+00
  rms(prec ) = 0.51505E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1943
 11.8212  2.0227  2.0227  2.0905  1.8047  1.8047  1.0143  1.0143  0.6744  0.6744
  0.5853  0.5853  0.5167  0.5167  0.1163  0.3960  0.3077  0.3077  0.3116  0.2536
  0.2481  0.2060  0.1983  0.1983  0.1651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.27836598
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403783.54047255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.97753946
  PAW double counting   =     60902.21493726   -59278.22439673
  entropy T*S    EENTRO =        -0.02266165
  eigenvalues    EBANDS =     -2289.15306141
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.72621917 eV

  energy without entropy =     -411.70355752  energy(sigma->0) =     -411.71866529


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




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


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

 eigenvalue-minimisations  : 15780
 total energy-change (2. order) :-0.9639007E+00  (-0.3001823E-01)
 number of electron     674.0000010 magnetization       9.3750545
 augmentation part      199.8488943 magnetization       5.4552705

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.393628 electrons x Angstroem
 Tr[quadrupol]    -14378.561575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004533 eV
 added-field ion interaction        -23.310005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55853E+00    rms(broyden)= 0.55851E+00
  rms(prec ) = 0.56554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3099
 15.1637  2.0754  2.0754  2.0244  1.9229  1.9229  1.0392  1.0392  0.6988  0.6988
  0.5832  0.5832  0.5269  0.5269  0.5326  0.1163  0.3655  0.3047  0.3047  0.2907
  0.2525  0.2452  0.2060  0.1650  0.1975  0.1962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1330.33777671
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403805.07260342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.84065692
  PAW double counting   =     60851.04482471   -59227.24659317
  entropy T*S    EENTRO =        -0.02655505
  eigenvalues    EBANDS =     -2248.31115703
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.69011987 eV

  energy without entropy =     -412.66356481  energy(sigma->0) =     -412.68126818


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




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


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

 eigenvalue-minimisations  : 15524
 total energy-change (2. order) :-0.6115277E+00  (-0.2537151E-01)
 number of electron     674.0000010 magnetization       6.0650158
 augmentation part      199.8634559 magnetization       4.8169488

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.513269 electrons x Angstroem
 Tr[quadrupol]    -14379.926153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007707 eV
 added-field ion interaction        -38.051938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43690E+00    rms(broyden)= 0.43688E+00
  rms(prec ) = 0.44520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3057
 16.1752  2.0557  2.0557  2.0157  1.9324  1.9324  1.0409  1.0409  0.7098  0.7098
  0.5823  0.5823  0.5288  0.5288  0.5296  0.3749  0.1163  0.3026  0.3026  0.2926
  0.2527  0.2456  0.2059  0.1976  0.2021  0.1653  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1315.59266969
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403812.59377092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.00739289
  PAW double counting   =     60818.38456262   -59195.10039540
  entropy T*S    EENTRO =         0.01539458
  eigenvalues    EBANDS =     -2225.35103148
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -413.30164755 eV

  energy without entropy =     -413.31704212  energy(sigma->0) =     -413.30677907


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




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


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

 eigenvalue-minimisations  : 12684
 total energy-change (2. order) :-0.6670462E+00  (-0.4015266E-02)
 number of electron     674.0000010 magnetization       5.9742589
 augmentation part      199.9078862 magnetization       5.0047915

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   270,
 dipolmoment           0.000000      0.000000     -0.549446 electrons x Angstroem
 Tr[quadrupol]    -14380.256813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008832 eV
 added-field ion interaction        -44.012623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28612E+00    rms(broyden)= 0.28612E+00
  rms(prec ) = 0.29425E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2627
 16.1919  2.0561  2.0561  2.0147  1.9339  1.9339  1.0414  1.0414  0.7102  0.7102
  0.5824  0.5824  0.5234  0.5234  0.5260  0.3740  0.1163  0.3031  0.3031  0.2921
  0.2526  0.2452  0.2060  0.1976  0.1968  0.1650  0.1385  0.1385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1309.63086008
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403810.47421896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.24276964
  PAW double counting   =     60804.61098293   -59181.53162252
  entropy T*S    EENTRO =         0.01395234
  eigenvalues    EBANDS =     -2221.20494767
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -413.96869370 eV

  energy without entropy =     -413.98264604  energy(sigma->0) =     -413.97334448


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




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


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

 eigenvalue-minimisations  : 10351
 total energy-change (2. order) :-0.7452404E-01  (-0.2229021E-03)
 number of electron     674.0000010 magnetization       6.4472342
 augmentation part      199.9125254 magnetization       5.4977929

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000     -0.543224 electrons x Angstroem
 Tr[quadrupol]    -14380.119869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008633 eV
 added-field ion interaction        -45.134970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27251E+00    rms(broyden)= 0.27251E+00
  rms(prec ) = 0.28006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2786
 16.3758  2.1451  2.1451  1.9871  1.9871  1.9393  1.0381  1.0381  0.6695  0.6695
  0.7117  0.7117  0.5835  0.5835  0.5451  0.5451  0.5206  0.1163  0.3640  0.3050
  0.3050  0.2965  0.2522  0.2494  0.2333  0.2060  0.1651  0.1976  0.1945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1308.50871193
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403808.02304466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.15760739
  PAW double counting   =     60806.30641018   -59183.25803896
  entropy T*S    EENTRO =         0.01337634
  eigenvalues    EBANDS =     -2222.49177042
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.04321774 eV

  energy without entropy =     -414.05659408  energy(sigma->0) =     -414.04767652


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




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


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

 eigenvalue-minimisations  : 11754
 total energy-change (2. order) :-0.1442219E+00  (-0.8455052E-03)
 number of electron     674.0000010 magnetization       5.6662526
 augmentation part      199.9358806 magnetization       4.6991983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000     -0.523337 electrons x Angstroem
 Tr[quadrupol]    -14379.657586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008012 eV
 added-field ion interaction        -43.482655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26820E+00    rms(broyden)= 0.26820E+00
  rms(prec ) = 0.27721E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3490
 18.5533  2.1092  2.1092  2.2087  2.2087  1.5871  1.1251  1.1251  1.0018  1.0018
  0.7008  0.7008  0.5832  0.5832  0.5814  0.5814  0.5615  0.1163  0.3771  0.3206
  0.3063  0.3063  0.2827  0.2523  0.2446  0.2060  0.1976  0.1947  0.1651  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1310.16164778
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403794.81346751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.96802218
  PAW double counting   =     60825.79819784   -59202.96007436
  entropy T*S    EENTRO =         0.01468823
  eigenvalues    EBANDS =     -2237.09998427
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.18743964 eV

  energy without entropy =     -414.20212787  energy(sigma->0) =     -414.19233572


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




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


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

 eigenvalue-minimisations  : 14024
 total energy-change (2. order) :-0.2857034E+00  (-0.2708159E-02)
 number of electron     674.0000010 magnetization       3.9210942
 augmentation part      200.0163916 magnetization       3.0729316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000     -0.491703 electrons x Angstroem
 Tr[quadrupol]    -14378.920484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007073 eV
 added-field ion interaction        -40.854265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20453E+00    rms(broyden)= 0.20452E+00
  rms(prec ) = 0.21615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4014
 20.8140  2.3411  2.3411  1.8103  1.8103  1.4805  1.4805  1.4627  1.0169  1.0169
  0.6846  0.6846  0.5835  0.5835  0.5958  0.5958  0.5594  0.4844  0.1163  0.3496
  0.3065  0.3065  0.3063  0.2784  0.2527  0.2438  0.2060  0.1976  0.1949  0.1651
  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1312.79097637
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403763.03329223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.47075161
  PAW double counting   =     60863.51244013   -59241.33013424
  entropy T*S    EENTRO =         0.01190709
  eigenvalues    EBANDS =     -2270.63932221
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.47314302 eV

  energy without entropy =     -414.48505011  energy(sigma->0) =     -414.47711205


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




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


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

 eigenvalue-minimisations  : 13169
 total energy-change (2. order) :-0.1567800E+00  (-0.1724228E-02)
 number of electron     674.0000010 magnetization       2.9968285
 augmentation part      200.0670915 magnetization       2.4010757

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   270,
 dipolmoment           0.000000      0.000000     -0.477918 electrons x Angstroem
 Tr[quadrupol]    -14378.845106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006682 eV
 added-field ion interaction        -38.282969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13338E+00    rms(broyden)= 0.13338E+00
  rms(prec ) = 0.13881E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4244
 21.7796  2.5386  2.5386  1.6830  1.6830  1.7215  1.7215  1.4608  1.0338  1.0338
  0.6741  0.6741  0.5858  0.5858  0.6286  0.6286  0.5848  0.5848  0.1163  0.3700
  0.3480  0.3073  0.3073  0.2957  0.2621  0.2525  0.2437  0.2060  0.1976  0.1951
  0.1651  0.1733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1315.36266328
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403746.31587491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.16360523
  PAW double counting   =     60858.48585363   -59236.50826183
  entropy T*S    EENTRO =         0.00466018
  eigenvalues    EBANDS =     -2289.56609910
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.62992305 eV

  energy without entropy =     -414.63458324  energy(sigma->0) =     -414.63147645


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




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


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

 eigenvalue-minimisations  : 12413
 total energy-change (2. order) :-0.1820448E+00  (-0.1101407E-02)
 number of electron     674.0000010 magnetization       2.7078810
 augmentation part      200.1016762 magnetization       2.3029671

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.420611 electrons x Angstroem
 Tr[quadrupol]    -14378.224640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005176 eV
 added-field ion interaction        -32.437565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10605E+00    rms(broyden)= 0.10604E+00
  rms(prec ) = 0.11454E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
 21.9145  2.7276  2.7276  1.6736  1.6736  1.7344  1.7344  1.4862  1.0258  1.0258
  0.6711  0.6711  0.5856  0.5856  0.6508  0.6508  0.5857  0.5857  0.1163  0.4024
  0.3703  0.3177  0.3062  0.3062  0.2813  0.2624  0.2528  0.2434  0.2060  0.1976
  0.1949  0.1651  0.1733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1321.20957376
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403719.76497050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.85041800
  PAW double counting   =     60857.61444933   -59235.75210774
  entropy T*S    EENTRO =         0.00146254
  eigenvalues    EBANDS =     -2321.71432371
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.81196784 eV

  energy without entropy =     -414.81343038  energy(sigma->0) =     -414.81245536


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




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


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

 eigenvalue-minimisations  : 11607
 total energy-change (2. order) :-0.6896352E-01  (-0.5883353E-03)
 number of electron     674.0000010 magnetization       2.1948560
 augmentation part      200.1143960 magnetization       1.8518641

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.382565 electrons x Angstroem
 Tr[quadrupol]    -14377.726473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004282 eV
 added-field ion interaction        -27.220600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89763E-01    rms(broyden)= 0.89761E-01
  rms(prec ) = 0.95498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4111
 22.2141  2.9806  2.9806  1.6862  1.6862  1.7228  1.7228  1.5984  0.9855  0.9855
  0.7137  0.7137  0.7197  0.7197  0.5844  0.5844  0.6021  0.6021  0.5405  0.1163
  0.3779  0.3429  0.3072  0.3072  0.2934  0.2676  0.2525  0.2438  0.2060  0.1651
  0.1976  0.1947  0.1898  0.1732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1326.42743286
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403700.82854665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.70721558
  PAW double counting   =     60863.57243460   -59241.79217824
  entropy T*S    EENTRO =         0.00023554
  eigenvalues    EBANDS =     -2345.71105551
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.88093136 eV

  energy without entropy =     -414.88116690  energy(sigma->0) =     -414.88100988


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




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


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

 eigenvalue-minimisations  : 12501
 total energy-change (2. order) :-0.1135493E+00  (-0.1116502E-02)
 number of electron     674.0000010 magnetization       1.1538689
 augmentation part      200.1301329 magnetization       0.9162464

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000     -0.321526 electrons x Angstroem
 Tr[quadrupol]    -14376.802029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003024 eV
 added-field ion interaction        -20.958838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70521E-01    rms(broyden)= 0.70517E-01
  rms(prec ) = 0.73432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4254
 22.9109  3.0758  3.0758  2.0306  1.7084  1.7084  1.6848  1.6848  0.9379  0.9379
  0.8442  0.8442  0.7314  0.7314  0.5843  0.5843  0.6183  0.6183  0.5734  0.4224
  0.1163  0.3610  0.3288  0.3071  0.3071  0.2939  0.2626  0.2522  0.2438  0.2060
  0.1976  0.1950  0.1651  0.1739  0.1700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1332.69045201
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403670.74138225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.48772369
  PAW double counting   =     60870.03989732   -59248.32985707
  entropy T*S    EENTRO =        -0.00110676
  eigenvalues    EBANDS =     -2381.88373806
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.99448067 eV

  energy without entropy =     -414.99337391  energy(sigma->0) =     -414.99411175


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




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


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

 eigenvalue-minimisations  : 12536
 total energy-change (2. order) :-0.1193824E+00  (-0.1425632E-02)
 number of electron     674.0000010 magnetization       0.4407892
 augmentation part      200.1428739 magnetization       0.3996311

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.261180 electrons x Angstroem
 Tr[quadrupol]    -14375.768007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001996 eV
 added-field ion interaction        -15.466676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47554E-01    rms(broyden)= 0.47550E-01
  rms(prec ) = 0.49764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4334
 23.3245  3.1528  3.1528  2.5840  1.7196  1.7196  1.6051  1.6051  0.9645  0.9645
  0.9230  0.9230  0.7090  0.7090  0.5844  0.5844  0.6330  0.6330  0.6327  0.5516
  0.1163  0.3878  0.3483  0.3080  0.3080  0.3044  0.2894  0.2615  0.2524  0.2438
  0.2060  0.1976  0.1950  0.1651  0.1736  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1338.18364267
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403638.35064243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.26184869
  PAW double counting   =     60861.19738310   -59239.39244764
  entropy T*S    EENTRO =        -0.00180954
  eigenvalues    EBANDS =     -2419.75536836
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.11386305 eV

  energy without entropy =     -415.11205351  energy(sigma->0) =     -415.11325987


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




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


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

 eigenvalue-minimisations  : 11857
 total energy-change (2. order) :-0.1107949E+00  (-0.9618893E-03)
 number of electron     674.0000010 magnetization       0.1326172
 augmentation part      200.1538194 magnetization       0.2191180

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000     -0.220693 electrons x Angstroem
 Tr[quadrupol]    -14374.957463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001425 eV
 added-field ion interaction        -12.410641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47762E-01    rms(broyden)= 0.47760E-01
  rms(prec ) = 0.53238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
 23.3711  3.3833  3.3833  2.8449  1.7254  1.7254  1.5416  1.5416  1.4348  1.0348
  1.0348  0.7004  0.7004  0.7483  0.7483  0.5846  0.5846  0.6085  0.6085  0.5607
  0.4498  0.1163  0.3593  0.3369  0.3070  0.3070  0.2980  0.2731  0.2565  0.2521
  0.2436  0.2060  0.1976  0.1950  0.1651  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1341.24024916
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403615.91950375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.08970712
  PAW double counting   =     60854.22842370   -59232.33519503
  entropy T*S    EENTRO =        -0.00130404
  eigenvalues    EBANDS =     -2445.27056561
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.22465799 eV

  energy without entropy =     -415.22335396  energy(sigma->0) =     -415.22422331


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




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


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

 eigenvalue-minimisations  : 12157
 total energy-change (2. order) :-0.9968563E-01  (-0.1089558E-02)
 number of electron     674.0000010 magnetization      -0.0501529
 augmentation part      200.1662315 magnetization       0.0747086

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.164441 electrons x Angstroem
 Tr[quadrupol]    -14373.801215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000791 eV
 added-field ion interaction         -8.756690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39780E-01    rms(broyden)= 0.39778E-01
  rms(prec ) = 0.42348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4669
 23.4905  5.4262  2.6511  2.6511  1.9905  1.7272  1.7272  1.6002  1.6002  1.0167
  1.0167  0.8366  0.8366  0.7095  0.7095  0.5845  0.5845  0.6124  0.6124  0.5734
  0.5734  0.1163  0.3852  0.3618  0.3252  0.3068  0.3068  0.2929  0.2668  0.2525
  0.2437  0.2474  0.2060  0.1976  0.1950  0.1651  0.1736  0.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1344.89483389
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403588.53969263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.92597520
  PAW double counting   =     60862.20893456   -59240.34635331
  entropy T*S    EENTRO =        -0.00113880
  eigenvalues    EBANDS =     -2476.21043299
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.32434362 eV

  energy without entropy =     -415.32320482  energy(sigma->0) =     -415.32396402


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




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


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

 eigenvalue-minimisations  : 12440
 total energy-change (2. order) :-0.9133715E-01  (-0.1221253E-02)
 number of electron     674.0000010 magnetization      -0.2243712
 augmentation part      200.1726241 magnetization      -0.1049361

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000     -0.110131 electrons x Angstroem
 Tr[quadrupol]    -14372.600378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000355 eV
 added-field ion interaction         -5.207417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39511E-01    rms(broyden)= 0.39509E-01
  rms(prec ) = 0.41892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5007
 23.8020  6.8925  2.7688  2.7688  2.0743  1.7241  1.7241  1.6322  1.6322  0.9946
  0.9946  0.9274  0.9274  0.7056  0.7056  0.5846  0.5846  0.6192  0.6192  0.6109
  0.6109  0.4476  0.1163  0.3758  0.3428  0.3246  0.3070  0.3070  0.2934  0.2642
  0.2524  0.2441  0.2454  0.2060  0.1976  0.1950  0.1651  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.44454289
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403562.07335631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.78419596
  PAW double counting   =     60876.00467520   -59254.22175794
  entropy T*S    EENTRO =        -0.00141816
  eigenvalues    EBANDS =     -2506.09609288
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.41568077 eV

  energy without entropy =     -415.41426262  energy(sigma->0) =     -415.41520805


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




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


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

 eigenvalue-minimisations  : 11577
 total energy-change (2. order) :-0.6738998E-01  (-0.6168458E-03)
 number of electron     674.0000010 magnetization      -0.1353191
 augmentation part      200.1696564 magnetization      -0.0282532

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000     -0.103189 electrons x Angstroem
 Tr[quadrupol]    -14372.122947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000312 eV
 added-field ion interaction         -4.263435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30912E-01    rms(broyden)= 0.30912E-01
  rms(prec ) = 0.32684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5144
 23.6914  7.9431  2.9790  2.9790  2.0172  1.7252  1.7252  1.5882  1.5882  1.1790
  1.0321  1.0321  0.7021  0.7021  0.7525  0.7525  0.5846  0.5846  0.6138  0.6138
  0.6251  0.5410  0.4602  0.1163  0.3757  0.3459  0.3070  0.3070  0.3105  0.2918
  0.2651  0.2525  0.2436  0.2447  0.2060  0.1976  0.1950  0.1651  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.38856811
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403553.15964504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.71388956
  PAW double counting   =     60875.19541743   -59253.38232434
  entropy T*S    EENTRO =        -0.00132179
  eigenvalues    EBANDS =     -2515.98118516
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.48307076 eV

  energy without entropy =     -415.48174897  energy(sigma->0) =     -415.48263016


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




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


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

 eigenvalue-minimisations  : 10957
 total energy-change (2. order) :-0.3601962E-01  (-0.1994142E-03)
 number of electron     674.0000010 magnetization      -0.0070819
 augmentation part      200.1680811 magnetization       0.0644285

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -0.109107 electrons x Angstroem
 Tr[quadrupol]    -14371.976001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000348 eV
 added-field ion interaction         -4.182423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23194E-01    rms(broyden)= 0.23194E-01
  rms(prec ) = 0.25272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5146
 23.4487  8.7944  3.0567  3.0567  1.7268  1.7268  1.8700  1.6135  1.5124  1.5124
  1.0179  1.0179  0.9665  0.7047  0.7047  0.5846  0.5846  0.6870  0.6870  0.6165
  0.6165  0.5923  0.4996  0.1163  0.3804  0.3489  0.3392  0.3064  0.3064  0.3032
  0.2911  0.2644  0.2524  0.2437  0.2445  0.2060  0.1976  0.1950  0.1651  0.1736
  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.46954350
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403551.58503965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.68398163
  PAW double counting   =     60873.91381554   -59252.08575310
  entropy T*S    EENTRO =        -0.00139030
  eigenvalues    EBANDS =     -2517.65777846
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.51909037 eV

  energy without entropy =     -415.51770007  energy(sigma->0) =     -415.51862694


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




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


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

 eigenvalue-minimisations  : 10925
 total energy-change (2. order) :-0.3061688E-01  (-0.1203479E-03)
 number of electron     674.0000010 magnetization       0.0316324
 augmentation part      200.1660994 magnetization       0.0667155

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.116246 electrons x Angstroem
 Tr[quadrupol]    -14371.868184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000395 eV
 added-field ion interaction         -4.109236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15939E-01    rms(broyden)= 0.15939E-01
  rms(prec ) = 0.17287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
 23.3000  9.6868  3.1660  3.1660  2.0615  2.0615  1.7277  1.7277  1.5077  1.5077
  1.0769  1.0117  1.0117  0.7056  0.7056  0.7513  0.7513  0.5846  0.5846  0.6095
  0.6095  0.6154  0.5385  0.4367  0.1163  0.3788  0.3483  0.3070  0.3070  0.3155
  0.2927  0.2757  0.2640  0.2525  0.2445  0.2436  0.2060  0.1976  0.1950  0.1651
  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.54268326
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403550.95108277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.66048450
  PAW double counting   =     60874.55280081   -59252.73176240
  entropy T*S    EENTRO =        -0.00155860
  eigenvalues    EBANDS =     -2518.36480253
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.54970726 eV

  energy without entropy =     -415.54814865  energy(sigma->0) =     -415.54918772


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




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


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

 eigenvalue-minimisations  : 11023
 total energy-change (2. order) :-0.4237845E-01  (-0.7659435E-04)
 number of electron     674.0000010 magnetization       0.0026137
 augmentation part      200.1614396 magnetization       0.0199631

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.127031 electrons x Angstroem
 Tr[quadrupol]    -14371.848225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000472 eV
 added-field ion interaction         -4.111482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12425E-01    rms(broyden)= 0.12425E-01
  rms(prec ) = 0.13950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5349
 23.2988 10.2693  3.2836  3.2836  2.1771  2.1771  1.7279  1.7279  1.5278  1.5278
  1.1206  1.0208  1.0208  0.8000  0.8000  0.7053  0.7053  0.5846  0.5846  0.6097
  0.6097  0.6021  0.5695  0.1163  0.4308  0.4091  0.3730  0.3445  0.3071  0.3071
  0.3105  0.2926  0.2687  0.2604  0.2524  0.2436  0.2444  0.2060  0.1976  0.1950
  0.1651  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.54036105
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403552.05029341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.63270208
  PAW double counting   =     60874.29851383   -59252.47114610
  entropy T*S    EENTRO =        -0.00158149
  eigenvalues    EBANDS =     -2517.28417213
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.59208571 eV

  energy without entropy =     -415.59050422  energy(sigma->0) =     -415.59155854


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




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


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

 eigenvalue-minimisations  : 10892
 total energy-change (2. order) :-0.3789174E-01  (-0.4429273E-04)
 number of electron     674.0000010 magnetization      -0.0223112
 augmentation part      200.1575330 magnetization      -0.0059130

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.139187 electrons x Angstroem
 Tr[quadrupol]    -14371.903287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000567 eV
 added-field ion interaction         -4.089620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85377E-02    rms(broyden)= 0.85370E-02
  rms(prec ) = 0.96980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5419
 23.3176 10.8943  3.3964  3.3964  2.2048  2.2048  1.7280  1.7280  1.5096  1.5096
  1.3525  1.0266  1.0266  0.8647  0.8647  0.7060  0.7060  0.5846  0.5846  0.6184
  0.6184  0.6375  0.6375  0.4922  0.4922  0.1163  0.3790  0.3507  0.3232  0.3072
  0.3072  0.3047  0.2914  0.2653  0.2528  0.2522  0.2436  0.2444  0.2060  0.1976
  0.1950  0.1651  0.1736  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.56212790
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403554.15346976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61006019
  PAW double counting   =     60872.76514737   -59250.92085749
  entropy T*S    EENTRO =        -0.00156182
  eigenvalues    EBANDS =     -2515.23495432
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.62997745 eV

  energy without entropy =     -415.62841563  energy(sigma->0) =     -415.62945684


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




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


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

 eigenvalue-minimisations  : 10268
 total energy-change (2. order) :-0.2222518E-01  (-0.2253566E-04)
 number of electron     674.0000010 magnetization      -0.0319385
 augmentation part      200.1557843 magnetization      -0.0136357

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.150688 electrons x Angstroem
 Tr[quadrupol]    -14371.632607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000664 eV
 added-field ion interaction        -10.721858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74864E-02    rms(broyden)= 0.74859E-02
  rms(prec ) = 0.87336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5563
 23.2951 10.6876  2.9469  2.7235  1.6406  1.6406  1.9264  1.9264  1.5333  1.2189
  1.2189  0.7130  0.7130  0.8788  0.7175  0.7175  0.6878  0.5876  0.5876  0.5461
  0.4449  0.4449  0.3795  0.3543  0.3160  0.1646  0.1762  0.1762  0.1680  0.1971
  0.1987  0.2065  0.3014  0.2886  0.2733  0.2652  0.2524  0.2443  0.2435  0.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1342.92979239
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403556.28120267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.59916507
  PAW double counting   =     60871.81865558   -59249.96661345
  entropy T*S    EENTRO =        -0.00152083
  eigenvalues    EBANDS =     -2506.49400918
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.65220263 eV

  energy without entropy =     -415.65068179  energy(sigma->0) =     -415.65169568


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




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


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

 eigenvalue-minimisations  : 10949
 total energy-change (2. order) :-0.7569831E-02  (-0.2513687E-04)
 number of electron     674.0000010 magnetization      -0.0433973
 augmentation part      200.1527644 magnetization      -0.0273481

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   274,
 dipolmoment           0.000000      0.000000     -0.169085 electrons x Angstroem
 Tr[quadrupol]    -14371.567766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000836 eV
 added-field ion interaction        -15.562290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62651E-02    rms(broyden)= 0.62640E-02
  rms(prec ) = 0.80364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5731
 23.2951 11.3627  3.4219  2.7160  1.6522  1.6522  2.0864  2.0864  1.4317  1.4317
  1.1404  0.9626  0.9626  0.7122  0.7122  0.6827  0.6827  0.5952  0.5952  0.5358
  0.5173  0.4816  0.3815  0.3590  0.3356  0.3146  0.1650  0.1680  0.1753  0.1803
  0.1972  0.1999  0.2067  0.2923  0.2759  0.2759  0.2652  0.2523  0.2463  0.2442
  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1338.08918790
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403560.76819775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.60957410
  PAW double counting   =     60869.87586376   -59248.00899536
  entropy T*S    EENTRO =        -0.00150766
  eigenvalues    EBANDS =     -2497.19922790
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.65977246 eV

  energy without entropy =     -415.65826479  energy(sigma->0) =     -415.65926990


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




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


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

 eigenvalue-minimisations  :  9172
 total energy-change (2. order) :-0.6339108E-02  (-0.6867107E-05)
 number of electron     674.0000010 magnetization      -0.0457585
 augmentation part      200.1511371 magnetization      -0.0302252

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   277,
 dipolmoment           0.000000      0.000000     -0.175930 electrons x Angstroem
 Tr[quadrupol]    -14371.535350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000905 eV
 added-field ion interaction        -17.766948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39481E-02    rms(broyden)= 0.39477E-02
  rms(prec ) = 0.43245E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5694
 23.3398 11.7411  3.7450  2.6577  1.6454  1.6454  2.0740  2.0740  1.5267  1.5267
  1.1076  0.9830  0.9830  0.7203  0.7203  0.6807  0.6807  0.6382  0.5901  0.5901
  0.5413  0.4763  0.4763  0.3821  0.3537  0.3338  0.1632  0.1710  0.1710  0.1684
  0.3152  0.1964  0.1980  0.2063  0.2915  0.2777  0.2710  0.2652  0.2527  0.2462
  0.2435  0.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.88446122
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403562.59713473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.60933438
  PAW double counting   =     60869.74422725   -59247.87594432
  entropy T*S    EENTRO =        -0.00154449
  eigenvalues    EBANDS =     -2493.17304134
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.66611157 eV

  energy without entropy =     -415.66456707  energy(sigma->0) =     -415.66559673


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




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


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

 eigenvalue-minimisations  :  7980
 total energy-change (2. order) :-0.1792907E-02  (-0.3279185E-05)
 number of electron     674.0000010 magnetization      -0.0417778
 augmentation part      200.1507254 magnetization      -0.0275743

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   278,
 dipolmoment           0.000000      0.000000     -0.180183 electrons x Angstroem
 Tr[quadrupol]    -14371.537294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000950 eV
 added-field ion interaction        -18.734098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32788E-02    rms(broyden)= 0.32785E-02
  rms(prec ) = 0.35051E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5578
 23.3788 11.8675  3.9392  2.6227  1.6375  1.6375  2.0381  2.0381  1.6038  1.6038
  1.1278  1.0158  1.0158  0.7215  0.7215  0.8026  0.6954  0.6954  0.6018  0.6018
  0.5338  0.4964  0.4964  0.3839  0.3655  0.3467  0.1635  0.1715  0.1715  0.1682
  0.1965  0.1980  0.2063  0.3192  0.3078  0.2915  0.2759  0.2759  0.2652  0.2525
  0.2462  0.2433  0.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1334.91726704
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403563.69935054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61031580
  PAW double counting   =     60869.38654203   -59247.51729152
  entropy T*S    EENTRO =        -0.00155773
  eigenvalues    EBANDS =     -2491.10736001
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.66790447 eV

  energy without entropy =     -415.66634674  energy(sigma->0) =     -415.66738523


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




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


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

 eigenvalue-minimisations  :  6831
 total energy-change (2. order) :-0.7173232E-03  (-0.1402940E-05)
 number of electron     674.0000010 magnetization      -0.0320262
 augmentation part      200.1509679 magnetization      -0.0194291

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   278,
 dipolmoment           0.000000      0.000000     -0.183420 electrons x Angstroem
 Tr[quadrupol]    -14371.559603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000984 eV
 added-field ion interaction        -19.070630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29684E-02    rms(broyden)= 0.29681E-02
  rms(prec ) = 0.35040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
 23.3797 11.9344  4.2466  2.6596  1.6520  1.6520  2.0130  2.0130  1.6043  1.6043
  1.3711  1.0701  1.0701  0.7168  0.7168  0.8392  0.7034  0.7034  0.6200  0.6200
  0.5616  0.5616  0.4801  0.4801  0.3831  0.3542  0.1594  0.1671  0.1709  0.1709
  0.3418  0.1959  0.1977  0.2061  0.3159  0.2952  0.2866  0.2866  0.2667  0.2640
  0.2522  0.2436  0.2436  0.2456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1334.58070085
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403564.48848190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61086027
  PAW double counting   =     60869.04643722   -59247.17729906
  entropy T*S    EENTRO =        -0.00156357
  eigenvalues    EBANDS =     -2489.98280608
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.66862180 eV

  energy without entropy =     -415.66705823  energy(sigma->0) =     -415.66810061


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




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


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

 eigenvalue-minimisations  :  6603
 total energy-change (2. order) :-0.5931319E-03  (-0.9096396E-06)
 number of electron     674.0000010 magnetization      -0.0132041
 augmentation part      200.1510091 magnetization      -0.0030339

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   277,
 dipolmoment           0.000000      0.000000     -0.186445 electrons x Angstroem
 Tr[quadrupol]    -14371.616740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001017 eV
 added-field ion interaction        -18.828898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23478E-02    rms(broyden)= 0.23475E-02
  rms(prec ) = 0.28300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4513
 17.9263 11.1785  4.1327  2.7709  1.5713  1.5713  1.7471  1.7471  1.5263  1.3133
  1.0681  1.0681  0.6799  0.6799  0.7238  0.7238  0.6957  0.5458  0.5458  0.5118
  0.4266  0.3821  0.3821  0.3503  0.1642  0.1679  0.1679  0.1716  0.3285  0.3150
  0.1959  0.1982  0.2921  0.2813  0.2650  0.2527  0.2527  0.2450  0.2432  0.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1334.82239957
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403565.39844164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61190449
  PAW double counting   =     60868.77918695   -59246.90931996
  entropy T*S    EENTRO =        -0.00156637
  eigenvalues    EBANDS =     -2489.31690843
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.66921493 eV

  energy without entropy =     -415.66764855  energy(sigma->0) =     -415.66869280


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




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


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

 eigenvalue-minimisations  :  6629
 total energy-change (2. order) :-0.4451789E-03  (-0.8761664E-06)
 number of electron     674.0000010 magnetization      -0.0055818
 augmentation part      200.1509825 magnetization       0.0002968

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   276,
 dipolmoment           0.000000      0.000000     -0.189396 electrons x Angstroem
 Tr[quadrupol]    -14371.682237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001049 eV
 added-field ion interaction        -18.561831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12179E-02    rms(broyden)= 0.12174E-02
  rms(prec ) = 0.13456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
 17.8001 11.6865  4.1734  2.7582  1.6042  1.6042  1.7606  1.7606  1.7483  1.2404
  1.0425  1.0425  0.9499  0.6827  0.6827  0.6808  0.6808  0.6326  0.5258  0.4965
  0.4965  0.4268  0.3836  0.3608  0.3497  0.1653  0.1653  0.1663  0.1714  0.1957
  0.1984  0.3208  0.3068  0.2923  0.2774  0.2650  0.2394  0.2508  0.2483  0.2436
  0.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.08943408
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403566.44378862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61359603
  PAW double counting   =     60868.60556713   -59246.73464995
  entropy T*S    EENTRO =        -0.00155957
  eigenvalues    EBANDS =     -2488.54178967
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.66966011 eV

  energy without entropy =     -415.66810054  energy(sigma->0) =     -415.66914025


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




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


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

 eigenvalue-minimisations  :  6423
 total energy-change (2. order) :-0.3648765E-03  (-0.4526408E-06)
 number of electron     674.0000010 magnetization      -0.0077808
 augmentation part      200.1509212 magnetization      -0.0040316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   275,
 dipolmoment           0.000000      0.000000     -0.190844 electrons x Angstroem
 Tr[quadrupol]    -14371.723327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001066 eV
 added-field ion interaction        -18.134309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10326E-02    rms(broyden)= 0.10321E-02
  rms(prec ) = 0.12369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4421
 17.8991 11.7246  4.3571  2.7611  1.6252  1.6252  1.7819  1.7819  1.8083  1.3263
  1.3263  0.9881  0.9881  0.6716  0.6716  0.6772  0.6772  0.6334  0.5751  0.5751
  0.5044  0.4264  0.3784  0.3882  0.3507  0.3406  0.1635  0.1635  0.1670  0.1724
  0.3135  0.1957  0.1982  0.2909  0.2899  0.2661  0.2652  0.2344  0.2523  0.2463
  0.2438  0.2438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.51694011
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403566.88436919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61431343
  PAW double counting   =     60868.56065945   -59246.68924635
  entropy T*S    EENTRO =        -0.00156239
  eigenvalues    EBANDS =     -2488.53029051
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.67002498 eV

  energy without entropy =     -415.66846260  energy(sigma->0) =     -415.66950419


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




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


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

 eigenvalue-minimisations  :  5462
 total energy-change (2. order) :-0.2189193E-03  (-0.2126911E-06)
 number of electron     674.0000010 magnetization      -0.0135639
 augmentation part      200.1509057 magnetization      -0.0101648

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   274,
 dipolmoment           0.000000      0.000000     -0.191909 electrons x Angstroem
 Tr[quadrupol]    -14371.767626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001077 eV
 added-field ion interaction        -17.662954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70351E-03    rms(broyden)= 0.70273E-03
  rms(prec ) = 0.81409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4433
 17.9352 11.7391  4.5057  2.7703  1.6131  1.6131  2.0939  1.7525  1.7525  1.4341
  1.4341  1.0601  1.0601  0.6927  0.6927  0.7285  0.7285  0.6375  0.6206  0.6206
  0.5313  0.5188  0.4274  0.3842  0.3684  0.3507  0.1585  0.1650  0.1671  0.1727
  0.3213  0.3146  0.1952  0.1988  0.2196  0.2924  0.2806  0.2632  0.2647  0.2487
  0.2437  0.2437  0.2465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.98828278
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403567.29600665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61483002
  PAW double counting   =     60868.43001556   -59246.55838049
  entropy T*S    EENTRO =        -0.00156217
  eigenvalues    EBANDS =     -2488.59095342
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.67024390 eV

  energy without entropy =     -415.66868173  energy(sigma->0) =     -415.66972318


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




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


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

 eigenvalue-minimisations  :  6526
 total energy-change (2. order) :-0.2939738E-03  (-0.4802066E-06)
 number of electron     674.0000010 magnetization      -0.0128214
 augmentation part      200.1510275 magnetization      -0.0088405

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -0.189683 electrons x Angstroem
 Tr[quadrupol]    -14372.299922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001053 eV
 added-field ion interaction         -7.271142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25755E-02    rms(broyden)= 0.25752E-02
  rms(prec ) = 0.37587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4436
 18.3941 11.8277  4.6161  2.7861  1.6372  1.6372  2.0936  1.8867  1.8867  1.2934
  1.2934  1.1948  1.1948  0.6861  0.6861  0.7232  0.6873  0.6873  0.6394  0.6394
  0.5611  0.5611  0.0437  0.5343  0.3872  0.3872  0.3683  0.3517  0.1651  0.1678
  0.1735  0.3195  0.3131  0.1944  0.1981  0.2926  0.2205  0.2781  0.2633  0.2648
  0.2491  0.2462  0.2438  0.2438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.38011971
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403567.62777990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61495159
  PAW double counting   =     60868.35671619   -59246.48508519
  entropy T*S    EENTRO =        -0.00155585
  eigenvalues    EBANDS =     -2498.65143489
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.67053788 eV

  energy without entropy =     -415.66898203  energy(sigma->0) =     -415.67001926


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




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


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

 eigenvalue-minimisations  :  3758
 total energy-change (2. order) : 0.8796851E-05  (-0.8530775E-07)
 number of electron     674.0000010 magnetization      -0.0128214
 augmentation part      200.1510275 magnetization      -0.0088405

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   247,
 dipolmoment           0.000000      0.000000     -0.188211 electrons x Angstroem
 Tr[quadrupol]    -14372.556251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001036 eV
 added-field ion interaction         -2.160775 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1351.49050366
  Ewald energy   TEWEN  =    353626.79289715
  -Hartree energ DENC   =   -403567.60221064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       336.61489074
  PAW double counting   =     60868.40022838   -59246.52887262
  entropy T*S    EENTRO =        -0.00155527
  eigenvalues    EBANDS =     -2503.78704380
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.67052908 eV

  energy without entropy =     -415.66897381  energy(sigma->0) =     -415.67001066


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




 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 -73.8315       2 -73.8208       3 -73.8252       4 -73.8345       5 -73.8309
       6 -73.8337       7 -73.8297       8 -73.8331       9 -73.8391      10 -73.8204
      11 -73.8313      12 -73.8185      13 -73.8356      14 -73.8300      15 -73.8358
      16 -73.8261      17 -74.3433      18 -74.3568      19 -74.3399      20 -74.3444
      21 -74.3419      22 -74.3528      23 -74.3363      24 -74.3608      25 -74.3464
      26 -74.3438      27 -74.3483      28 -74.3418      29 -74.3553      30 -74.3509
      31 -74.3499      32 -74.3547      33 -74.3624      34 -74.3423      35 -74.3706
      36 -74.3479      37 -74.3405      38 -74.3340      39 -74.3448      40 -74.3455
      41 -74.3448      42 -74.3413      43 -74.3484      44 -74.3428      45 -74.3288
      46 -74.3448      47 -74.3707      48 -74.3354      49 -73.8363      50 -73.8139
      51 -73.8608      52 -73.8275      53 -73.8898      54 -73.7998      55 -73.8416
      56 -73.8318      57 -73.8279      58 -73.8255      59 -73.8269      60 -73.8283
      61 -73.8374      62 -73.8800      63 -73.8111      64 -73.8308      65 -38.9688
      66 -39.0934      67 -39.3287      68 -39.9357      69 -75.6920      70 -76.1875
      71 -76.6063      72 -76.6884      73 -95.2321
 
 
 
 E-fermi :  -0.1791     XC(G=0):  -5.1430     alpha+bet : -5.3870

 Fermi energy:        -0.1791452786

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8297      1.00000
      2     -20.8271      1.00000
      3     -20.6337      1.00000
      4     -18.9709      1.00000
      5     -12.0222      1.00000
      6      -9.7769      1.00000
      7      -8.8665      1.00000
      8      -8.4317      1.00000
      9      -8.4076      1.00000
     10      -7.9401      1.00000
     11      -7.9367      1.00000
     12      -7.9351      1.00000
     13      -7.9345      1.00000
     14      -7.9321      1.00000
     15      -7.9288      1.00000
     16      -7.4018      1.00000
     17      -7.2756      1.00000
     18      -7.2439      1.00000
     19      -7.0072      1.00000
     20      -7.0055      1.00000
     21      -7.0028      1.00000
     22      -6.8663      1.00000
     23      -6.8634      1.00000
     24      -6.8628      1.00000
     25      -6.8570      1.00000
     26      -6.8465      1.00000
     27      -6.8436      1.00000
     28      -6.8423      1.00000
     29      -6.8408      1.00000
     30      -6.8393      1.00000
     31      -6.4961      1.00000
     32      -6.4031      1.00000
     33      -6.4015      1.00000
     34      -6.4000      1.00000
     35      -6.1271      1.00000
     36      -6.1164      1.00000
     37      -6.1024      1.00000
     38      -6.1009      1.00000
     39      -6.0968      1.00000
     40      -6.0954      1.00000
     41      -6.0935      1.00000
     42      -6.0918      1.00000
     43      -6.0895      1.00000
     44      -6.0888      1.00000
     45      -6.0875      1.00000
     46      -6.0843      1.00000
     47      -6.0836      1.00000
     48      -6.0792      1.00000
     49      -6.0791      1.00000
     50      -6.0234      1.00000
     51      -5.9982      1.00000
     52      -5.9930      1.00000
     53      -5.9661      1.00000
     54      -5.9350      1.00000
     55      -5.9329      1.00000
     56      -5.9308      1.00000
     57      -5.9288      1.00000
     58      -5.9277      1.00000
     59      -5.9243      1.00000
     60      -5.7732      1.00000
     61      -5.7408      1.00000
     62      -5.7372      1.00000
     63      -5.7349      1.00000
     64      -5.7302      1.00000
     65      -5.7253      1.00000
     66      -5.6161      1.00000
     67      -5.6134      1.00000
     68      -5.6096      1.00000
     69      -5.6082      1.00000
     70      -5.6055      1.00000
     71      -5.6041      1.00000
     72      -5.3222      1.00000
     73      -5.2648      1.00000
     74      -5.2625      1.00000
     75      -5.2605      1.00000
     76      -5.2591      1.00000
     77      -5.2582      1.00000
     78      -5.2336      1.00000
     79      -5.1714      1.00000
     80      -5.1651      1.00000
     81      -5.1258      1.00000
     82      -5.1147      1.00000
     83      -5.1091      1.00000
     84      -5.0993      1.00000
     85      -5.0965      1.00000
     86      -5.0951      1.00000
     87      -5.0779      1.00000
     88      -5.0615      1.00000
     89      -5.0588      1.00000
     90      -5.0559      1.00000
     91      -5.0547      1.00000
     92      -5.0540      1.00000
     93      -5.0255      1.00000
     94      -4.6705      1.00000
     95      -4.6620      1.00000
     96      -4.6570      1.00000
     97      -4.6451      1.00000
     98      -4.6446      1.00000
     99      -4.6400      1.00000
    100      -4.6017      1.00000
    101      -4.5992      1.00000
    102      -4.5941      1.00000
    103      -4.5938      1.00000
    104      -4.5896      1.00000
    105      -4.5875      1.00000
    106      -4.5863      1.00000
    107      -4.5839      1.00000
    108      -4.5837      1.00000
    109      -4.5815      1.00000
    110      -4.5765      1.00000
    111      -4.5586      1.00000
    112      -4.4700      1.00000
    113      -4.4605      1.00000
    114      -4.4555      1.00000
    115      -4.4538      1.00000
    116      -4.4533      1.00000
    117      -4.4497      1.00000
    118      -4.3633      1.00000
    119      -4.1909      1.00000
    120      -4.1704      1.00000
    121      -4.1685      1.00000
    122      -4.1659      1.00000
    123      -4.1563      1.00000
    124      -4.1538      1.00000
    125      -4.1503      1.00000
    126      -4.1469      1.00000
    127      -4.1201      1.00000
    128      -4.0831      1.00000
    129      -4.0818      1.00000
    130      -4.0719      1.00000
    131      -4.0383      1.00000
    132      -4.0184      1.00000
    133      -4.0119      1.00000
    134      -4.0063      1.00000
    135      -4.0046      1.00000
    136      -3.9974      1.00000
    137      -3.9966      1.00000
    138      -3.8816      1.00000
    139      -3.8631      1.00000
    140      -3.8625      1.00000
    141      -3.8620      1.00000
    142      -3.8570      1.00000
    143      -3.8480      1.00000
    144      -3.8469      1.00000
    145      -3.8420      1.00000
    146      -3.8417      1.00000
    147      -3.7305      1.00000
    148      -3.7287      1.00000
    149      -3.6829      1.00000
    150      -3.6337      1.00000
    151      -3.6308      1.00000
    152      -3.6251      1.00000
    153      -3.6228      1.00000
    154      -3.6207      1.00000
    155      -3.6047      1.00000
    156      -3.5369      1.00000
    157      -3.5322      1.00000
    158      -3.5265      1.00000
    159      -3.4676      1.00000
    160      -3.3786      1.00000
    161      -3.3759      1.00000
    162      -3.3746      1.00000
    163      -3.3715      1.00000
    164      -3.3660      1.00000
    165      -3.3653      1.00000
    166      -3.2868      1.00000
    167      -3.2720      1.00000
    168      -3.2682      1.00000
    169      -3.2679      1.00000
    170      -3.2590      1.00000
    171      -3.2534      1.00000
    172      -3.2495      1.00000
    173      -3.2361      1.00000
    174      -3.2094      1.00000
    175      -3.1985      1.00000
    176      -3.1951      1.00000
    177      -3.1859      1.00000
    178      -3.1827      1.00000
    179      -3.1817      1.00000
    180      -3.1765      1.00000
    181      -3.1762      1.00000
    182      -3.1743      1.00000
    183      -3.1701      1.00000
    184      -3.1674      1.00000
    185      -3.1655      1.00000
    186      -3.1651      1.00000
    187      -3.1612      1.00000
    188      -3.1574      1.00000
    189      -3.1543      1.00000
    190      -3.1514      1.00000
    191      -3.1472      1.00000
    192      -3.1448      1.00000
    193      -3.1351      1.00000
    194      -3.0601      1.00000
    195      -3.0476      1.00000
    196      -3.0381      1.00000
    197      -3.0334      1.00000
    198      -3.0307      1.00000
    199      -3.0230      1.00000
    200      -3.0089      1.00000
    201      -2.9835      1.00000
    202      -2.9752      1.00000
    203      -2.9731      1.00000
    204      -2.9660      1.00000
    205      -2.9558      1.00000
    206      -2.9465      1.00000
    207      -2.9173      1.00000
    208      -2.8871      1.00000
    209      -2.8850      1.00000
    210      -2.8730      1.00000
    211      -2.8579      1.00000
    212      -2.8492      1.00000
    213      -2.8461      1.00000
    214      -2.8408      1.00000
    215      -2.8266      1.00000
    216      -2.7375      1.00000
    217      -2.5626      1.00000
    218      -2.4747      1.00000
    219      -2.4726      1.00000
    220      -2.4650      1.00000
    221      -2.4627      1.00000
    222      -2.4587      1.00000
    223      -2.4567      1.00000
    224      -2.4105      1.00000
    225      -2.4079      1.00000
    226      -2.4029      1.00000
    227      -2.4022      1.00000
    228      -2.3989      1.00000
    229      -2.3962      1.00000
    230      -2.3475      1.00000
    231      -2.3419      1.00000
    232      -2.3356      1.00000
    233      -2.2907      1.00000
    234      -2.2772      1.00000
    235      -2.2553      1.00000
    236      -2.2013      1.00000
    237      -2.1962      1.00000
    238      -2.1957      1.00000
    239      -2.1904      1.00000
    240      -2.1897      1.00000
    241      -2.1845      1.00000
    242      -2.1328      1.00000
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     11      -8.2374      1.00000
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     13      -7.5414      1.00000
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     15      -7.3517      1.00000
     16      -7.3466      1.00000
     17      -7.2210      1.00000
     18      -7.0496      1.00000
     19      -7.0234      1.00000
     20      -7.0144      1.00000
     21      -7.0081      1.00000
     22      -6.9975      1.00000
     23      -6.8358      1.00000
     24      -6.8339      1.00000
     25      -6.7795      1.00000
     26      -6.6782      1.00000
     27      -6.6769      1.00000
     28      -6.6405      1.00000
     29      -6.6118      1.00000
     30      -6.6104      1.00000
     31      -6.5145      1.00000
     32      -6.5101      1.00000
     33      -6.4964      1.00000
     34      -6.4668      1.00000
     35      -6.3955      1.00000
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     37      -6.3847      1.00000
     38      -6.2900      1.00000
     39      -6.2767      1.00000
     40      -6.2756      1.00000
     41      -6.2503      1.00000
     42      -6.2476      1.00000
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     50      -5.9685      1.00000
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     55      -5.9105      1.00000
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     57      -5.8853      1.00000
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     59      -5.8740      1.00000
     60      -5.8690      1.00000
     61      -5.8588      1.00000
     62      -5.8542      1.00000
     63      -5.8497      1.00000
     64      -5.7843      1.00000
     65      -5.7753      1.00000
     66      -5.7067      1.00000
     67      -5.7045      1.00000
     68      -5.6430      1.00000
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     70      -5.6053      1.00000
     71      -5.5365      1.00000
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     80      -5.2090      1.00000
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     84      -5.1006      1.00000
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     86      -5.0552      1.00000
     87      -4.9977      1.00000
     88      -4.9901      1.00000
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     91      -4.9283      1.00000
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     95      -4.8553      1.00000
     96      -4.8063      1.00000
     97      -4.8016      1.00000
     98      -4.7483      1.00000
     99      -4.7408      1.00000
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    338      -0.1722      0.38385
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    340      -0.1625      0.23502
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    342      -0.1093     -0.03192
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    344      -0.0974     -0.02148
    345      -0.0954     -0.01961
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    348      -0.0604     -0.00200
    349       0.0604     -0.00000
    350       0.0907     -0.00000
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 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
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     10      -8.2405      1.00000
     11      -8.2387      1.00000
     12      -8.1710      1.00000
     13      -7.5432      1.00000
     14      -7.3724      1.00000
     15      -7.3491      1.00000
     16      -7.3442      1.00000
     17      -7.2249      1.00000
     18      -7.0493      1.00000
     19      -7.0235      1.00000
     20      -7.0180      1.00000
     21      -7.0096      1.00000
     22      -7.0009      1.00000
     23      -6.8350      1.00000
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     25      -6.7795      1.00000
     26      -6.6786      1.00000
     27      -6.6770      1.00000
     28      -6.6386      1.00000
     29      -6.6098      1.00000
     30      -6.6089      1.00000
     31      -6.5153      1.00000
     32      -6.5107      1.00000
     33      -6.4972      1.00000
     34      -6.4676      1.00000
     35      -6.3966      1.00000
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     40      -6.2762      1.00000
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     44      -6.1385      1.00000
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     48      -6.0303      1.00000
     49      -6.0040      1.00000
     50      -5.9622      1.00000
     51      -5.9609      1.00000
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     53      -5.9336      1.00000
     54      -5.9191      1.00000
     55      -5.9110      1.00000
     56      -5.8913      1.00000
     57      -5.8852      1.00000
     58      -5.8742      1.00000
     59      -5.8716      1.00000
     60      -5.8684      1.00000
     61      -5.8590      1.00000
     62      -5.8570      1.00000
     63      -5.8558      1.00000
     64      -5.7836      1.00000
     65      -5.7760      1.00000
     66      -5.7071      1.00000
     67      -5.7043      1.00000
     68      -5.6432      1.00000
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    207      -2.7787      1.00000
    208      -2.7563      1.00000
    209      -2.7515      1.00000
    210      -2.6595      1.00000
    211      -2.6433      1.00000
    212      -2.6318      1.00000
    213      -2.3900      1.00000
    214      -2.3852      1.00000
    215      -2.3720      1.00000
    216      -2.3182      1.00000
    217      -2.3018      1.00000
    218      -2.2950      1.00000
    219      -2.2931      1.00000
    220      -2.2896      1.00000
    221      -2.2873      1.00000
    222      -2.2733      1.00000
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    229      -2.1750      1.00000
    230      -2.1550      1.00000
    231      -2.1428      1.00000
    232      -2.1377      1.00000
    233      -2.1360      1.00000
    234      -2.1309      1.00000
    235      -2.1161      1.00000
    236      -2.1113      1.00000
    237      -2.0965      1.00000
    238      -2.0618      1.00000
    239      -2.0245      1.00000
    240      -2.0182      1.00000
    241      -2.0142      1.00000
    242      -2.0074      1.00000
    243      -2.0017      1.00000
    244      -1.9959      1.00000
    245      -1.9778      1.00000
    246      -1.9506      1.00000
    247      -1.9065      1.00000
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    249      -1.8763      1.00000
    250      -1.8665      1.00000
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    253      -1.8465      1.00000
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    256      -1.8186      1.00000
    257      -1.8016      1.00000
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    262      -1.5505      1.00000
    263      -1.5342      1.00000
    264      -1.4759      1.00000
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    267      -1.4153      1.00000
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    270      -1.3669      1.00000
    271      -1.3640      1.00000
    272      -1.3603      1.00000
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    274      -1.2647      1.00000
    275      -1.2606      1.00000
    276      -1.2469      1.00000
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    288      -1.0049      1.00000
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    291      -0.9928      1.00000
    292      -0.9904      1.00000
    293      -0.9847      1.00000
    294      -0.9818      1.00000
    295      -0.9771      1.00000
    296      -0.9718      1.00000
    297      -0.9594      1.00000
    298      -0.9554      1.00000
    299      -0.9503      1.00000
    300      -0.9435      1.00000
    301      -0.8870      1.00000
    302      -0.8809      1.00000
    303      -0.8418      1.00000
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    306      -0.6988      1.00000
    307      -0.6965      1.00000
    308      -0.6889      1.00000
    309      -0.6839      1.00000
    310      -0.6759      1.00000
    311      -0.5881      1.00000
    312      -0.5847      1.00000
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    317      -0.5055      1.00000
    318      -0.5012      1.00000
    319      -0.4889      1.00000
    320      -0.4767      1.00000
    321      -0.4698      1.00000
    322      -0.4643      1.00000
    323      -0.4180      1.00000
    324      -0.4076      1.00000
    325      -0.4069      1.00000
    326      -0.4034      1.00000
    327      -0.4015      1.00000
    328      -0.4003      1.00000
    329      -0.3622      1.00000
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    331      -0.3548      1.00000
    332      -0.3496      1.00001
    333      -0.3464      1.00001
    334      -0.3457      1.00001
    335      -0.3402      1.00003
    336      -0.3368      1.00004
    337      -0.3326      1.00006
    338      -0.3299      1.00009
    339      -0.3244      1.00016
    340      -0.3109      1.00062
    341      -0.3054      1.00104
    342      -0.2867      1.00475
    343      -0.2441      1.03467
    344      -0.0685     -0.00378
    345      -0.0647     -0.00282
    346      -0.0595     -0.00185
    347      -0.0561     -0.00138
    348      -0.0506     -0.00084
    349      -0.0458     -0.00053
    350      -0.0144     -0.00002
    351      -0.0096     -0.00001
    352      -0.0071     -0.00001
    353       0.2747     -0.00000
    354       0.2762     -0.00000
    355       0.2839     -0.00000
    356       0.2865     -0.00000
    357       0.2892     -0.00000
    358       0.2931     -0.00000
    359       0.4994     -0.00000
    360       0.5075     -0.00000
    361       0.5135     -0.00000
    362       0.5172     -0.00000
    363       0.5196     -0.00000
    364       0.5223     -0.00000
    365       0.5998     -0.00000
    366       0.6385     -0.00000
    367       0.6672     -0.00000
    368       0.8444     -0.00000
    369       1.0608     -0.00000
    370       1.0692     -0.00000
    371       1.1640      0.00000
    372       1.5426      0.00000
    373       1.5536      0.00000
    374       1.5603      0.00000
    375       1.5722      0.00000
    376       1.6082      0.00000
    377       1.6420      0.00000
    378       2.5970      0.00000
    379       2.6111      0.00000
    380       2.6593      0.00000
    381       2.7246      0.00000
    382       2.7504      0.00000
    383       2.8134      0.00000
    384       3.1246      0.00000
    385       3.1286      0.00000
    386       3.1340      0.00000
    387       3.5932      0.00000
    388       3.6010      0.00000
    389       3.6082      0.00000
    390       3.7374      0.00000
    391       3.8236      0.00000
    392       3.8398      0.00000
    393       3.8471      0.00000
    394       3.8711      0.00000
    395       3.8942      0.00000
    396       4.0148      0.00000
    397       4.0665      0.00000
    398       4.0837      0.00000
    399       4.1178      0.00000
    400       4.4712      0.00000
    401       4.4746      0.00000
    402       4.4987      0.00000
    403       4.7288      0.00000
    404       4.7628      0.00000
    405       4.7794      0.00000
    406       4.7985      0.00000
    407       5.1550      0.00000
    408       5.2423      0.00000
    409       5.3574      0.00000
    410       5.3791      0.00000
    411       5.4101      0.00000
    412       5.5249      0.00000
    413       5.5587      0.00000
    414       5.7086      0.00000
    415       5.7258      0.00000
    416       5.7314      0.00000
    417       5.8571      0.00000
    418       5.9090      0.00000
    419       5.9201      0.00000
    420       5.9562      0.00000
    421       6.0326      0.00000
    422       6.0661      0.00000
    423       6.0904      0.00000
    424       6.0973      0.00000
    425       6.1630      0.00000
    426       6.3675      0.00000
    427       6.4089      0.00000
    428       6.4501      0.00000
    429       6.4698      0.00000
    430       6.4857      0.00000
    431       6.4930      0.00000
    432       6.5145      0.00000
    433       6.5402      0.00000
    434       6.5615      0.00000
    435       6.6385      0.00000
    436       6.6769      0.00000
    437       6.6858      0.00000
    438       6.8224      0.00000
    439       6.9142      0.00000
    440       6.9821      0.00000
    441       7.0348      0.00000
    442       7.0448      0.00000
    443       7.1654      0.00000
    444       7.1979      0.00000
    445       7.2465      0.00000
    446       7.3504      0.00000
    447       7.4560      0.00000
    448       7.5109      0.00000
 Fermi energy:        -0.1791452786

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8297      1.00000
      2     -20.8271      1.00000
      3     -20.6337      1.00000
      4     -18.9709      1.00000
      5     -12.0222      1.00000
      6      -9.7770      1.00000
      7      -8.8665      1.00000
      8      -8.4317      1.00000
      9      -8.4076      1.00000
     10      -7.9401      1.00000
     11      -7.9367      1.00000
     12      -7.9352      1.00000
     13      -7.9345      1.00000
     14      -7.9321      1.00000
     15      -7.9289      1.00000
     16      -7.4019      1.00000
     17      -7.2756      1.00000
     18      -7.2440      1.00000
     19      -7.0074      1.00000
     20      -7.0056      1.00000
     21      -7.0030      1.00000
     22      -6.8664      1.00000
     23      -6.8635      1.00000
     24      -6.8629      1.00000
     25      -6.8571      1.00000
     26      -6.8466      1.00000
     27      -6.8436      1.00000
     28      -6.8423      1.00000
     29      -6.8408      1.00000
     30      -6.8393      1.00000
     31      -6.4960      1.00000
     32      -6.4033      1.00000
     33      -6.4017      1.00000
     34      -6.4002      1.00000
     35      -6.1271      1.00000
     36      -6.1165      1.00000
     37      -6.1025      1.00000
     38      -6.1010      1.00000
     39      -6.0968      1.00000
     40      -6.0955      1.00000
     41      -6.0936      1.00000
     42      -6.0920      1.00000
     43      -6.0896      1.00000
     44      -6.0889      1.00000
     45      -6.0876      1.00000
     46      -6.0844      1.00000
     47      -6.0837      1.00000
     48      -6.0793      1.00000
     49      -6.0792      1.00000
     50      -6.0235      1.00000
     51      -5.9982      1.00000
     52      -5.9931      1.00000
     53      -5.9662      1.00000
     54      -5.9351      1.00000
     55      -5.9330      1.00000
     56      -5.9310      1.00000
     57      -5.9289      1.00000
     58      -5.9278      1.00000
     59      -5.9245      1.00000
     60      -5.7733      1.00000
     61      -5.7409      1.00000
     62      -5.7373      1.00000
     63      -5.7350      1.00000
     64      -5.7303      1.00000
     65      -5.7253      1.00000
     66      -5.6162      1.00000
     67      -5.6135      1.00000
     68      -5.6097      1.00000
     69      -5.6084      1.00000
     70      -5.6056      1.00000
     71      -5.6042      1.00000
     72      -5.3223      1.00000
     73      -5.2650      1.00000
     74      -5.2627      1.00000
     75      -5.2607      1.00000
     76      -5.2592      1.00000
     77      -5.2583      1.00000
     78      -5.2338      1.00000
     79      -5.1715      1.00000
     80      -5.1652      1.00000
     81      -5.1259      1.00000
     82      -5.1148      1.00000
     83      -5.1092      1.00000
     84      -5.0994      1.00000
     85      -5.0967      1.00000
     86      -5.0952      1.00000
     87      -5.0780      1.00000
     88      -5.0616      1.00000
     89      -5.0589      1.00000
     90      -5.0560      1.00000
     91      -5.0549      1.00000
     92      -5.0541      1.00000
     93      -5.0256      1.00000
     94      -4.6706      1.00000
     95      -4.6621      1.00000
     96      -4.6571      1.00000
     97      -4.6452      1.00000
     98      -4.6447      1.00000
     99      -4.6402      1.00000
    100      -4.6018      1.00000
    101      -4.5994      1.00000
    102      -4.5942      1.00000
    103      -4.5939      1.00000
    104      -4.5897      1.00000
    105      -4.5876      1.00000
    106      -4.5864      1.00000
    107      -4.5840      1.00000
    108      -4.5838      1.00000
    109      -4.5816      1.00000
    110      -4.5766      1.00000
    111      -4.5587      1.00000
    112      -4.4702      1.00000
    113      -4.4606      1.00000
    114      -4.4556      1.00000
    115      -4.4539      1.00000
    116      -4.4535      1.00000
    117      -4.4499      1.00000
    118      -4.3634      1.00000
    119      -4.1911      1.00000
    120      -4.1705      1.00000
    121      -4.1686      1.00000
    122      -4.1660      1.00000
    123      -4.1564      1.00000
    124      -4.1540      1.00000
    125      -4.1505      1.00000
    126      -4.1470      1.00000
    127      -4.1202      1.00000
    128      -4.0833      1.00000
    129      -4.0819      1.00000
    130      -4.0721      1.00000
    131      -4.0384      1.00000
    132      -4.0186      1.00000
    133      -4.0120      1.00000
    134      -4.0064      1.00000
    135      -4.0048      1.00000
    136      -3.9975      1.00000
    137      -3.9967      1.00000
    138      -3.8817      1.00000
    139      -3.8632      1.00000
    140      -3.8626      1.00000
    141      -3.8621      1.00000
    142      -3.8571      1.00000
    143      -3.8481      1.00000
    144      -3.8471      1.00000
    145      -3.8422      1.00000
    146      -3.8418      1.00000
    147      -3.7307      1.00000
    148      -3.7289      1.00000
    149      -3.6830      1.00000
    150      -3.6339      1.00000
    151      -3.6310      1.00000
    152      -3.6252      1.00000
    153      -3.6229      1.00000
    154      -3.6209      1.00000
    155      -3.6048      1.00000
    156      -3.5371      1.00000
    157      -3.5324      1.00000
    158      -3.5267      1.00000
    159      -3.4676      1.00000
    160      -3.3787      1.00000
    161      -3.3760      1.00000
    162      -3.3747      1.00000
    163      -3.3716      1.00000
    164      -3.3661      1.00000
    165      -3.3654      1.00000
    166      -3.2869      1.00000
    167      -3.2721      1.00000
    168      -3.2683      1.00000
    169      -3.2680      1.00000
    170      -3.2591      1.00000
    171      -3.2535      1.00000
    172      -3.2497      1.00000
    173      -3.2362      1.00000
    174      -3.2095      1.00000
    175      -3.1986      1.00000
    176      -3.1953      1.00000
    177      -3.1861      1.00000
    178      -3.1828      1.00000
    179      -3.1818      1.00000
    180      -3.1767      1.00000
    181      -3.1763      1.00000
    182      -3.1744      1.00000
    183      -3.1702      1.00000
    184      -3.1675      1.00000
    185      -3.1656      1.00000
    186      -3.1653      1.00000
    187      -3.1613      1.00000
    188      -3.1576      1.00000
    189      -3.1545      1.00000
    190      -3.1515      1.00000
    191      -3.1474      1.00000
    192      -3.1450      1.00000
    193      -3.1352      1.00000
    194      -3.0602      1.00000
    195      -3.0477      1.00000
    196      -3.0382      1.00000
    197      -3.0336      1.00000
    198      -3.0308      1.00000
    199      -3.0231      1.00000
    200      -3.0090      1.00000
    201      -2.9836      1.00000
    202      -2.9753      1.00000
    203      -2.9732      1.00000
    204      -2.9661      1.00000
    205      -2.9559      1.00000
    206      -2.9466      1.00000
    207      -2.9175      1.00000
    208      -2.8872      1.00000
    209      -2.8852      1.00000
    210      -2.8732      1.00000
    211      -2.8580      1.00000
    212      -2.8493      1.00000
    213      -2.8462      1.00000
    214      -2.8409      1.00000
    215      -2.8267      1.00000
    216      -2.7376      1.00000
    217      -2.5627      1.00000
    218      -2.4748      1.00000
    219      -2.4727      1.00000
    220      -2.4652      1.00000
    221      -2.4629      1.00000
    222      -2.4589      1.00000
    223      -2.4569      1.00000
    224      -2.4107      1.00000
    225      -2.4080      1.00000
    226      -2.4030      1.00000
    227      -2.4024      1.00000
    228      -2.3990      1.00000
    229      -2.3963      1.00000
    230      -2.3476      1.00000
    231      -2.3420      1.00000
    232      -2.3357      1.00000
    233      -2.2908      1.00000
    234      -2.2773      1.00000
    235      -2.2554      1.00000
    236      -2.2015      1.00000
    237      -2.1964      1.00000
    238      -2.1959      1.00000
    239      -2.1906      1.00000
    240      -2.1899      1.00000
    241      -2.1847      1.00000
    242      -2.1329      1.00000
    243      -2.1110      1.00000
    244      -2.1068      1.00000
    245      -2.1035      1.00000
    246      -2.0918      1.00000
    247      -2.0096      1.00000
    248      -1.9906      1.00000
    249      -1.8267      1.00000
    250      -1.8159      1.00000
    251      -1.8091      1.00000
    252      -1.8056      1.00000
    253      -1.8053      1.00000
    254      -1.7994      1.00000
    255      -1.7663      1.00000
    256      -1.7483      1.00000
    257      -1.7317      1.00000
    258      -1.7266      1.00000
    259      -1.7234      1.00000
    260      -1.7210      1.00000
    261      -1.7194      1.00000
    262      -1.7140      1.00000
    263      -1.6935      1.00000
    264      -1.6922      1.00000
    265      -1.6890      1.00000
    266      -1.6857      1.00000
    267      -1.6834      1.00000
    268      -1.6770      1.00000
    269      -1.5217      1.00000
    270      -1.5163      1.00000
    271      -1.5117      1.00000
    272      -1.5064      1.00000
    273      -1.5055      1.00000
    274      -1.5019      1.00000
    275      -1.4509      1.00000
    276      -1.4475      1.00000
    277      -1.4456      1.00000
    278      -1.4383      1.00000
    279      -1.4332      1.00000
    280      -1.4070      1.00000
    281      -1.3988      1.00000
    282      -1.3924      1.00000
    283      -1.3911      1.00000
    284      -1.3837      1.00000
    285      -1.3709      1.00000
    286      -1.3632      1.00000
    287      -1.3554      1.00000
    288      -1.2563      1.00000
    289      -1.2421      1.00000
    290      -1.2383      1.00000
    291      -1.2333      1.00000
    292      -1.2286      1.00000
    293      -1.2230      1.00000
    294      -1.2164      1.00000
    295      -1.1241      1.00000
    296      -1.1203      1.00000
    297      -1.1169      1.00000
    298      -0.9442      1.00000
    299      -0.9358      1.00000
    300      -0.9136      1.00000
    301      -0.7194      1.00000
    302      -0.7153      1.00000
    303      -0.7117      1.00000
    304      -0.7110      1.00000
    305      -0.7081      1.00000
    306      -0.7065      1.00000
    307      -0.6470      1.00000
    308      -0.6427      1.00000
    309      -0.5659      1.00000
    310      -0.5212      1.00000
    311      -0.5161      1.00000
    312      -0.5124      1.00000
    313      -0.5094      1.00000
    314      -0.4987      1.00000
    315      -0.4605      1.00000
    316      -0.3972      1.00000
    317      -0.3882      1.00000
    318      -0.3625      1.00000
    319      -0.3120      1.00056
    320      -0.3099      1.00068
    321      -0.3082      1.00080
    322      -0.2053      0.88273
    323      -0.1925      0.71767
    324      -0.1486      0.07505
    325      -0.1473      0.06400
    326      -0.1433      0.03437
    327      -0.1413      0.02180
    328      -0.1389      0.00864
    329      -0.1361     -0.00388
    330      -0.1340     -0.01198
    331      -0.1325     -0.01667
    332      -0.1314     -0.01991
    333      -0.1240     -0.03277
    334      -0.1216     -0.03451
    335      -0.1162     -0.03530
    336      -0.0776     -0.00722
    337      -0.0770     -0.00696
    338      -0.0737     -0.00555
    339       0.0678     -0.00000
    340       0.0823     -0.00000
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      8      -8.8294      1.00000
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     11      -8.2386      1.00000
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     13      -7.5430      1.00000
     14      -7.3746      1.00000
     15      -7.3507      1.00000
     16      -7.3434      1.00000
     17      -7.2223      1.00000
     18      -7.0499      1.00000
     19      -7.0236      1.00000
     20      -7.0155      1.00000
     21      -7.0067      1.00000
     22      -7.0012      1.00000
     23      -6.8360      1.00000
     24      -6.8334      1.00000
     25      -6.7797      1.00000
     26      -6.6782      1.00000
     27      -6.6772      1.00000
     28      -6.6407      1.00000
     29      -6.6117      1.00000
     30      -6.6097      1.00000
     31      -6.5128      1.00000
     32      -6.5092      1.00000
     33      -6.4989      1.00000
     34      -6.4680      1.00000
     35      -6.3961      1.00000
     36      -6.3938      1.00000
     37      -6.3860      1.00000
     38      -6.2887      1.00000
     39      -6.2784      1.00000
     40      -6.2759      1.00000
     41      -6.2513      1.00000
     42      -6.2474      1.00000
     43      -6.1429      1.00000
     44      -6.1362      1.00000
     45      -6.1265      1.00000
     46      -6.0886      1.00000
     47      -6.0587      1.00000
     48      -6.0340      1.00000
     49      -6.0062      1.00000
     50      -5.9653      1.00000
     51      -5.9629      1.00000
     52      -5.9385      1.00000
     53      -5.9331      1.00000
     54      -5.9150      1.00000
     55      -5.9089      1.00000
     56      -5.9020      1.00000
     57      -5.8892      1.00000
     58      -5.8763      1.00000
     59      -5.8735      1.00000
     60      -5.8650      1.00000
     61      -5.8602      1.00000
     62      -5.8563      1.00000
     63      -5.8515      1.00000
     64      -5.7779      1.00000
     65      -5.7755      1.00000
     66      -5.7063      1.00000
     67      -5.7032      1.00000
     68      -5.6494      1.00000
     69      -5.6165      1.00000
     70      -5.6069      1.00000
     71      -5.5332      1.00000
     72      -5.5279      1.00000
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     74      -5.5132      1.00000
     75      -5.4484      1.00000
     76      -5.4469      1.00000
     77      -5.3395      1.00000
     78      -5.3251      1.00000
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     80      -5.2139      1.00000
     81      -5.1983      1.00000
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     84      -5.1024      1.00000
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     86      -5.0572      1.00000
     87      -4.9981      1.00000
     88      -4.9890      1.00000
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     90      -4.9666      1.00000
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     95      -4.8603      1.00000
     96      -4.8068      1.00000
     97      -4.8023      1.00000
     98      -4.7487      1.00000
     99      -4.7400      1.00000
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 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.8296      1.00000
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     11      -8.2375      1.00000
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     13      -7.5415      1.00000
     14      -7.3747      1.00000
     15      -7.3517      1.00000
     16      -7.3466      1.00000
     17      -7.2211      1.00000
     18      -7.0496      1.00000
     19      -7.0235      1.00000
     20      -7.0146      1.00000
     21      -7.0082      1.00000
     22      -6.9976      1.00000
     23      -6.8360      1.00000
     24      -6.8340      1.00000
     25      -6.7796      1.00000
     26      -6.6783      1.00000
     27      -6.6770      1.00000
     28      -6.6406      1.00000
     29      -6.6119      1.00000
     30      -6.6105      1.00000
     31      -6.5145      1.00000
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    306      -0.6989      1.00000
    307      -0.6966      1.00000
    308      -0.6890      1.00000
    309      -0.6840      1.00000
    310      -0.6760      1.00000
    311      -0.5882      1.00000
    312      -0.5848      1.00000
    313      -0.5816      1.00000
    314      -0.5120      1.00000
    315      -0.5095      1.00000
    316      -0.5073      1.00000
    317      -0.5057      1.00000
    318      -0.5014      1.00000
    319      -0.4891      1.00000
    320      -0.4769      1.00000
    321      -0.4700      1.00000
    322      -0.4644      1.00000
    323      -0.4182      1.00000
    324      -0.4077      1.00000
    325      -0.4071      1.00000
    326      -0.4036      1.00000
    327      -0.4017      1.00000
    328      -0.4005      1.00000
    329      -0.3624      1.00000
    330      -0.3576      1.00000
    331      -0.3550      1.00000
    332      -0.3498      1.00001
    333      -0.3465      1.00001
    334      -0.3459      1.00001
    335      -0.3404      1.00003
    336      -0.3370      1.00004
    337      -0.3328      1.00006
    338      -0.3301      1.00008
    339      -0.3246      1.00015
    340      -0.3111      1.00061
    341      -0.3056      1.00102
    342      -0.2869      1.00468
    343      -0.2443      1.03460
    344      -0.0687     -0.00384
    345      -0.0649     -0.00287
    346      -0.0598     -0.00188
    347      -0.0563     -0.00141
    348      -0.0508     -0.00085
    349      -0.0460     -0.00054
    350      -0.0146     -0.00002
    351      -0.0098     -0.00001
    352      -0.0073     -0.00001
    353       0.2746     -0.00000
    354       0.2761     -0.00000
    355       0.2837     -0.00000
    356       0.2864     -0.00000
    357       0.2891     -0.00000
    358       0.2930     -0.00000
    359       0.4992     -0.00000
    360       0.5074     -0.00000
    361       0.5134     -0.00000
    362       0.5170     -0.00000
    363       0.5195     -0.00000
    364       0.5222     -0.00000
    365       0.5997     -0.00000
    366       0.6383     -0.00000
    367       0.6670     -0.00000
    368       0.8444     -0.00000
    369       1.0607     -0.00000
    370       1.0691     -0.00000
    371       1.1639      0.00000
    372       1.5424      0.00000
    373       1.5534      0.00000
    374       1.5601      0.00000
    375       1.5721      0.00000
    376       1.6081      0.00000
    377       1.6418      0.00000
    378       2.5970      0.00000
    379       2.6111      0.00000
    380       2.6592      0.00000
    381       2.7244      0.00000
    382       2.7503      0.00000
    383       2.8134      0.00000
    384       3.1245      0.00000
    385       3.1285      0.00000
    386       3.1339      0.00000
    387       3.5931      0.00000
    388       3.6008      0.00000
    389       3.6081      0.00000
    390       3.7375      0.00000
    391       3.8235      0.00000
    392       3.8397      0.00000
    393       3.8470      0.00000
    394       3.8711      0.00000
    395       3.8942      0.00000
    396       4.0153      0.00000
    397       4.0664      0.00000
    398       4.0837      0.00000
    399       4.1180      0.00000
    400       4.4712      0.00000
    401       4.4745      0.00000
    402       4.4986      0.00000
    403       4.7292      0.00000
    404       4.7650      0.00000
    405       4.7794      0.00000
    406       4.8070      0.00000
    407       5.1721      0.00000
    408       5.2751      0.00000
    409       5.3675      0.00000
    410       5.3969      0.00000
    411       5.4163      0.00000
    412       5.5288      0.00000
    413       5.5899      0.00000
    414       5.8125      0.00000
    415       5.8356      0.00000
    416       5.8525      0.00000
    417       5.8759      0.00000
    418       5.9129      0.00000
    419       5.9249      0.00000
    420       6.0229      0.00000
    421       6.0588      0.00000
    422       6.0754      0.00000
    423       6.0991      0.00000
    424       6.2097      0.00000
    425       6.2924      0.00000
    426       6.4139      0.00000
    427       6.4497      0.00000
    428       6.4772      0.00000
    429       6.4881      0.00000
    430       6.5171      0.00000
    431       6.5416      0.00000
    432       6.5864      0.00000
    433       6.6221      0.00000
    434       6.6719      0.00000
    435       6.6807      0.00000
    436       6.7096      0.00000
    437       6.7432      0.00000
    438       6.8446      0.00000
    439       6.9397      0.00000
    440       6.9948      0.00000
    441       7.0392      0.00000
    442       7.0757      0.00000
    443       7.3131      0.00000
    444       7.5160      0.00000
    445       7.5214      0.00000
    446       7.6044      0.00000
    447       7.7343      0.00000
    448       7.8210      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
 -6.678   0.000   0.000  -0.012  -0.000  -6.775   0.000   0.000
  0.000  -6.559  -0.001  -0.000  -0.011   0.000  -6.660  -0.001
  0.000  -0.001  -6.552   0.000   0.000   0.000  -0.001  -6.653
 -0.012  -0.000   0.000  -6.561   0.000  -0.012  -0.000   0.000
 -0.000  -0.011   0.000   0.000  -6.678  -0.000  -0.010   0.000
 -6.775   0.000   0.000  -0.012  -0.000  -6.857   0.000   0.000
  0.000  -6.660  -0.001  -0.000  -0.010   0.000  -6.744  -0.001
  0.000  -0.001  -6.653   0.000   0.000   0.000  -0.001  -6.738
 -0.012  -0.000   0.000  -6.662   0.000  -0.012  -0.000   0.000
 -0.000  -0.010   0.000   0.000  -6.775  -0.000  -0.010   0.000
  0.000   0.000  -0.036  -0.000   0.000   0.000   0.000  -0.036
  0.000   0.001  -0.054  -0.000   0.000   0.000   0.001  -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
 -6.678   0.000   0.000  -0.012  -0.000  -6.775   0.000   0.000
  0.000  -6.559  -0.001  -0.000  -0.011   0.000  -6.660  -0.001
  0.000  -0.001  -6.552   0.000   0.000   0.000  -0.001  -6.653
 -0.012  -0.000   0.000  -6.561   0.000  -0.012  -0.000   0.000
 -0.000  -0.011   0.000   0.000  -6.678  -0.000  -0.010   0.000
 -6.775   0.000   0.000  -0.012  -0.000  -6.857   0.000   0.000
  0.000  -6.660  -0.001  -0.000  -0.010   0.000  -6.744  -0.001
  0.000  -0.001  -6.653   0.000   0.000   0.000  -0.001  -6.738
 -0.012  -0.000   0.000  -6.662   0.000  -0.012  -0.000   0.000
 -0.000  -0.010   0.000   0.000  -6.775  -0.000  -0.010   0.000
  0.000   0.000  -0.036  -0.000   0.000   0.000   0.000  -0.036
  0.000   0.001  -0.054  -0.000   0.000   0.000   0.001  -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
  3.145  -0.001   0.004  -0.229  -0.002  -2.112   0.001  -0.003   0.049   0.001   0.001   0.000   0.000  -0.000  -0.051   0.000
 -0.001   4.049  -0.014   0.001  -0.222   0.001  -2.230   0.006   0.000   0.054  -0.009   0.002  -0.264  -0.001  -0.001   0.015
  0.004  -0.014   4.327   0.007  -0.011  -0.003   0.006  -2.749  -0.004   0.008   0.861  -0.143  -0.000  -0.324  -0.000   0.000
 -0.229   0.001   0.007   4.014   0.001   0.057   0.000  -0.004  -2.212  -0.000   0.004  -0.001  -0.000  -0.000  -0.264  -0.000
 -0.002  -0.222  -0.011   0.001   3.147   0.001   0.046   0.008  -0.000  -2.116  -0.005   0.000  -0.050   0.001   0.001   0.003
 -2.112   0.001  -0.003   0.057   0.001   2.710  -0.001   0.001   0.072  -0.001  -0.001   0.000  -0.000   0.000   0.050   0.000
  0.001  -2.230   0.006   0.000   0.046  -0.001   2.246  -0.000  -0.001   0.073   0.007  -0.001   0.250   0.002   0.000  -0.017
 -0.003   0.006  -2.749  -0.004   0.008   0.001  -0.000   2.945   0.002  -0.006  -0.749   0.099   0.000   0.378   0.000   0.000
  0.049   0.000  -0.004  -2.212  -0.000   0.072  -0.001   0.002   2.239  -0.001  -0.003   0.000  -0.000  -0.000   0.251   0.000
  0.001   0.054   0.008  -0.000  -2.116  -0.001   0.073  -0.006  -0.001   2.716   0.004  -0.000   0.049  -0.000  -0.001  -0.003
  0.001  -0.009   0.861   0.004  -0.005  -0.001   0.007  -0.749  -0.003   0.004   2.316  -0.469   0.001   0.188  -0.001  -0.000
  0.000   0.002  -0.143  -0.001   0.000   0.000  -0.001   0.099   0.000  -0.000  -0.469   0.118  -0.000  -0.068   0.000   0.000
  0.000  -0.264  -0.000  -0.000  -0.050  -0.000   0.250   0.000  -0.000   0.049   0.001  -0.000   0.279   0.000  -0.000  -0.014
 -0.000  -0.001  -0.324  -0.000   0.001   0.000   0.002   0.378  -0.000  -0.000   0.188  -0.068   0.000   0.153  -0.000  -0.000
 -0.051  -0.001  -0.000  -0.264   0.001   0.050   0.000   0.000   0.251  -0.001  -0.001   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   0.007   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)  -37.70711

 E6    (eV) :   -19.9378
 E8    (eV) :   -17.7694
 % E8        : 47.12

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1353.65231  1353.65231  1353.65231
  Ewald  389195.64606388498.01108************  -417.41580  -169.76304    12.25189
  Hartree399462.65037398950.31489************  -285.92497  -153.36275    35.31847
  E(xc)   -2989.73984 -2990.29280 -3008.29164    -0.57106    -0.19875    -0.14503
  Local  ************************806752.47633   686.02202   322.10723   -52.76816
  n-local   309.13908   303.63482   242.06617     0.60561     1.94837     1.56219
  augment  3335.47628  3337.81302  3449.55812     0.61493    -0.93364    -0.38777
  Kinetic  9853.73217  9870.87811 10143.99294    17.98916    -0.70578     4.66087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -39.68003   -39.61048   -26.72146     0.02308     0.01338    -0.01588
  -------------------------------------------------------------------------------------
  Total     -70.02403   -67.18375    -6.37365     1.34297    -0.89497     0.47659
  in kB     -36.27644   -34.80501    -3.30191     0.69573    -0.46365     0.24690
  external pressure =      -24.79 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
    11.086898910  0.000000000  0.000000000     0.090196547 -0.052074996  0.000000000
     5.543449090  9.601536320  0.000000000     0.000000000  0.104149999  0.000000000
     0.000000000  0.000000000 29.052412180     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086898910 11.086898913 29.052412180     0.104149999  0.104149999  0.034420550


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.557E+00 0.293E+00 0.287E+04   0.547E+00 -.258E+00 -.287E+04   0.137E-01 -.382E-01 -.102E+01   -.165E-02 0.241E-03 0.678E-01
   0.417E+00 -.726E+00 0.287E+04   -.402E+00 0.722E+00 -.287E+04   -.972E-02 0.192E-02 -.990E+00   -.165E-02 -.499E-03 0.677E-01
   0.124E+00 -.547E+00 0.287E+04   -.963E-01 0.560E+00 -.287E+04   -.273E-01 -.164E-01 -.103E+01   -.975E-03 0.231E-02 0.668E-01
   0.110E+01 -.177E+01 0.287E+04   -.110E+01 0.178E+01 -.287E+04   -.820E-02 -.211E-02 -.103E+01   0.101E-02 -.190E-02 0.682E-01
   0.801E+00 0.163E+01 0.287E+04   -.810E+00 -.161E+01 -.287E+04   0.141E-01 -.274E-01 -.104E+01   0.241E-03 0.168E-03 0.685E-01
   0.538E+00 0.112E+01 0.287E+04   -.527E+00 -.111E+01 -.287E+04   -.889E-02 -.174E-01 -.108E+01   0.706E-03 -.857E-03 0.696E-01
   -.688E+00 0.226E+01 0.287E+04   0.693E+00 -.223E+01 -.287E+04   -.613E-02 -.367E-01 -.105E+01   -.131E-03 0.773E-03 0.677E-01
   0.145E+01 0.482E+00 0.287E+04   -.145E+01 -.478E+00 -.287E+04   -.705E-02 0.182E-02 -.104E+01   0.872E-03 -.116E-02 0.690E-01
   -.267E+00 -.199E+01 0.287E+04   0.262E+00 0.200E+01 -.287E+04   0.690E-02 -.486E-02 -.102E+01   0.219E-02 -.527E-03 0.697E-01
   -.675E-01 -.104E+01 0.288E+04   0.389E-01 0.106E+01 -.287E+04   0.321E-01 -.220E-01 -.102E+01   0.913E-03 -.114E-02 0.682E-01
   -.141E+01 -.910E+00 0.287E+04   0.139E+01 0.902E+00 -.287E+04   0.237E-01 0.605E-02 -.991E+00   -.157E-02 0.127E-02 0.690E-01
   0.367E+00 -.152E+01 0.288E+04   -.370E+00 0.154E+01 -.288E+04   0.452E-02 -.240E-01 -.102E+01   0.171E-02 0.573E-03 0.670E-01
   -.144E+01 0.101E+01 0.287E+04   0.144E+01 -.102E+01 -.287E+04   0.359E-02 0.109E-01 -.106E+01   -.173E-02 0.644E-03 0.697E-01
   -.796E+00 0.139E+01 0.288E+04   0.805E+00 -.137E+01 -.287E+04   -.885E-02 -.184E-01 -.104E+01   -.149E-02 -.294E-03 0.677E-01
   -.577E+00 0.824E+00 0.287E+04   0.576E+00 -.835E+00 -.287E+04   0.215E-02 0.776E-02 -.989E+00   0.155E-03 0.736E-03 0.691E-01
   0.795E+00 0.801E+00 0.288E+04   -.799E+00 -.782E+00 -.288E+04   0.546E-02 -.169E-01 -.103E+01   0.137E-02 -.372E-03 0.678E-01
   0.430E+00 -.200E+01 0.106E+04   -.436E+00 0.202E+01 -.106E+04   0.878E-02 -.173E-01 -.373E+00   0.472E-03 0.732E-03 0.229E+00
   -.187E+01 0.503E+00 0.107E+04   0.187E+01 -.476E+00 -.107E+04   -.322E-02 -.296E-01 -.430E+00   0.119E-02 -.292E-03 0.227E+00
   -.252E+01 -.257E+01 0.107E+04   0.252E+01 0.260E+01 -.107E+04   -.525E-02 -.369E-01 -.371E+00   -.896E-04 0.156E-02 0.225E+00
   0.383E+01 0.784E+00 0.107E+04   -.382E+01 -.746E+00 -.107E+04   -.297E-02 -.371E-01 -.325E+00   0.235E-03 -.100E-02 0.227E+00
   -.271E+00 0.137E+01 0.106E+04   0.270E+00 -.138E+01 -.106E+04   0.807E-03 0.127E-01 -.383E+00   0.373E-05 0.164E-02 0.228E+00
   0.297E+01 0.402E+01 0.106E+04   -.292E+01 -.402E+01 -.106E+04   -.537E-01 0.574E-03 -.408E+00   0.299E-03 -.793E-03 0.227E+00
   0.567E+00 -.154E+01 0.107E+04   -.541E+00 0.156E+01 -.107E+04   -.302E-01 -.178E-01 -.353E+00   -.185E-03 0.527E-03 0.227E+00
   0.134E+01 0.230E+01 0.106E+04   -.127E+01 -.229E+01 -.106E+04   -.707E-01 -.145E-02 -.440E+00   0.744E-03 -.822E-03 0.229E+00
   -.344E+01 0.473E+00 0.108E+04   0.341E+01 -.429E+00 -.108E+04   0.188E-01 -.431E-01 -.392E+00   -.678E-03 -.533E-03 0.226E+00
   -.629E+00 -.549E+01 0.107E+04   0.632E+00 0.550E+01 -.107E+04   0.155E-02 -.530E-02 -.339E+00   -.187E-03 0.144E-02 0.225E+00
   0.142E+01 0.735E+00 0.108E+04   -.142E+01 -.740E+00 -.108E+04   0.131E-02 0.981E-02 -.327E+00   -.730E-03 -.716E-03 0.226E+00
   0.255E+01 -.509E+01 0.107E+04   -.256E+01 0.508E+01 -.107E+04   0.100E-01 0.683E-02 -.353E+00   -.190E-03 0.671E-03 0.228E+00
   -.282E+01 0.358E+01 0.106E+04   0.281E+01 -.358E+01 -.106E+04   0.948E-02 0.881E-02 -.397E+00   -.537E-03 -.225E-02 0.229E+00
   -.245E+00 0.512E+00 0.106E+04   0.223E+00 -.534E+00 -.106E+04   0.263E-01 0.201E-01 -.422E+00   0.363E-04 0.118E-02 0.231E+00
   -.101E+01 0.526E+01 0.107E+04   0.969E+00 -.527E+01 -.107E+04   0.477E-01 0.663E-02 -.417E+00   -.506E-03 -.191E-02 0.227E+00
   0.440E-01 -.277E+01 0.105E+04   -.410E-01 0.267E+01 -.105E+04   -.141E-02 0.931E-01 -.505E+00   0.124E-03 0.678E-03 0.229E+00
   0.893E+01 0.173E+02 -.746E+03   -.889E+01 -.173E+02 0.745E+03   -.379E-01 0.279E-02 0.281E+00   0.211E-03 -.180E-02 0.229E+00
   0.147E+02 -.538E+01 -.733E+03   -.147E+02 0.537E+01 0.733E+03   0.180E-01 0.114E-01 0.382E+00   -.110E-03 0.911E-03 0.230E+00
   0.985E+01 0.954E+01 -.766E+03   -.988E+01 -.953E+01 0.766E+03   0.291E-01 -.550E-02 0.380E+00   0.795E-03 -.164E-02 0.227E+00
   0.268E+01 -.371E+01 -.765E+03   -.271E+01 0.367E+01 0.764E+03   0.307E-01 0.347E-01 0.417E+00   0.142E-02 0.145E-02 0.227E+00
   0.247E+01 0.138E+02 -.779E+03   -.245E+01 -.138E+02 0.778E+03   -.134E-01 0.142E-01 0.375E+00   0.145E-02 -.908E-03 0.229E+00
   -.386E+01 -.557E+01 -.781E+03   0.385E+01 0.556E+01 0.781E+03   0.109E-01 0.852E-02 0.401E+00   0.125E-02 0.275E-02 0.229E+00
   0.268E+01 0.633E+01 -.782E+03   -.268E+01 -.635E+01 0.781E+03   0.209E-02 0.189E-01 0.390E+00   0.478E-03 -.277E-03 0.229E+00
   0.703E+01 -.618E+01 -.773E+03   -.702E+01 0.624E+01 0.773E+03   -.175E-01 -.678E-01 0.404E+00   0.110E-03 0.277E-02 0.229E+00
   -.156E+02 -.745E+01 -.747E+03   0.156E+02 0.744E+01 0.746E+03   -.188E-01 0.178E-01 0.410E+00   0.173E-03 0.520E-03 0.229E+00
   -.838E+01 0.140E+02 -.742E+03   0.847E+01 -.140E+02 0.742E+03   -.972E-01 0.201E-01 0.446E+00   -.805E-03 -.354E-02 0.229E+00
   -.246E+01 -.837E+01 -.719E+03   0.245E+01 0.838E+01 0.719E+03   0.119E-01 -.188E-01 0.320E+00   -.150E-02 -.244E-03 0.231E+00
   -.938E+01 0.535E+01 -.771E+03   0.938E+01 -.542E+01 0.770E+03   -.743E-02 0.919E-01 0.421E+00   -.166E-03 -.292E-02 0.227E+00
   -.667E+01 -.153E+02 -.756E+03   0.666E+01 0.154E+02 0.755E+03   0.618E-02 -.871E-01 0.445E+00   0.600E-03 0.247E-02 0.229E+00
   -.174E+01 -.145E+01 -.786E+03   0.172E+01 0.146E+01 0.786E+03   0.171E-01 -.437E-02 0.375E+00   -.173E-03 0.145E-03 0.227E+00
   0.370E+01 -.190E+02 -.773E+03   -.370E+01 0.189E+02 0.772E+03   0.417E-02 0.816E-01 0.225E+00   -.195E-02 0.139E-02 0.229E+00
   -.327E+01 0.609E+01 -.783E+03   0.329E+01 -.608E+01 0.783E+03   -.189E-01 -.313E-02 0.379E+00   -.175E-02 -.108E-02 0.228E+00
   0.111E+02 0.590E+02 -.242E+04   -.111E+02 -.595E+02 0.242E+04   -.514E-01 0.522E+00 0.147E+01   -.113E-02 -.159E-02 0.749E-01
   0.259E+02 0.593E+02 -.260E+04   -.259E+02 -.594E+02 0.260E+04   -.124E-02 0.178E+00 0.968E+00   0.122E-02 -.191E-02 0.714E-01
   0.681E+02 0.566E+02 -.250E+04   -.686E+02 -.574E+02 0.250E+04   0.525E+00 0.849E+00 0.224E+01   0.258E-02 0.957E-04 0.749E-01
   -.103E+02 0.664E+02 -.258E+04   0.104E+02 -.664E+02 0.258E+04   -.246E-01 0.568E-01 0.877E+00   -.791E-03 -.175E-02 0.704E-01
   0.223E+02 -.823E+02 -.246E+04   -.220E+02 0.832E+02 0.245E+04   -.334E+00 -.846E+00 0.228E+01   -.762E-03 0.551E-03 0.742E-01
   0.117E+02 -.241E+02 -.262E+04   -.118E+02 0.242E+02 0.262E+04   0.629E-01 -.804E-01 0.882E+00   -.934E-03 0.722E-03 0.704E-01
   0.522E+02 -.278E+02 -.257E+04   -.526E+02 0.280E+02 0.257E+04   0.385E+00 -.239E+00 0.121E+01   0.189E-02 0.314E-02 0.748E-01
   0.881E+01 0.733E+01 -.264E+04   -.883E+01 -.730E+01 0.264E+04   0.188E-01 -.224E-01 0.964E+00   0.688E-04 0.206E-02 0.709E-01
   0.115E+02 0.176E+02 -.264E+04   -.115E+02 -.177E+02 0.264E+04   0.487E-01 0.117E+00 0.960E+00   0.158E-02 -.267E-02 0.710E-01
   -.114E+01 0.119E+02 -.261E+04   0.103E+01 -.119E+02 0.261E+04   0.984E-01 0.203E-01 0.984E+00   0.336E-03 -.796E-03 0.720E-01
   -.276E+02 0.190E+02 -.263E+04   0.276E+02 -.190E+02 0.263E+04   0.111E-01 0.401E-01 0.937E+00   -.202E-02 -.262E-02 0.703E-01
   -.777E+02 0.219E+02 -.252E+04   0.778E+02 -.221E+02 0.252E+04   -.170E+00 0.144E+00 0.684E+00   -.185E-02 -.233E-02 0.728E-01
   -.132E+02 -.228E+02 -.263E+04   0.132E+02 0.228E+02 0.263E+04   -.398E-01 -.573E-01 0.953E+00   0.123E-02 0.173E-02 0.724E-01
   -.456E+02 -.831E+02 -.247E+04   0.459E+02 0.832E+02 0.247E+04   -.349E+00 -.200E-01 0.352E+00   -.104E-02 0.160E-02 0.762E-01
   -.686E+01 -.517E+02 -.262E+04   0.693E+01 0.519E+02 0.262E+04   -.593E-01 -.159E+00 0.955E+00   -.347E-03 0.272E-03 0.720E-01
   -.355E+02 -.289E+02 -.261E+04   0.355E+02 0.289E+02 0.261E+04   -.527E-01 -.479E-01 0.949E+00   -.182E-04 0.354E-02 0.726E-01
   -.129E+02 0.243E+02 -.227E+03   0.121E+02 -.237E+02 0.225E+03   0.108E+01 -.132E+01 0.459E+01   -.122E-03 0.593E-04 -.617E-02
   -.499E+02 -.347E+02 -.251E+03   0.537E+02 0.369E+02 0.247E+03   -.318E+01 -.177E+01 0.520E+01   -.103E-04 0.198E-03 -.526E-02
   -.308E+02 0.325E+02 -.314E+03   0.373E+02 -.356E+02 0.317E+03   -.660E+01 0.335E+01 -.281E+01   -.755E-03 0.367E-03 -.630E-02
   0.203E+02 -.918E+02 -.331E+03   -.205E+02 0.994E+02 0.334E+03   0.121E+00 -.767E+01 -.277E+01   -.431E-04 -.568E-03 -.636E-02
   -.446E+02 -.137E+03 -.169E+04   0.211E+02 0.135E+03 0.170E+04   0.228E+02 0.269E+01 -.110E+02   -.493E-03 -.285E-03 -.345E-01
   0.171E+03 -.247E+01 -.181E+04   -.201E+03 -.192E+02 0.179E+04   0.310E+02 0.218E+02 0.219E+02   0.372E-03 0.118E-02 -.369E-01
   -.197E+03 0.240E+03 -.166E+04   0.221E+03 -.268E+03 0.167E+04   -.252E+02 0.282E+02 -.905E+01   -.161E-02 0.156E-02 -.361E-01
   0.253E+03 0.437E+01 -.166E+04   -.299E+03 -.133E+01 0.166E+04   0.478E+02 -.419E+01 -.202E+01   0.151E-02 0.381E-03 -.382E-01
   -.169E+03 -.682E+02 -.174E+04   0.171E+03 0.766E+02 0.175E+04   -.226E+01 -.791E+01 -.154E+02   -.126E-02 0.459E-03 -.371E-01
 -----------------------------------------------------------------------------------------------
   -.655E+02 -.335E+02 0.878E+00   0.000E+00 0.711E-13 0.200E-10   0.655E+02 0.335E+02 -.102E+02   -.238E-02 0.346E-02 0.934E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.00160      6.36621      0.02014         0.001601     -0.003783     -0.003871
      9.61846      8.76679      0.01577         0.002952     -0.002369      0.005064
      8.23233      6.36705      0.02036        -0.000837     -0.000930     -0.016381
      6.84433      8.76718      0.02691         0.000388     -0.002360     -0.006449
     12.38655      3.96468      0.02120         0.004996     -0.001741     -0.001878
     11.00361      1.56244      0.03064         0.002497     -0.000711      0.000188
      9.61778      3.96465      0.02322        -0.000826     -0.001779     -0.012110
      2.68863      1.56521      0.02082        -0.001049      0.004472     -0.004227
     15.15969      8.76654      0.03141         0.004177     -0.002361     -0.000024
     13.77161      6.36766      0.01684         0.004309     -0.002679     -0.003189
     12.38690      8.76607      0.02273         0.003169     -0.000514      0.005542
      5.45864      6.36672      0.01684         0.003377     -0.003890     -0.007935
      8.23069      1.56240      0.02678         0.001733      0.001841     -0.002942
      6.84664      3.96362      0.02077        -0.001615      0.001181     -0.004881
      5.45975      1.56322      0.02575         0.001343     -0.002359     -0.006711
      4.07306      3.96397      0.01685         0.002581      0.001619     -0.011891
     12.38740      7.16130      2.31773         0.002818     -0.002407     -0.006404
     11.00334      4.75773      2.31815         0.000121     -0.001895     -0.014462
      9.61825      7.16448      2.31457        -0.003224     -0.001892     -0.005390
     13.77338      4.76028      2.30760         0.004779     -0.000466      0.000071
     11.00324      9.56070      2.32344         0.000519      0.002517     -0.000991
      4.07713      2.36120      2.31957        -0.007312     -0.002578     -0.020072
      8.23492      9.56578      2.31471        -0.004021      0.003353     -0.009472
     12.39295      2.35720      2.32189        -0.000520      0.005692      0.004548
      8.23231      4.76017      2.31237        -0.003944     -0.000056     -0.003658
      6.84338      7.16142      2.31391         0.004542     -0.001603      0.000145
      5.45869      4.75870      2.30725        -0.000399      0.004186     -0.011140
     15.15993      7.15912      2.31713         0.002819     -0.000038     -0.003403
      9.61915      2.35518      2.32164        -0.001729      0.005244     -0.001753
     13.77288      9.56058      2.32671         0.004264     -0.000332     -0.003699
      6.84550      2.35879      2.32201         0.001331      0.001484     -0.008294
     16.54698      9.55488      2.33495         0.001720     -0.000603     -0.002663
      5.46114      3.15257      4.57366         0.000709      0.001568     -0.016731
      4.06876      5.55248      4.55359         0.004728      0.006531      0.006175
      2.68349      3.15210      4.57329        -0.000008      0.003834      0.003559
     12.38372      5.55057      4.56892         0.001354      0.001328     -0.009146
      6.84591      0.75593      4.58690         0.004263      0.005976     -0.005016
     11.00183      7.95670      4.58117         0.002417      0.001195     -0.011060
      4.07284      0.75855      4.58204        -0.001511     -0.006437     -0.008582
     13.77369      7.96175      4.57697        -0.000730     -0.003284     -0.001529
      9.62169      5.55323      4.56643        -0.016792      0.004097      0.014725
      8.24102      3.15072      4.57069        -0.013812      0.008678      0.006699
      6.84572      5.55587      4.55637        -0.001449     -0.004537      0.020379
     11.00536      3.14543      4.57934        -0.012827      0.017436      0.004777
      8.23060      7.97087      4.56304         0.004497     -0.032557      0.023557
      1.30012      0.75462      4.58681        -0.001390     -0.001459     -0.013763
      5.45909      7.95065      4.59136         0.001032     -0.010365      0.003568
      9.61872      0.75184      4.59092        -0.004797      0.005153     -0.003942
      6.84868      3.93714      6.84328        -0.006004      0.002594      0.011059
      5.45488      1.54298      6.88548         0.015889      0.017045     -0.022213
      4.05070      3.93915      6.84122         0.029673     -0.011056     -0.023234
      8.23086      1.54710      6.88950        -0.001493      0.006129     -0.023311
      5.45455      6.34748      6.85103        -0.007989     -0.015824      0.003307
     15.15354      8.75362      6.89256         0.000204      0.001683     -0.014806
     13.75382      6.35869      6.84168        -0.005450      0.000580     -0.008163
     12.38431      8.75445      6.88678        -0.001503      0.010925     -0.016817
      2.67928      1.54478      6.88553         0.004227     -0.000470     -0.021070
     12.37834      3.94920      6.87786        -0.012200      0.002831     -0.018985
     10.99881      1.54803      6.89332        -0.011509      0.012782     -0.025367
      9.62308      3.94710      6.87621        -0.012932      0.003866     -0.035839
      9.61649      8.75736      6.88093        -0.010674     -0.016995     -0.027387
      8.24402      6.36845      6.83100        -0.018252     -0.020059      0.026684
      6.84650      8.75715      6.88572         0.002005     -0.017679     -0.030090
     11.00229      6.35464      6.87874        -0.016244     -0.011829     -0.026459
      8.35031      3.63465      9.63499         0.327804     -0.714024      1.902725
      8.19993      5.40284      8.75463         0.586978      0.361159      0.713505
      5.54499      4.86613      9.57941        -0.086652      0.233961     -0.062033
      4.71915      6.18154      9.56091        -0.088958     -0.112631      0.028861
      7.66921      5.10799      9.57045        -0.726281      0.289339     -0.084031
      4.71267      5.26440      9.21987         0.162645      0.138336      0.145536
      8.63416      3.29763     10.64558        -1.475197      0.484297     -0.300119
      6.30299      4.56008     11.45250         1.404800     -1.144930      0.652793
      7.78198      4.48991     11.43639        -0.049133      0.508571     -2.599884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000339     -0.000093      0.008910


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -453.3776402015 eV

  energy  without entropy=     -453.3760849355  energy(sigma->0) =     -453.37712178
 


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




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



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   7.203   7.792
    2        0.375   0.213   7.203   7.791
    3        0.375   0.214   7.203   7.792
    4        0.375   0.214   7.202   7.792
    5        0.375   0.214   7.203   7.792
    6        0.376   0.214   7.203   7.793
    7        0.375   0.214   7.203   7.792
    8        0.375   0.214   7.203   7.792
    9        0.376   0.214   7.202   7.792
   10        0.374   0.213   7.204   7.791
   11        0.375   0.214   7.202   7.792
   12        0.375   0.213   7.204   7.791
   13        0.375   0.214   7.203   7.792
   14        0.375   0.214   7.203   7.792
   15        0.375   0.215   7.202   7.792
   16        0.375   0.214   7.203   7.792
   17        0.365   0.273   7.198   7.835
   18        0.366   0.273   7.197   7.836
   19        0.365   0.273   7.198   7.836
   20        0.365   0.274   7.198   7.838
   21        0.365   0.273   7.198   7.836
   22        0.366   0.274   7.197   7.837
   23        0.365   0.273   7.199   7.837
   24        0.366   0.274   7.196   7.835
   25        0.366   0.273   7.198   7.837
   26        0.365   0.273   7.198   7.837
   27        0.366   0.274   7.198   7.838
   28        0.365   0.273   7.198   7.837
   29        0.365   0.273   7.197   7.835
   30        0.365   0.273   7.197   7.835
   31        0.366   0.273   7.198   7.836
   32        0.365   0.273   7.197   7.835
   33        0.366   0.275   7.195   7.835
   34        0.366   0.274   7.199   7.839
   35        0.366   0.275   7.194   7.835
   36        0.366   0.273   7.197   7.836
   37        0.365   0.272   7.197   7.834
   38        0.365   0.271   7.198   7.834
   39        0.365   0.273   7.197   7.835
   40        0.365   0.273   7.197   7.835
   41        0.366   0.273   7.198   7.836
   42        0.366   0.273   7.198   7.836
   43        0.366   0.274   7.197   7.837
   44        0.366   0.273   7.198   7.837
   45        0.366   0.273   7.201   7.839
   46        0.365   0.273   7.197   7.836
   47        0.365   0.274   7.192   7.831
   48        0.365   0.273   7.198   7.836
   49        0.372   0.214   7.214   7.800
   50        0.375   0.213   7.204   7.792
   51        0.366   0.212   7.209   7.788
   52        0.375   0.214   7.202   7.792
   53        0.362   0.215   7.206   7.784
   54        0.374   0.213   7.206   7.792
   55        0.376   0.215   7.208   7.799
   56        0.376   0.215   7.201   7.791
   57        0.375   0.214   7.202   7.791
   58        0.375   0.214   7.203   7.792
   59        0.375   0.214   7.201   7.790
   60        0.376   0.216   7.208   7.800
   61        0.376   0.215   7.201   7.792
   62        0.382   0.225   7.213   7.820
   63        0.374   0.213   7.204   7.791
   64        0.375   0.215   7.202   7.792
   65        1.001   0.593   0.300   1.895
   66        1.130   0.665   0.319   2.114
   67        1.143   0.641   0.344   2.128
   68        1.173   0.623   0.349   2.145
   69        0.152   0.625   0.000   0.778
   70        0.148   0.638   0.000   0.786
   71        0.153   0.622   0.000   0.775
   72        0.155   0.620   0.000   0.775
   73        0.535   0.658   0.077   1.271
--------------------------------------------------
tot          29.27   21.29  462.23  512.80
 
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   -0.01   -0.01
 

 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):     5306.243
                            User time (sec):     4267.959
                          System time (sec):     1038.284
                         Elapsed time (sec):     5316.090
  
                   Maximum memory used (kb):      211600.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       319729
                          Major page faults:            7
                 Voluntary context switches:         3101