 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 05 2025 02:06:07) complex          
  
 executed on             LinuxIFC date 2026.09.04  05:10:06
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Hf_pv 06Sep2000               
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Pb_d 06Sep2000                
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Hf_pv 06Sep2000               
   SHA256 =  326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de Hf
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Hf: 5p6s5d                                                           
   LEXCH  = PE                                                                  
   EATOM  =   860.9206 eV,   63.2759 Ry                                         
                                                                                
   TITEL  = PAW_PBE Hf_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.500    partial core radius                                     
   POMASS =  178.490; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.600    outmost cutoff radius                                   
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)           
   ENMAX  =  220.334; ENMIN  =  165.250 eV                                      
   RCLOC  =    2.212    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  380.878                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.665    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.681    radius for radial grids                                 
   RDEPT  =    2.139    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   15 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -65259.4397   2.0000                                         
     2  0  0.50    -11157.9884   2.0000                                         
     2  1  1.50     -9795.2114   6.0000                                         
     3  0  0.50     -2541.4060   2.0000                                         
     3  1  1.50     -2134.4772   6.0000                                         
     3  2  2.50     -1653.5420  10.0000                                         
     4  0  0.50      -510.9577   2.0000                                         
     4  1  1.50      -377.5024   6.0000                                         
     4  2  2.50      -205.2086  10.0000                                         
     4  3  3.50       -15.4906  14.0000                                         
     5  0  0.50       -65.6020   2.0000                                         
     5  1  1.50       -34.2798   6.0000                                         
     5  2  2.50        -1.9877   3.0000                                         
     6  0  0.50        -4.7357   1.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -34.2797769     23  2.500                                             
     1    -35.6403595     23  2.500                                             
     2     -1.9876655     23  2.500                                             
     2      0.0744675     23  2.500                                             
     0     -4.7356889     23  2.600                                             
     0      3.2364748     23  2.600                                             
  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=           1  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=           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
    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 Cl 06Sep2000                  
   SHA256 =  9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931 Cl
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     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
 
 POTCAR:    PAW_PBE Pb_d 06Sep2000                
   SHA256 =  fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abd Pb
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Pb:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1661.6185 eV,  122.1255 Ry                                         
                                                                                
   TITEL  = PAW_PBE Pb_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  207.200; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    3.260; RWIGS  =    1.725    wigner-seitz radius (au A)           
   ENMAX  =  237.835; ENMIN  =  178.376 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  391.914                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.565    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.643    radius for radial grids                                 
   RDEPT  =    2.092    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -88091.8466   2.0000                                         
     2  0  0.50    -15753.4197   2.0000                                         
     2  1  1.50    -13508.1797   6.0000                                         
     3  0  0.50     -3781.7194   2.0000                                         
     3  1  1.50     -3138.2529   6.0000                                         
     3  2  2.50     -2483.2977  10.0000                                         
     4  0  0.50      -856.2895   2.0000                                         
     4  1  1.50      -645.4942   6.0000                                         
     4  2  2.50      -401.8768  10.0000                                         
     4  3  3.50      -132.9059  14.0000                                         
     5  0  0.50      -144.0950   2.0000                                         
     5  1  1.50       -85.7879   6.0000                                         
     5  2  2.50       -21.1769  10.0000                                         
     6  0  0.50       -12.0372   2.0000                                         
     6  1  1.50        -3.4971   2.0000                                         
     5  3  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -21.1768523     23  2.500                                             
     2      1.3605826     23  2.500                                             
     0    -12.0371562     23  2.500                                             
     0     13.6058260     23  2.500                                             
     1     -3.4971339     23  2.500                                             
     1     13.6058260     23  2.500                                             
     3     -1.3605826      7  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 O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   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
 
  PAW_PBE Hf_pv 06Sep2000               :
 energy of atom  1       EATOM= -860.9206
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  2       EATOM= -409.7259
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
  PAW_PBE Pb_d 06Sep2000                :
 energy of atom  3       EATOM=-1661.6185
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: HfCl2/PbO2 theta00-r01                  
  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

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: HfCl2/PbO2 theta00-r01                  
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.427-   2 2.54   2 2.54   2 2.54   3 2.59   3 2.59   3 2.59
   2  0.667  0.333  0.481-   1 2.54   1 2.54   1 2.54
   3  0.667  0.333  0.370-   1 2.59   1 2.59   1 2.59
   4  0.000  0.000  0.594-   6 2.22   6 2.22   6 2.22   5 2.23   5 2.23   5 2.23
   5  0.667  0.333  0.630-   4 2.23   4 2.23   4 2.23
   6  0.333  0.667  0.558-   4 2.22   4 2.22   4 2.22
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     3.3755900661
 B/A-ratio  =     1.7321494353
 C/A-ratio  =     8.8873350771
  
  Lattice vectors:
  
 A1 = (   1.6877950330,   2.9235132134,   0.0000000000)
 A2 = (   1.6877950330,  -2.9235132134,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -30.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 base centered orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.


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

 Routine SETGRP: Setting up the symmetry group for a 
 base centered orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


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

 
 
 KPOINTS: HfCl2/PbO2 vacuum convergence 15x15x1   

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000    -0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     64 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.066667  0.000000  0.000000      4.000000
  0.133333 -0.000000  0.000000      4.000000
  0.200000  0.000000  0.000000      4.000000
  0.266667  0.000000  0.000000      4.000000
  0.333333  0.000000  0.000000      4.000000
  0.400000  0.000000  0.000000      4.000000
  0.466667 -0.000000  0.000000      4.000000
  0.000000  0.066667  0.000000      2.000000
  0.066667  0.066667  0.000000      4.000000
  0.133333  0.066667  0.000000      4.000000
  0.200000  0.066667  0.000000      4.000000
  0.266667  0.066667  0.000000      4.000000
  0.333333  0.066667  0.000000      4.000000
  0.400000  0.066667  0.000000      4.000000
  0.466667  0.066667  0.000000      4.000000
 -0.466667  0.066667  0.000000      4.000000
 -0.400000  0.066667  0.000000      4.000000
 -0.333333  0.066667  0.000000      4.000000
 -0.266667  0.066667  0.000000      4.000000
 -0.200000  0.066667  0.000000      4.000000
 -0.133333  0.066667  0.000000      2.000000
  0.000000  0.133333  0.000000      2.000000
  0.066667  0.133333  0.000000      4.000000
  0.133333  0.133333  0.000000      4.000000
  0.200000  0.133333  0.000000      4.000000
  0.266667  0.133333  0.000000      4.000000
  0.333333  0.133333  0.000000      4.000000
  0.400000  0.133333  0.000000      4.000000
  0.466667  0.133333  0.000000      4.000000
 -0.466667  0.133333  0.000000      4.000000
 -0.400000  0.133333  0.000000      4.000000
 -0.333333  0.133333  0.000000      4.000000
 -0.266667  0.133333  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.066667  0.200000  0.000000      4.000000
  0.133333  0.200000  0.000000      4.000000
  0.200000  0.200000  0.000000      4.000000
  0.266667  0.200000  0.000000      4.000000
  0.333333  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.466667  0.200000  0.000000      4.000000
 -0.466667  0.200000  0.000000      4.000000
 -0.400000  0.200000  0.000000      2.000000
  0.000000  0.266667  0.000000      2.000000
  0.066667  0.266667  0.000000      4.000000
  0.133333  0.266667  0.000000      4.000000
  0.200000  0.266667  0.000000      4.000000
  0.266667  0.266667  0.000000      4.000000
  0.333333  0.266667  0.000000      4.000000
  0.400000  0.266667  0.000000      4.000000
  0.466667  0.266667  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.066667  0.333333  0.000000      4.000000
  0.133333  0.333333  0.000000      4.000000
  0.200000  0.333333  0.000000      4.000000
  0.266667  0.333333  0.000000      4.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.066667  0.400000  0.000000      4.000000
  0.133333  0.400000  0.000000      4.000000
  0.200000  0.400000  0.000000      2.000000
  0.000000  0.466667  0.000000      2.000000
  0.066667  0.466667  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.019750  0.011402  0.000000      4.000000
  0.039499  0.022804  0.000000      4.000000
  0.059249  0.034205  0.000000      4.000000
  0.078999  0.045607  0.000000      4.000000
  0.098748  0.057009  0.000000      4.000000
  0.118498  0.068411  0.000000      4.000000
  0.138247  0.079813  0.000000      4.000000
  0.000000  0.022804  0.000000      2.000000
  0.019750  0.034205  0.000000      4.000000
  0.039499  0.045607  0.000000      4.000000
  0.059249  0.057009  0.000000      4.000000
  0.078999  0.068411  0.000000      4.000000
  0.098748  0.079813  0.000000      4.000000
  0.118498  0.091214  0.000000      4.000000
  0.138247  0.102616  0.000000      4.000000
 -0.138247 -0.057009  0.000000      4.000000
 -0.118498 -0.045607  0.000000      4.000000
 -0.098748 -0.034205  0.000000      4.000000
 -0.078999 -0.022804  0.000000      4.000000
 -0.059249 -0.011402  0.000000      4.000000
 -0.039499  0.000000  0.000000      2.000000
  0.000000  0.045607  0.000000      2.000000
  0.019750  0.057009  0.000000      4.000000
  0.039499  0.068411  0.000000      4.000000
  0.059249  0.079813  0.000000      4.000000
  0.078999  0.091214  0.000000      4.000000
  0.098748  0.102616  0.000000      4.000000
  0.118498  0.114018  0.000000      4.000000
  0.138247  0.125420  0.000000      4.000000
 -0.138247 -0.034205  0.000000      4.000000
 -0.118498 -0.022804  0.000000      4.000000
 -0.098748 -0.011402  0.000000      4.000000
 -0.078999  0.000000  0.000000      2.000000
  0.000000  0.068411  0.000000      2.000000
  0.019750  0.079813  0.000000      4.000000
  0.039499  0.091214  0.000000      4.000000
  0.059249  0.102616  0.000000      4.000000
  0.078999  0.114018  0.000000      4.000000
  0.098748  0.125420  0.000000      4.000000
  0.118498  0.136822  0.000000      4.000000
  0.138247  0.148223  0.000000      4.000000
 -0.138247 -0.011402  0.000000      4.000000
 -0.118498  0.000000  0.000000      2.000000
  0.000000  0.091214  0.000000      2.000000
  0.019750  0.102616  0.000000      4.000000
  0.039499  0.114018  0.000000      4.000000
  0.059249  0.125420  0.000000      4.000000
  0.078999  0.136822  0.000000      4.000000
  0.098748  0.148223  0.000000      4.000000
  0.118498  0.159625  0.000000      4.000000
  0.138247  0.171027  0.000000      2.000000
  0.000000  0.114018  0.000000      2.000000
  0.019750  0.125420  0.000000      4.000000
  0.039499  0.136822  0.000000      4.000000
  0.059249  0.148223  0.000000      4.000000
  0.078999  0.159625  0.000000      4.000000
  0.098748  0.171027  0.000000      2.000000
  0.000000  0.136822  0.000000      2.000000
  0.019750  0.148223  0.000000      4.000000
  0.039499  0.159625  0.000000      4.000000
  0.059249  0.171027  0.000000      2.000000
  0.000000  0.159625  0.000000      2.000000
  0.019750  0.171027  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     64   k-points in BZ     NKDIM =     64   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 188160
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 281928
   dimension x,y,z NGX =    28 NGY =   28 NGZ =  240
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=  480
   support grid    NGXF=   112 NGYF=  112 NGZF=  960
   ions per type =               1   2   1   2
   NGX,Y,Z   is equivalent  to a cutoff of  13.79, 13.79, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.58, 27.58, 26.60 a.u.

 SYSTEM =  HfCl2/PbO2 PBE-D3BJ vacuum 30 A dipole  
 POSCAR =  HfCl2/PbO2 theta00-r01                  

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   6.45  6.46 57.37*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-06   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.260E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 178.49 35.45207.20 16.00
  Ionic Valenz
   ZVAL   =  10.00  7.00 14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =      50.0000    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
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      49.34       332.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.904912  1.710035 11.141335  0.818865
  Thomas-Fermi vector in A             =   2.028416
 
 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        =      T    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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :      296.06
      direct lattice vectors                 reciprocal lattice vectors
     3.375590066  0.000000000  0.000000000     0.296244503  0.171027105  0.000000000
    -1.687795033  2.923513213  0.000000000     0.000000000  0.342054209  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.375590066  3.375734229 30.000000000     0.342068817  0.342054209  0.033333333


 
 k-points in units of 2pi/SCALE and weight: HfCl2/PbO2 vacuum convergence 15x15x1   
   0.00000000  0.00000000  0.00000000       0.004
   0.01974963  0.01140181  0.00000000       0.018
   0.03949927  0.02280361  0.00000000       0.018
   0.05924890  0.03420542  0.00000000       0.018
   0.07899853  0.04560723  0.00000000       0.018
   0.09874817  0.05700903  0.00000000       0.018
   0.11849780  0.06841084  0.00000000       0.018
   0.13824743  0.07981265  0.00000000       0.018
   0.00000000  0.02280361  0.00000000       0.009
   0.01974963  0.03420542  0.00000000       0.018
   0.03949927  0.04560723  0.00000000       0.018
   0.05924890  0.05700903  0.00000000       0.018
   0.07899853  0.06841084  0.00000000       0.018
   0.09874817  0.07981265  0.00000000       0.018
   0.11849780  0.09121446  0.00000000       0.018
   0.13824743  0.10261626  0.00000000       0.018
  -0.13824743 -0.05700903  0.00000000       0.018
  -0.11849780 -0.04560723  0.00000000       0.018
  -0.09874817 -0.03420542  0.00000000       0.018
  -0.07899853 -0.02280361  0.00000000       0.018
  -0.05924890 -0.01140181  0.00000000       0.018
  -0.03949927  0.00000000  0.00000000       0.009
   0.00000000  0.04560723  0.00000000       0.009
   0.01974963  0.05700903  0.00000000       0.018
   0.03949927  0.06841084  0.00000000       0.018
   0.05924890  0.07981265  0.00000000       0.018
   0.07899853  0.09121446  0.00000000       0.018
   0.09874817  0.10261626  0.00000000       0.018
   0.11849780  0.11401807  0.00000000       0.018
   0.13824743  0.12541988  0.00000000       0.018
  -0.13824743 -0.03420542  0.00000000       0.018
  -0.11849780 -0.02280361  0.00000000       0.018
  -0.09874817 -0.01140181  0.00000000       0.018
  -0.07899853  0.00000000  0.00000000       0.009
   0.00000000  0.06841084  0.00000000       0.009
   0.01974963  0.07981265  0.00000000       0.018
   0.03949927  0.09121446  0.00000000       0.018
   0.05924890  0.10261626  0.00000000       0.018
   0.07899853  0.11401807  0.00000000       0.018
   0.09874817  0.12541988  0.00000000       0.018
   0.11849780  0.13682168  0.00000000       0.018
   0.13824743  0.14822349  0.00000000       0.018
  -0.13824743 -0.01140181  0.00000000       0.018
  -0.11849780  0.00000000  0.00000000       0.009
   0.00000000  0.09121446  0.00000000       0.009
   0.01974963  0.10261626  0.00000000       0.018
   0.03949927  0.11401807  0.00000000       0.018
   0.05924890  0.12541988  0.00000000       0.018
   0.07899853  0.13682168  0.00000000       0.018
   0.09874817  0.14822349  0.00000000       0.018
   0.11849780  0.15962530  0.00000000       0.018
   0.13824743  0.17102710  0.00000000       0.009
   0.00000000  0.11401807  0.00000000       0.009
   0.01974963  0.12541988  0.00000000       0.018
   0.03949927  0.13682168  0.00000000       0.018
   0.05924890  0.14822349  0.00000000       0.018
   0.07899853  0.15962530  0.00000000       0.018
   0.09874817  0.17102710  0.00000000       0.009
   0.00000000  0.13682168  0.00000000       0.009
   0.01974963  0.14822349  0.00000000       0.018
   0.03949927  0.15962530  0.00000000       0.018
   0.05924890  0.17102710  0.00000000       0.009
   0.00000000  0.15962530  0.00000000       0.009
   0.01974963  0.17102710  0.00000000       0.009
 
 k-points in reciprocal lattice and weights: HfCl2/PbO2 vacuum convergence 15x15x1   
   0.00000000  0.00000000  0.00000000       0.004
   0.06666667  0.00000000  0.00000000       0.018
   0.13333333 -0.00000000  0.00000000       0.018
   0.20000000  0.00000000  0.00000000       0.018
   0.26666667  0.00000000  0.00000000       0.018
   0.33333333  0.00000000  0.00000000       0.018
   0.40000000  0.00000000  0.00000000       0.018
   0.46666667 -0.00000000  0.00000000       0.018
   0.00000000  0.06666667  0.00000000       0.009
   0.06666667  0.06666667  0.00000000       0.018
   0.13333333  0.06666667  0.00000000       0.018
   0.20000000  0.06666667  0.00000000       0.018
   0.26666667  0.06666667  0.00000000       0.018
   0.33333333  0.06666667  0.00000000       0.018
   0.40000000  0.06666667  0.00000000       0.018
   0.46666667  0.06666667  0.00000000       0.018
  -0.46666667  0.06666667  0.00000000       0.018
  -0.40000000  0.06666667  0.00000000       0.018
  -0.33333333  0.06666667  0.00000000       0.018
  -0.26666667  0.06666667  0.00000000       0.018
  -0.20000000  0.06666667  0.00000000       0.018
  -0.13333333  0.06666667  0.00000000       0.009
   0.00000000  0.13333333  0.00000000       0.009
   0.06666667  0.13333333  0.00000000       0.018
   0.13333333  0.13333333  0.00000000       0.018
   0.20000000  0.13333333  0.00000000       0.018
   0.26666667  0.13333333  0.00000000       0.018
   0.33333333  0.13333333  0.00000000       0.018
   0.40000000  0.13333333  0.00000000       0.018
   0.46666667  0.13333333  0.00000000       0.018
  -0.46666667  0.13333333  0.00000000       0.018
  -0.40000000  0.13333333  0.00000000       0.018
  -0.33333333  0.13333333  0.00000000       0.018
  -0.26666667  0.13333333  0.00000000       0.009
   0.00000000  0.20000000  0.00000000       0.009
   0.06666667  0.20000000  0.00000000       0.018
   0.13333333  0.20000000  0.00000000       0.018
   0.20000000  0.20000000  0.00000000       0.018
   0.26666667  0.20000000  0.00000000       0.018
   0.33333333  0.20000000  0.00000000       0.018
   0.40000000  0.20000000  0.00000000       0.018
   0.46666667  0.20000000  0.00000000       0.018
  -0.46666667  0.20000000  0.00000000       0.018
  -0.40000000  0.20000000  0.00000000       0.009
   0.00000000  0.26666667  0.00000000       0.009
   0.06666667  0.26666667  0.00000000       0.018
   0.13333333  0.26666667  0.00000000       0.018
   0.20000000  0.26666667  0.00000000       0.018
   0.26666667  0.26666667  0.00000000       0.018
   0.33333333  0.26666667  0.00000000       0.018
   0.40000000  0.26666667  0.00000000       0.018
   0.46666667  0.26666667  0.00000000       0.009
   0.00000000  0.33333333  0.00000000       0.009
   0.06666667  0.33333333  0.00000000       0.018
   0.13333333  0.33333333  0.00000000       0.018
   0.20000000  0.33333333  0.00000000       0.018
   0.26666667  0.33333333  0.00000000       0.018
   0.33333333  0.33333333  0.00000000       0.009
   0.00000000  0.40000000  0.00000000       0.009
   0.06666667  0.40000000  0.00000000       0.018
   0.13333333  0.40000000  0.00000000       0.018
   0.20000000  0.40000000  0.00000000       0.009
   0.00000000  0.46666667  0.00000000       0.009
   0.06666667  0.46666667  0.00000000       0.009
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.42720621
   0.66666667  0.33333333  0.48144232
   0.66666667  0.33333333  0.37028641
   0.00000000  0.00000000  0.59381717
   0.66666667  0.33333333  0.62971359
   0.33333333  0.66666667  0.55812567
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 12.81618640
   1.68779503  0.97450440 14.44326956
   1.68779503  0.97450440 11.10859222
   0.00000000  0.00000000 17.81451524
   1.68779503  0.97450440 18.89140778
  -0.00000000  1.94900881 16.74377009
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    8731
 k-point  2 :   0.0667 0.0000 0.0000  plane waves:    8713
 k-point  3 :   0.1333-0.0000 0.0000  plane waves:    8737
 k-point  4 :   0.2000 0.0000 0.0000  plane waves:    8739
 k-point  5 :   0.2667 0.0000 0.0000  plane waves:    8727
 k-point  6 :   0.3333 0.0000 0.0000  plane waves:    8699
 k-point  7 :   0.4000 0.0000 0.0000  plane waves:    8637
 k-point  8 :   0.4667-0.0000 0.0000  plane waves:    8624
 k-point  9 :   0.0000 0.0667 0.0000  plane waves:    8713
 k-point 10 :   0.0667 0.0667 0.0000  plane waves:    8737
 k-point 11 :   0.1333 0.0667 0.0000  plane waves:    8736
 k-point 12 :   0.2000 0.0667 0.0000  plane waves:    8711
 k-point 13 :   0.2667 0.0667 0.0000  plane waves:    8694
 k-point 14 :   0.3333 0.0667 0.0000  plane waves:    8666
 k-point 15 :   0.4000 0.0667 0.0000  plane waves:    8643
 k-point 16 :   0.4667 0.0667 0.0000  plane waves:    8634
 k-point 17 :  -0.4667 0.0667 0.0000  plane waves:    8643
 k-point 18 :  -0.4000 0.0667 0.0000  plane waves:    8666
 k-point 19 :  -0.3333 0.0667 0.0000  plane waves:    8694
 k-point 20 :  -0.2667 0.0667 0.0000  plane waves:    8711
 k-point 21 :  -0.2000 0.0667 0.0000  plane waves:    8736
 k-point 22 :  -0.1333 0.0667 0.0000  plane waves:    8741
 k-point 23 :   0.0000 0.1333 0.0000  plane waves:    8737
 k-point 24 :   0.0667 0.1333 0.0000  plane waves:    8734
 k-point 25 :   0.1333 0.1333 0.0000  plane waves:    8729
 k-point 26 :   0.2000 0.1333 0.0000  plane waves:    8698
 k-point 27 :   0.2667 0.1333 0.0000  plane waves:    8653
 k-point 28 :   0.3333 0.1333 0.0000  plane waves:    8637
 k-point 29 :   0.4000 0.1333 0.0000  plane waves:    8638
 k-point 30 :   0.4667 0.1333 0.0000  plane waves:    8638
 k-point 31 :  -0.4667 0.1333 0.0000  plane waves:    8635
 k-point 32 :  -0.4000 0.1333 0.0000  plane waves:    8653
 k-point 33 :  -0.3333 0.1333 0.0000  plane waves:    8698
 k-point 34 :  -0.2667 0.1333 0.0000  plane waves:    8729
 k-point 35 :   0.0000 0.2000 0.0000  plane waves:    8739
 k-point 36 :   0.0667 0.2000 0.0000  plane waves:    8711
 k-point 37 :   0.1333 0.2000 0.0000  plane waves:    8698
 k-point 38 :   0.2000 0.2000 0.0000  plane waves:    8669
 k-point 39 :   0.2667 0.2000 0.0000  plane waves:    8636
 k-point 40 :   0.3333 0.2000 0.0000  plane waves:    8624
 k-point 41 :   0.4000 0.2000 0.0000  plane waves:    8632
 k-point 42 :   0.4667 0.2000 0.0000  plane waves:    8624
 k-point 43 :  -0.4667 0.2000 0.0000  plane waves:    8638
 k-point 44 :  -0.4000 0.2000 0.0000  plane waves:    8669
 k-point 45 :   0.0000 0.2667 0.0000  plane waves:    8727
 k-point 46 :   0.0667 0.2667 0.0000  plane waves:    8696
 k-point 47 :   0.1333 0.2667 0.0000  plane waves:    8653
 k-point 48 :   0.2000 0.2667 0.0000  plane waves:    8636
 k-point 49 :   0.2667 0.2667 0.0000  plane waves:    8610
 k-point 50 :   0.3333 0.2667 0.0000  plane waves:    8656
 k-point 51 :   0.4000 0.2667 0.0000  plane waves:    8654
 k-point 52 :   0.4667 0.2667 0.0000  plane waves:    8610
 k-point 53 :   0.0000 0.3333 0.0000  plane waves:    8699
 k-point 54 :   0.0667 0.3333 0.0000  plane waves:    8666
 k-point 55 :   0.1333 0.3333 0.0000  plane waves:    8637
 k-point 56 :   0.2000 0.3333 0.0000  plane waves:    8624
 k-point 57 :   0.2667 0.3333 0.0000  plane waves:    8656
 k-point 58 :   0.3333 0.3333 0.0000  plane waves:    8652
 k-point 59 :   0.0000 0.4000 0.0000  plane waves:    8637
 k-point 60 :   0.0667 0.4000 0.0000  plane waves:    8643
 k-point 61 :   0.1333 0.4000 0.0000  plane waves:    8640
 k-point 62 :   0.2000 0.4000 0.0000  plane waves:    8632
 k-point 63 :   0.0000 0.4667 0.0000  plane waves:    8626
 k-point 64 :   0.0667 0.4667 0.0000  plane waves:    8630

 maximum and minimum number of plane-waves per node :      2234     2120

 maximum number of plane-waves:      8741
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   57
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -57


 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   156078. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82642. kBytes
   fftplans  :      15208. kBytes
   grid      :       9651. kBytes
   one-center:         31. kBytes
   wavefun   :      18546. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ =115
  (NGX  = 56   NGY  = 56   NGZ  =480)
  gives a total of  19435 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      50.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        17051 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.266
 Maximum number of real-space cells 6x 6x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time    0.0015: real time    0.0026


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


    POTLOK:  cpu time    0.0799: real time    0.0800
    SETDIJ:  cpu time    0.2172: real time    0.2172
     EDDAV:  cpu time    5.1570: real time    5.1574
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    5.4554: real time    5.4560

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.5105383E+03  (-0.2325032E+04)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000014 electrons x Angstroem
 Tr[quadrupol]       -61.948365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000170 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.78807233
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27522.80304888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.22646119
  PAW double counting   =      3436.05717035    -3410.59523093
  entropy T*S    EENTRO =        -0.00180349
  eigenvalues    EBANDS =      -180.98652050
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       510.53829552 eV

  energy without entropy =      510.54009900  energy(sigma->0) =      510.53919726


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




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


     EDDAV:  cpu time    5.6951: real time    5.6957
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    5.6964: real time    5.6969

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) :-0.4787810E+03  (-0.4582036E+03)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000014 electrons x Angstroem
 Tr[quadrupol]       -61.948365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000170 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.78807233
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27522.80304888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.22646119
  PAW double counting   =      3436.05717035    -3410.59523093
  entropy T*S    EENTRO =        -0.00130328
  eigenvalues    EBANDS =      -659.76804988
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        31.75726635 eV

  energy without entropy =       31.75856963  energy(sigma->0) =       31.75791799


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




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


     EDDAV:  cpu time    5.6456: real time    5.6457
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    5.6470: real time    5.6472

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) :-0.6739235E+02  (-0.6648484E+02)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000014 electrons x Angstroem
 Tr[quadrupol]       -61.948365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000170 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.78807233
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27522.80304888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.22646119
  PAW double counting   =      3436.05717035    -3410.59523093
  entropy T*S    EENTRO =        -0.00325266
  eigenvalues    EBANDS =      -727.15844823
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.63508138 eV

  energy without entropy =      -35.63182872  energy(sigma->0) =      -35.63345505


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




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


     EDDAV:  cpu time    5.7735: real time    5.7740
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    5.7749: real time    5.7754

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) :-0.3126063E+01  (-0.3082194E+01)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000014 electrons x Angstroem
 Tr[quadrupol]       -61.948365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000170 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.78807233
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27522.80304888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.22646119
  PAW double counting   =      3436.05717035    -3410.59523093
  entropy T*S    EENTRO =        -0.00558506
  eigenvalues    EBANDS =      -730.28217842
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.76114397 eV

  energy without entropy =      -38.75555891  energy(sigma->0) =      -38.75835144


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




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


     EDDAV:  cpu time    5.4626: real time    5.4627
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2972: real time    0.2972
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    5.7646: real time    5.7646

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) :-0.7067863E-01  (-0.7060971E-01)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9577103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000014 electrons x Angstroem
 Tr[quadrupol]       -61.948365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39855E+01    rms(broyden)= 0.39854E+01
  rms(prec ) = 0.41051E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.78807233
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27522.80304888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.22646119
  PAW double counting   =      3436.05717035    -3410.59523093
  entropy T*S    EENTRO =        -0.00556408
  eigenvalues    EBANDS =      -730.35287803
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.83182261 eV

  energy without entropy =      -38.82625852  energy(sigma->0) =      -38.82904056


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




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


    POTLOK:  cpu time    0.0615: real time    0.0627
    SETDIJ:  cpu time    0.2186: real time    0.2186
     EDDAV:  cpu time    6.7701: real time    6.7701
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2939: real time    0.2939
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    7.3486: real time    7.3499

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) :-0.5661640E+02  (-0.3673751E+02)
 number of electron      50.0000000 magnetization 
 augmentation part        7.0998859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.852731 electrons x Angstroem
 Tr[quadrupol]       -61.520666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222220 eV
 added-field ion interaction        -10.548602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79041E+01    rms(broyden)= 0.79038E+01
  rms(prec ) = 0.95999E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0170
  0.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.01707946
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27585.89142787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       158.30529216
  PAW double counting   =      3977.81031929    -3953.65751535
  entropy T*S    EENTRO =        -0.00198113
  eigenvalues    EBANDS =      -714.88318902
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.44822702 eV

  energy without entropy =      -95.44624588  energy(sigma->0) =      -95.44723645


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




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


    POTLOK:  cpu time    0.0613: real time    0.0614
    SETDIJ:  cpu time    0.2190: real time    0.2190
     EDDAV:  cpu time    5.4652: real time    5.4654
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3086: real time    0.3086
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    6.0622: real time    6.0623

 eigenvalue-minimisations  :  6632
 total energy-change (2. order) : 0.5902884E+02  (-0.9695052E+01)
 number of electron      50.0000000 magnetization 
 augmentation part        7.5042537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.355494 electrons x Angstroem
 Tr[quadrupol]       -61.556345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038621 eV
 added-field ion interaction         -4.397596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43102E+01    rms(broyden)= 0.43101E+01
  rms(prec ) = 0.46352E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4724
  0.7877  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.35168479
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27559.73914558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.69646554
  PAW double counting   =      4061.38665203    -4036.57777714
  entropy T*S    EENTRO =        -0.00696161
  eigenvalues    EBANDS =      -688.38350443
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.41939096 eV

  energy without entropy =      -36.41242935  energy(sigma->0) =      -36.41591016


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




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


    POTLOK:  cpu time    0.0618: real time    0.0631
    SETDIJ:  cpu time    0.2064: real time    0.2064
     EDDAV:  cpu time    6.0122: real time    6.0122
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.2878: real time    0.2878
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    6.5746: real time    6.5759

 eigenvalue-minimisations  :  6712
 total energy-change (2. order) :-0.1272861E+02  (-0.3256054E+01)
 number of electron      50.0000000 magnetization 
 augmentation part        7.5646212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.508267 electrons x Angstroem
 Tr[quadrupol]       -63.262985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078948 eV
 added-field ion interaction         -6.287454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44662E+01    rms(broyden)= 0.44660E+01
  rms(prec ) = 0.50829E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  1.4844  0.1286  0.5308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        63.42149925
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27602.32593613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.76483405
  PAW double counting   =      4308.01599275    -4283.60541762
  entropy T*S    EENTRO =        -0.00818981
  eigenvalues    EBANDS =      -655.26398362
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.14800569 eV

  energy without entropy =      -49.13981587  energy(sigma->0) =      -49.14391078


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




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


    POTLOK:  cpu time    0.0568: real time    0.0571
    SETDIJ:  cpu time    0.2133: real time    0.2133
     EDDAV:  cpu time    5.7701: real time    5.7701
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.3335: real time    0.3335
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    6.3779: real time    6.3782

 eigenvalue-minimisations  :  6728
 total energy-change (2. order) :-0.7165229E+01  (-0.6811926E+01)
 number of electron      50.0000000 magnetization 
 augmentation part        7.7091938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.697726 electrons x Angstroem
 Tr[quadrupol]       -61.636178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148775 eV
 added-field ion interaction         -8.631129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43743E+01    rms(broyden)= 0.43739E+01
  rms(prec ) = 0.56165E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8818
  2.3036  0.8300  0.1337  0.2599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.00799828
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27554.85811576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.24853936
  PAW double counting   =      4517.68684183    -4492.91485793
  entropy T*S    EENTRO =        -0.01010727
  eigenvalues    EBANDS =      -707.32672896
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.31323502 eV

  energy without entropy =      -56.30312774  energy(sigma->0) =      -56.30818138


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




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


    POTLOK:  cpu time    0.0670: real time    0.0670
    SETDIJ:  cpu time    0.2262: real time    0.2262
     EDDAV:  cpu time    6.0263: real time    6.0263
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.3271: real time    0.3271
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    6.6516: real time    6.6516

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) : 0.2189419E+02  (-0.1447576E+02)
 number of electron      50.0000000 magnetization 
 augmentation part        8.1423438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.014790 electrons x Angstroem
 Tr[quadrupol]       -60.624942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000067 eV
 added-field ion interaction         -0.182962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86196E+00    rms(broyden)= 0.86079E+00
  rms(prec ) = 0.88870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8848
  2.6716  0.6854  0.6854  0.1338  0.2479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.60487301
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27524.23702122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.82362076
  PAW double counting   =      4578.57626377    -4552.40483177
  entropy T*S    EENTRO =        -0.00070030
  eigenvalues    EBANDS =      -725.63444752
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.41904783 eV

  energy without entropy =      -34.41834752  energy(sigma->0) =      -34.41869767


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




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


    POTLOK:  cpu time    0.0665: real time    0.0665
    SETDIJ:  cpu time    0.2261: real time    0.2261
     EDDAV:  cpu time    5.1175: real time    5.1176
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.2682: real time    0.2682
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    5.6822: real time    5.6823

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4009864E+00  (-0.1000085E+01)
 number of electron      50.0000000 magnetization 
 augmentation part        8.0617398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000988 electrons x Angstroem
 Tr[quadrupol]       -61.044243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.012217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81022E+00    rms(broyden)= 0.81017E+00
  rms(prec ) = 0.84295E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9028
  2.5665  0.8513  0.8513  0.7583  0.1338  0.2554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.80011836
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27535.96259209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.23035406
  PAW double counting   =      4738.22531053    -4711.75756529
  entropy T*S    EENTRO =        -0.00040188
  eigenvalues    EBANDS =      -715.20845332
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.82003419 eV

  energy without entropy =      -34.81963231  energy(sigma->0) =      -34.81983325


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




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


    POTLOK:  cpu time    0.0543: real time    0.0543
    SETDIJ:  cpu time    0.1951: real time    0.1951
     EDDAV:  cpu time    5.4139: real time    5.4142
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2540: real time    0.2540
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    5.9206: real time    5.9209

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.5762802E+00  (-0.1215280E+00)
 number of electron      50.0000000 magnetization 
 augmentation part        8.0019511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013621 electrons x Angstroem
 Tr[quadrupol]       -61.480349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction          0.168503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54219E+00    rms(broyden)= 0.54218E+00
  rms(prec ) = 0.56788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9295
  2.4133  1.1512  1.1512  0.7013  0.7013  0.1338  0.2541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.95634783
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27548.34037676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.62678336
  PAW double counting   =      4804.71410382    -4778.26572755
  entropy T*S    EENTRO =        -0.00251350
  eigenvalues    EBANDS =      -702.78556663
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.24375397 eV

  energy without entropy =      -34.24124047  energy(sigma->0) =      -34.24249722


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




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


    POTLOK:  cpu time    0.0530: real time    0.0539
    SETDIJ:  cpu time    0.2131: real time    0.2131
     EDDAV:  cpu time    4.3786: real time    4.3786
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.3279: real time    0.3279
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    4.9774: real time    4.9783

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.2605381E+00  (-0.2575817E-01)
 number of electron      50.0000000 magnetization 
 augmentation part        8.0037911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.023190 electrons x Angstroem
 Tr[quadrupol]       -61.634402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.286871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34450E+00    rms(broyden)= 0.34449E+00
  rms(prec ) = 0.36214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  2.5255  1.2979  1.2979  0.1338  0.7804  0.2543  0.6628  0.6628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.50086674
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27552.45539584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.79359683
  PAW double counting   =      4863.53813831    -4837.24023282
  entropy T*S    EENTRO =        -0.00207356
  eigenvalues    EBANDS =      -697.97131096
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.98321584 eV

  energy without entropy =      -33.98114228  energy(sigma->0) =      -33.98217906


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




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


    POTLOK:  cpu time    0.0698: real time    0.0698
    SETDIJ:  cpu time    0.2261: real time    0.2261
     EDDAV:  cpu time    5.7788: real time    5.7788
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2831: real time    0.2831
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    6.3616: real time    6.3616

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) : 0.1424562E+00  (-0.2649604E-01)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9720246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036989 electrons x Angstroem
 Tr[quadrupol]       -61.793361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000418 eV
 added-field ion interaction         -0.457568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20104E+00    rms(broyden)= 0.20102E+00
  rms(prec ) = 0.21093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0344
  2.4421  1.5621  1.5621  0.9166  0.9166  0.9135  0.1338  0.2543  0.6088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.32991552
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27556.21953641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.97895740
  PAW double counting   =      4939.08844889    -4912.78165714
  entropy T*S    EENTRO =        -0.00358209
  eigenvalues    EBANDS =      -694.08650127
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.84075965 eV

  energy without entropy =      -33.83717757  energy(sigma->0) =      -33.83896861


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




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


    POTLOK:  cpu time    0.0557: real time    0.0557
    SETDIJ:  cpu time    0.1981: real time    0.1981
     EDDAV:  cpu time    6.4305: real time    6.4305
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2628: real time    0.2628
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    6.9508: real time    6.9509

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.5423833E-01  (-0.9092593E-02)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9672100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.077931 electrons x Angstroem
 Tr[quadrupol]       -61.867146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001856 eV
 added-field ion interaction         -0.964040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10936E+00    rms(broyden)= 0.10934E+00
  rms(prec ) = 0.11673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1411
  2.3138  2.3138  1.6178  1.6178  0.1338  0.2543  0.8585  0.8585  0.8154  0.6278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.82200621
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27556.35684326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.05561054
  PAW double counting   =      4981.16646195    -4954.91197664
  entropy T*S    EENTRO =        -0.00105455
  eigenvalues    EBANDS =      -693.41392103
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.78652132 eV

  energy without entropy =      -33.78546677  energy(sigma->0) =      -33.78599405


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




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


    POTLOK:  cpu time    0.0541: real time    0.0541
    SETDIJ:  cpu time    0.1943: real time    0.1943
     EDDAV:  cpu time    5.1273: real time    5.1274
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.2664: real time    0.2664
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    5.6455: real time    5.6456

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.9213391E-02  (-0.8749948E-02)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9542233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.120940 electrons x Angstroem
 Tr[quadrupol]       -62.021250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004470 eV
 added-field ion interaction         -1.496079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58303E-01    rms(broyden)= 0.58282E-01
  rms(prec ) = 0.72874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1672
  2.5484  2.1045  2.1045  1.2953  1.2953  0.1338  0.2543  0.8334  0.8334  0.8188
  0.6174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.28735330
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27556.61549761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.12885733
  PAW double counting   =      5032.12150112    -5005.94026572
  entropy T*S    EENTRO =        -0.00082490
  eigenvalues    EBANDS =      -692.61162691
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.77730793 eV

  energy without entropy =      -33.77648304  energy(sigma->0) =      -33.77689549


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




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


    POTLOK:  cpu time    0.0523: real time    0.0523
    SETDIJ:  cpu time    0.1871: real time    0.1871
     EDDAV:  cpu time    3.7874: real time    3.7875
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.2608: real time    0.2608
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    4.2917: real time    4.2917

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) :-0.1495063E-03  (-0.2350880E-02)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9558665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.124138 electrons x Angstroem
 Tr[quadrupol]       -62.118648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004709 eV
 added-field ion interaction         -1.535635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51247E-01    rms(broyden)= 0.51246E-01
  rms(prec ) = 0.65560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1209
  2.5680  2.0972  2.0972  1.3428  1.3428  0.8379  0.8379  0.8434  0.1338  0.2543
  0.5972  0.4983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.24755785
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27558.05159774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.11952882
  PAW double counting   =      5042.92474533    -5016.78334503
  entropy T*S    EENTRO =        -0.00082985
  eigenvalues    EBANDS =      -691.08671227
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.77745744 eV

  energy without entropy =      -33.77662759  energy(sigma->0) =      -33.77704251


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




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


    POTLOK:  cpu time    0.0493: real time    0.0493
    SETDIJ:  cpu time    0.1995: real time    0.1995
     EDDAV:  cpu time    5.7864: real time    5.7865
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2690: real time    0.2690
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.3094: real time    6.3095

 eigenvalue-minimisations  :  5768
 total energy-change (2. order) : 0.1478095E-02  (-0.1635243E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9555346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.126101 electrons x Angstroem
 Tr[quadrupol]       -62.162902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004860 eV
 added-field ion interaction         -1.559910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46198E-01    rms(broyden)= 0.46198E-01
  rms(prec ) = 0.60623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1405
  2.8053  1.8479  1.8479  1.4689  1.4689  0.1338  0.2543  0.9713  0.9713  0.8454
  0.8011  0.8011  0.6098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.22313260
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27558.62059611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.12271501
  PAW double counting   =      5046.97003259    -5020.83872426
  entropy T*S    EENTRO =        -0.00082764
  eigenvalues    EBANDS =      -690.48490698
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.77597934 eV

  energy without entropy =      -33.77515171  energy(sigma->0) =      -33.77556553


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




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


    POTLOK:  cpu time    0.0569: real time    0.0569
    SETDIJ:  cpu time    0.1934: real time    0.1934
     EDDAV:  cpu time    6.0680: real time    6.0680
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2984: real time    0.2984
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.6210: real time    6.6211

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) : 0.5492751E-02  (-0.3418878E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9530334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.127015 electrons x Angstroem
 Tr[quadrupol]       -62.251222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004930 eV
 added-field ion interaction         -1.571223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40000E-01    rms(broyden)= 0.39999E-01
  rms(prec ) = 0.51999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1588
  2.6021  1.7982  1.7982  1.5810  1.5810  1.3456  1.3456  0.1338  0.2543  0.8376
  0.8376  0.8512  0.6288  0.6288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.21174838
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27559.68453266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13556861
  PAW double counting   =      5053.89233949    -5027.76777024
  entropy T*S    EENTRO =        -0.00096999
  eigenvalues    EBANDS =      -689.41006564
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.77048659 eV

  energy without entropy =      -33.76951660  energy(sigma->0) =      -33.77000160


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




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


    POTLOK:  cpu time    0.0542: real time    0.0547
    SETDIJ:  cpu time    0.1951: real time    0.1951
     EDDAV:  cpu time    4.9235: real time    4.9234
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.3306: real time    0.3306
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    5.5099: real time    5.5104

 eigenvalue-minimisations  :  6312
 total energy-change (2. order) : 0.4023954E-02  (-0.3700188E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9527729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.127848 electrons x Angstroem
 Tr[quadrupol]       -62.336028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004995 eV
 added-field ion interaction         -1.581532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33603E-01    rms(broyden)= 0.33602E-01
  rms(prec ) = 0.41824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2075
  2.3296  2.3296  1.8861  1.8861  1.7312  1.3081  1.3081  0.1338  0.2543  0.9799
  0.9799  0.8362  0.8362  0.6158  0.6978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.20137438
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27560.48954924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13356660
  PAW double counting   =      5055.00280283    -5028.89066245
  entropy T*S    EENTRO =        -0.00162187
  eigenvalues    EBANDS =      -688.57556835
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76646264 eV

  energy without entropy =      -33.76484077  energy(sigma->0) =      -33.76565171


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




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


    POTLOK:  cpu time    0.0654: real time    0.0654
    SETDIJ:  cpu time    0.2285: real time    0.2285
     EDDAV:  cpu time    4.1176: real time    4.1176
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.2419: real time    0.2419
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    4.6586: real time    4.6586

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.1001826E-02  (-0.9736016E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9523055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.131710 electrons x Angstroem
 Tr[quadrupol]       -62.395093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005302 eV
 added-field ion interaction         -1.629306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28499E-01    rms(broyden)= 0.28499E-01
  rms(prec ) = 0.35837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2923
  2.9671  2.9671  2.1287  1.8833  1.8833  1.3286  1.3286  0.1338  0.2543  0.9597
  0.9597  0.8571  0.8571  0.8248  0.7100  0.6342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.15329465
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27560.88744397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13268047
  PAW double counting   =      5057.22923730    -5031.12543536
  entropy T*S    EENTRO =        -0.00191367
  eigenvalues    EBANDS =      -688.11907568
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76546081 eV

  energy without entropy =      -33.76354714  energy(sigma->0) =      -33.76450398


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




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


    POTLOK:  cpu time    0.0460: real time    0.0460
    SETDIJ:  cpu time    0.1760: real time    0.1760
     EDDAV:  cpu time    5.8172: real time    5.8174
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2653: real time    0.2653
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.3092: real time    6.3094

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.1665349E-02  (-0.2181911E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9519676 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.133276 electrons x Angstroem
 Tr[quadrupol]       -62.483572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005428 eV
 added-field ion interaction         -1.648671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21883E-01    rms(broyden)= 0.21881E-01
  rms(prec ) = 0.25526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3255
  2.9286  2.9286  2.9282  1.8174  1.8174  1.4902  1.4902  0.1338  1.1355  1.1355
  0.2543  0.8383  0.8383  0.7366  0.7366  0.7073  0.6159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.13380255
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.66601727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.12774322
  PAW double counting   =      5059.37780526    -5033.28590931
  entropy T*S    EENTRO =        -0.00269120
  eigenvalues    EBANDS =      -687.30172418
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76379547 eV

  energy without entropy =      -33.76110427  energy(sigma->0) =      -33.76244987


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




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


    POTLOK:  cpu time    0.0534: real time    0.0534
    SETDIJ:  cpu time    0.1967: real time    0.1967
     EDDAV:  cpu time    5.4206: real time    5.4206
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3288: real time    0.3288
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    6.0054: real time    6.0054

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) : 0.5060913E-03  (-0.5471152E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9510570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.134377 electrons x Angstroem
 Tr[quadrupol]       -62.525189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005518 eV
 added-field ion interaction         -1.662292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17235E-01    rms(broyden)= 0.17234E-01
  rms(prec ) = 0.19953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2992
  3.0703  3.0703  2.9345  1.9150  1.9150  1.4926  1.4926  0.1338  1.1109  1.1109
  0.2543  0.8357  0.8357  0.7191  0.7191  0.7058  0.6025  0.4673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.12009107
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.09910275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13273869
  PAW double counting   =      5062.67434718    -5036.58766564
  entropy T*S    EENTRO =        -0.00290761
  eigenvalues    EBANDS =      -686.85398576
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76328937 eV

  energy without entropy =      -33.76038176  energy(sigma->0) =      -33.76183557


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




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


    POTLOK:  cpu time    0.0638: real time    0.0638
    SETDIJ:  cpu time    0.2284: real time    0.2284
     EDDAV:  cpu time    4.3767: real time    4.3768
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2704: real time    0.2704
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    4.9447: real time    4.9447

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) :-0.4075681E-04  (-0.7357785E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9512389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.134925 electrons x Angstroem
 Tr[quadrupol]       -62.539881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005563 eV
 added-field ion interaction         -1.669077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14691E-01    rms(broyden)= 0.14691E-01
  rms(prec ) = 0.17737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4475
  5.0628  3.1230  3.1230  2.1088  2.1088  1.4186  1.4186  1.1388  1.1388  0.1338
  0.2543  0.9744  0.9744  0.8520  0.8520  0.7556  0.7556  0.6261  0.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.11326112
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.17507585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13183666
  PAW double counting   =      5063.13604857    -5037.05318000
  entropy T*S    EENTRO =        -0.00288653
  eigenvalues    EBANDS =      -686.76652956
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76333013 eV

  energy without entropy =      -33.76044361  energy(sigma->0) =      -33.76188687


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




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


    POTLOK:  cpu time    0.0483: real time    0.0483
    SETDIJ:  cpu time    0.1862: real time    0.1862
     EDDAV:  cpu time    5.2568: real time    5.2568
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2525: real time    0.2525
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    5.7488: real time    5.7488

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.3643130E-03  (-0.5726521E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9503346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.137056 electrons x Angstroem
 Tr[quadrupol]       -62.595138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005741 eV
 added-field ion interaction         -1.695435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77663E-02    rms(broyden)= 0.77656E-02
  rms(prec ) = 0.92760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4770
  6.3903  2.7323  2.7323  2.0053  2.0053  1.5295  1.5295  1.4482  1.4482  0.1338
  0.2543  1.0121  1.0121  0.8443  0.8443  0.8008  0.6281  0.7089  0.7397  0.7397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.08672647
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.44449028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13293368
  PAW double counting   =      5065.79994897    -5039.72467545
  entropy T*S    EENTRO =        -0.00318885
  eigenvalues    EBANDS =      -686.46341580
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76296582 eV

  energy without entropy =      -33.75977696  energy(sigma->0) =      -33.76137139


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




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


    POTLOK:  cpu time    0.0441: real time    0.0441
    SETDIJ:  cpu time    0.1891: real time    0.1891
     EDDAV:  cpu time    5.2353: real time    5.2353
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3263: real time    0.3263
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    5.7997: real time    5.7997

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) : 0.5966882E-04  (-0.1723758E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9497992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.137098 electrons x Angstroem
 Tr[quadrupol]       -62.604172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005744 eV
 added-field ion interaction         -1.695954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62882E-02    rms(broyden)= 0.62877E-02
  rms(prec ) = 0.68037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4664
  7.0182  2.8144  2.8144  2.0668  2.0668  1.4923  1.4923  1.4691  1.4691  0.1338
  0.2543  1.0552  1.0552  0.8384  0.8384  0.7869  0.6306  0.6985  0.7287  0.7287
  0.3425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.08620330
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.41308684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13384179
  PAW double counting   =      5065.76533551    -5039.68972925
  entropy T*S    EENTRO =        -0.00333192
  eigenvalues    EBANDS =      -686.49533420
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76290615 eV

  energy without entropy =      -33.75957423  energy(sigma->0) =      -33.76124019


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




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


    POTLOK:  cpu time    0.0657: real time    0.0657
    SETDIJ:  cpu time    0.2259: real time    0.2259
     EDDAV:  cpu time    5.0902: real time    5.0903
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3279: real time    0.3278
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    5.7151: real time    5.7152

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.1717488E-04  (-0.4806376E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9496147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136896 electrons x Angstroem
 Tr[quadrupol]       -62.607882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005727 eV
 added-field ion interaction         -1.693456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54329E-02    rms(broyden)= 0.54328E-02
  rms(prec ) = 0.56902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4817
  7.7186  2.8604  2.8604  2.1035  2.1035  1.4756  1.4756  1.4889  1.4889  0.1338
  0.2543  1.0326  1.0326  0.8584  0.7817  0.7817  0.8182  0.8182  0.6934  0.6273
  0.5953  0.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.08871824
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.37759989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13446109
  PAW double counting   =      5065.81593784    -5039.74045076
  entropy T*S    EENTRO =        -0.00337450
  eigenvalues    EBANDS =      -686.53381079
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76292332 eV

  energy without entropy =      -33.75954882  energy(sigma->0) =      -33.76123607


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




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


    POTLOK:  cpu time    0.0665: real time    0.0665
    SETDIJ:  cpu time    0.2262: real time    0.2262
     EDDAV:  cpu time    5.3565: real time    5.3566
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2614: real time    0.2614
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    5.9154: real time    5.9154

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) :-0.2344599E-04  (-0.7518616E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9496362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136920 electrons x Angstroem
 Tr[quadrupol]       -62.607155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005729 eV
 added-field ion interaction         -1.693752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42958E-02    rms(broyden)= 0.42958E-02
  rms(prec ) = 0.46200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5874
  9.0558  3.0558  3.0558  2.2746  2.2746  1.7410  1.7410  1.4351  1.4351  0.1338
  0.2543  1.1369  1.1369  0.7635  0.7635  0.8560  0.8560  0.8051  0.8051  0.8113
  0.8113  0.6267  0.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.08842016
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.28703644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13418300
  PAW double counting   =      5065.81903141    -5039.74418673
  entropy T*S    EENTRO =        -0.00336340
  eigenvalues    EBANDS =      -686.62319021
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76294677 eV

  energy without entropy =      -33.75958337  energy(sigma->0) =      -33.76126507


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




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


    POTLOK:  cpu time    0.0515: real time    0.0515
    SETDIJ:  cpu time    0.1962: real time    0.1962
     EDDAV:  cpu time    4.5918: real time    4.5918
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.3054: real time    0.3054
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    5.1517: real time    5.1517

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) :-0.6051325E-04  (-0.2861677E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9497034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136663 electrons x Angstroem
 Tr[quadrupol]       -62.602913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005708 eV
 added-field ion interaction         -1.690572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24617E-02    rms(broyden)= 0.24617E-02
  rms(prec ) = 0.30134E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
  7.8548  3.3818  2.9211  2.5790  2.5790  1.8444  1.8444  1.4307  1.4307  0.1338
  0.2543  1.0867  1.0867  0.7341  0.7341  0.8665  0.8665  0.7878  0.7878  0.7845
  0.7845  0.6259  0.7134  0.6937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09162172
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27562.02789514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13292300
  PAW double counting   =      5065.90154062    -5039.82833948
  entropy T*S    EENTRO =        -0.00334630
  eigenvalues    EBANDS =      -686.88270716
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76300728 eV

  energy without entropy =      -33.75966099  energy(sigma->0) =      -33.76133414


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




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


    POTLOK:  cpu time    0.0661: real time    0.0673
    SETDIJ:  cpu time    0.2261: real time    0.2261
     EDDAV:  cpu time    4.3106: real time    4.3106
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.3257: real time    0.3257
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    4.9346: real time    4.9358

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.1988177E-04  (-0.6895781E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9498469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136556 electrons x Angstroem
 Tr[quadrupol]       -62.597963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005699 eV
 added-field ion interaction         -1.689244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24594E-02    rms(broyden)= 0.24594E-02
  rms(prec ) = 0.31921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5200
  8.0853  3.2519  3.2519  2.1873  2.1873  1.9679  1.9679  1.4105  1.4105  0.1338
  1.1657  1.1657  0.2543  0.9364  0.9364  0.7792  0.7792  0.8669  0.8669  0.8127
  0.8127  0.7895  0.7269  0.6265  0.6265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09295871
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.92472743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13221500
  PAW double counting   =      5065.77515515    -5039.70173071
  entropy T*S    EENTRO =        -0.00333123
  eigenvalues    EBANDS =      -686.98676210
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76302717 eV

  energy without entropy =      -33.75969593  energy(sigma->0) =      -33.76136155


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




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


    POTLOK:  cpu time    0.0663: real time    0.0663
    SETDIJ:  cpu time    0.2268: real time    0.2268
     EDDAV:  cpu time    5.5276: real time    5.5276
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2694: real time    0.2694
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.0955: real time    6.0955

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.1001402E-05  (-0.7921346E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9496892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136454 electrons x Angstroem
 Tr[quadrupol]       -62.598356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005690 eV
 added-field ion interaction         -1.687989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18829E-02    rms(broyden)= 0.18828E-02
  rms(prec ) = 0.23302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  8.4837  4.4715  2.7196  2.7196  2.0105  2.0105  2.1204  1.4179  1.4179  0.1338
  1.2160  1.2160  1.2665  0.2543  0.9473  0.9473  0.7654  0.7654  0.8641  0.8641
  0.8926  0.7819  0.7819  0.7035  0.6314  0.6314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09422260
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.86817688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13247656
  PAW double counting   =      5065.99048584    -5039.91695238
  entropy T*S    EENTRO =        -0.00336426
  eigenvalues    EBANDS =      -687.04491510
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76302817 eV

  energy without entropy =      -33.75966390  energy(sigma->0) =      -33.76134604


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




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


    POTLOK:  cpu time    0.0594: real time    0.0598
    SETDIJ:  cpu time    0.2041: real time    0.2041
     EDDAV:  cpu time    5.8228: real time    5.8228
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2629: real time    0.2629
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.3539: real time    6.3543

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.1128006E-04  (-0.1246950E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136136 electrons x Angstroem
 Tr[quadrupol]       -62.596933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005664 eV
 added-field ion interaction         -1.684058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12257E-02    rms(broyden)= 0.12256E-02
  rms(prec ) = 0.14106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6088
  8.6746  5.0133  2.9194  2.9194  2.2036  1.9903  1.9903  1.4248  1.4248  1.5505
  0.1338  1.2292  1.2292  0.2543  0.9845  0.9845  0.7368  0.7368  0.8608  0.8608
  0.8023  0.8023  0.8283  0.8283  0.7603  0.6275  0.6660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09818039
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.75704010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13228089
  PAW double counting   =      5066.23140565    -5040.15828013
  entropy T*S    EENTRO =        -0.00339217
  eigenvalues    EBANDS =      -687.15938943
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76303945 eV

  energy without entropy =      -33.75964728  energy(sigma->0) =      -33.76134336


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




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


    POTLOK:  cpu time    0.0514: real time    0.0514
    SETDIJ:  cpu time    0.1936: real time    0.1936
     EDDAV:  cpu time    4.6882: real time    4.6882
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3053: real time    0.3052
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    5.2434: real time    5.2434

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) :-0.5301929E-05  (-0.3127104E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.136029 electrons x Angstroem
 Tr[quadrupol]       -62.595475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005655 eV
 added-field ion interaction         -1.682732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91608E-03    rms(broyden)= 0.91603E-03
  rms(prec ) = 0.10401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6114
  8.3906  6.0623  2.7375  2.7375  2.7322  1.9945  1.9945  1.4365  1.4365  1.4160
  1.2347  1.2347  0.1338  0.2543  0.9729  0.9729  0.7581  0.7581  0.8716  0.8716
  0.9732  0.8820  0.7845  0.7845  0.7368  0.6271  0.6658  0.6658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09951475
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.68764480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13200877
  PAW double counting   =      5066.34371253    -5040.27110019
  entropy T*S    EENTRO =        -0.00339924
  eigenvalues    EBANDS =      -687.22933202
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304475 eV

  energy without entropy =      -33.75964551  energy(sigma->0) =      -33.76134513


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




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


    POTLOK:  cpu time    0.0565: real time    0.0565
    SETDIJ:  cpu time    0.2065: real time    0.2065
     EDDAV:  cpu time    3.7608: real time    3.7608
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2956: real time    0.2956
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    4.3253: real time    4.3253

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2948931E-05  (-0.7835574E-07)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135998 electrons x Angstroem
 Tr[quadrupol]       -62.593950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005652 eV
 added-field ion interaction         -1.682344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77078E-03    rms(broyden)= 0.77075E-03
  rms(prec ) = 0.97020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6451
  7.9238  6.9365  3.1252  2.7463  2.7463  1.9686  1.9686  1.7083  1.4191  1.4191
  1.4544  1.4544  0.1338  0.2543  0.9967  0.9967  1.0112  1.0112  0.7489  0.7489
  0.8504  0.8504  0.8785  0.7993  0.7993  0.7357  0.7357  0.6282  0.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.09990593
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.64288027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13182697
  PAW double counting   =      5066.38491541    -5040.31249858
  entropy T*S    EENTRO =        -0.00339351
  eigenvalues    EBANDS =      -687.27411910
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304770 eV

  energy without entropy =      -33.75965419  energy(sigma->0) =      -33.76135094


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




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


    POTLOK:  cpu time    0.0638: real time    0.0638
    SETDIJ:  cpu time    0.2325: real time    0.2326
     EDDAV:  cpu time    5.2393: real time    5.2393
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.3352: real time    0.3352
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    5.8784: real time    5.8783

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.3781433E-06  (-0.1565858E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135938 electrons x Angstroem
 Tr[quadrupol]       -62.593620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005647 eV
 added-field ion interaction         -1.681609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51439E-03    rms(broyden)= 0.51430E-03
  rms(prec ) = 0.59057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6700
  8.0139  8.0139  2.9828  2.9828  2.7785  2.0206  2.0206  1.7327  1.7327  1.4061
  1.4061  0.1338  1.2247  1.2247  0.2543  0.9331  0.9331  1.0169  1.0169  0.7495
  0.7495  0.8430  0.8430  0.8408  0.7858  0.7858  0.6277  0.6828  0.6817  0.6817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10064544
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.61266189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13169529
  PAW double counting   =      5066.42900971    -5040.35676223
  entropy T*S    EENTRO =        -0.00340643
  eigenvalues    EBANDS =      -687.30476341
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304808 eV

  energy without entropy =      -33.75964165  energy(sigma->0) =      -33.76134486


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




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


    POTLOK:  cpu time    0.0683: real time    0.0683
    SETDIJ:  cpu time    0.2316: real time    0.2315
     EDDAV:  cpu time    4.8623: real time    4.8624
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3382: real time    0.3383
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    5.5077: real time    5.5078

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.8398783E-06  (-0.3331308E-07)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135899 electrons x Angstroem
 Tr[quadrupol]       -62.593009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005644 eV
 added-field ion interaction         -1.681120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40105E-03    rms(broyden)= 0.40099E-03
  rms(prec ) = 0.45403E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6557
  7.9141  7.9141  2.7524  2.7524  2.7060  2.2779  2.2779  1.9443  1.9443  1.4260
  1.4260  1.2608  1.2608  0.1338  0.2543  0.9761  0.9761  1.0301  1.0301  0.7493
  0.7493  0.8445  0.8445  0.7746  0.7746  0.8225  0.7587  0.7587  0.7111  0.6282
  0.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10113730
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.58970575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13161564
  PAW double counting   =      5066.39390027    -5040.32180410
  entropy T*S    EENTRO =        -0.00340912
  eigenvalues    EBANDS =      -687.32797862
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304892 eV

  energy without entropy =      -33.75963980  energy(sigma->0) =      -33.76134436


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




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


    POTLOK:  cpu time    0.0671: real time    0.0671
    SETDIJ:  cpu time    0.2318: real time    0.2318
     EDDAV:  cpu time    4.3207: real time    4.3207
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.3382: real time    0.3382
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    4.9637: real time    4.9637

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.2309598E-06  (-0.7313242E-08)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135925 electrons x Angstroem
 Tr[quadrupol]       -62.593093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005646 eV
 added-field ion interaction         -1.681441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32201E-03    rms(broyden)= 0.32196E-03
  rms(prec ) = 0.38586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  8.1727  8.1727  3.2118  2.9438  2.9438  2.2515  2.2515  2.0113  2.0113  1.4407
  1.4407  1.3241  1.3241  0.1338  0.2543  0.9911  0.9911  0.7471  0.7471  0.9951
  0.9951  0.8690  0.8690  0.8463  0.8280  0.8280  0.7626  0.7626  0.6275  0.6802
  0.6841  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10081423
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.58756049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13175086
  PAW double counting   =      5066.43190417    -5040.35991685
  entropy T*S    EENTRO =        -0.00340854
  eigenvalues    EBANDS =      -687.32982799
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304915 eV

  energy without entropy =      -33.75964061  energy(sigma->0) =      -33.76134488


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




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


    POTLOK:  cpu time    0.0672: real time    0.0672
    SETDIJ:  cpu time    0.2318: real time    0.2318
     EDDAV:  cpu time    4.6030: real time    4.6030
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2655: real time    0.2655
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    5.1735: real time    5.1735

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.6958926E-06  (-0.3354510E-07)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135914 electrons x Angstroem
 Tr[quadrupol]       -62.592658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005645 eV
 added-field ion interaction         -1.681301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19219E-03    rms(broyden)= 0.19209E-03
  rms(prec ) = 0.23959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6788
  8.3577  8.3577  3.3325  2.9909  2.9909  2.6333  2.1846  1.9671  1.9671  1.4536
  1.4536  1.3277  1.3277  0.1338  0.2543  0.9536  0.9536  0.7462  0.7462  0.9758
  0.9758  0.8648  0.8648  0.9148  0.7884  0.7884  0.8111  0.8111  0.7386  0.7386
  0.6282  0.7101  0.6568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10095524
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.56341352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13182038
  PAW double counting   =      5066.48628739    -5040.41447097
  entropy T*S    EENTRO =        -0.00341071
  eigenvalues    EBANDS =      -687.35401310
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76304984 eV

  energy without entropy =      -33.75963913  energy(sigma->0) =      -33.76134449


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




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


    POTLOK:  cpu time    0.0528: real time    0.0528
    SETDIJ:  cpu time    0.2355: real time    0.2355
     EDDAV:  cpu time    4.2738: real time    4.2738
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2717: real time    0.2718
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    4.8419: real time    4.8420

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.2339739E-06  (-0.1278361E-07)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135891 electrons x Angstroem
 Tr[quadrupol]       -62.592312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005643 eV
 added-field ion interaction         -1.681018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11988E-03    rms(broyden)= 0.11973E-03
  rms(prec ) = 0.14910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6649
  8.4357  8.4357  3.5753  2.8008  2.8008  2.4756  2.4756  1.9333  1.9333  1.4662
  1.4662  1.3587  1.3587  0.1338  0.2543  1.0087  1.0087  0.9364  0.9364  0.7479
  0.7479  1.0017  1.0017  0.8176  0.8176  0.8315  0.8315  0.8663  0.7663  0.7663
  0.6944  0.6272  0.6477  0.6477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10124095
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.54947984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13173809
  PAW double counting   =      5066.48177284    -5040.41000860
  entropy T*S    EENTRO =        -0.00341271
  eigenvalues    EBANDS =      -687.36809627
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76305008 eV

  energy without entropy =      -33.75963737  energy(sigma->0) =      -33.76134372


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




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


    POTLOK:  cpu time    0.0543: real time    0.0543
    SETDIJ:  cpu time    0.2004: real time    0.2004
     EDDAV:  cpu time    3.9880: real time    3.9880
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    4.2441: real time    4.2441

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.6634764E-07  (-0.4700675E-08)
 number of electron      50.0000000 magnetization 
 augmentation part        7.9495159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.135878 electrons x Angstroem
 Tr[quadrupol]       -62.592252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005642 eV
 added-field ion interaction         -1.680862 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.10139792
  Ewald energy   TEWEN  =     23757.15015428
  -Hartree energ DENC   =    -27561.54647877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.13169231
  PAW double counting   =      5066.48760537    -5040.41583246
  entropy T*S    EENTRO =        -0.00341425
  eigenvalues    EBANDS =      -687.37121572
  atomic energy  EATOM  =      4206.70304117
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.76305014 eV

  energy without entropy =      -33.75963589  energy(sigma->0) =      -33.76134302


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




 average (electrostatic) potential at core
  the test charge radii are     1.1707  0.9406  1.1541  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.4406       2 -99.0136       3 -99.0948       4 -98.6235       5 -76.7178
       6 -76.9165
 
 
 
 E-fermi :  -1.2958     XC(G=0):  -3.9262     alpha+bet : -3.9672


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.9101      2.00000
      2     -32.4859      2.00000
      3     -32.4859      2.00000
      4     -21.1172      2.00000
      5     -19.5150      2.00000
      6     -19.2641      2.00000
      7     -18.6915      2.00000
      8     -18.4414      2.00000
      9     -18.4413      2.00000
     10     -18.1496      2.00000
     11     -18.1020      2.00000
     12     -18.1020      2.00000
     13      -9.0472      2.00000
     14      -7.9406      2.00000
     15      -6.5487      2.00000
     16      -6.0361      2.00000
     17      -6.0357      2.00000
     18      -5.7229      2.00000
     19      -5.7227      2.00000
     20      -4.5397      2.00000
     21      -4.5396      2.00000
     22      -3.8109      2.00000
     23      -3.6306      2.00000
     24      -3.6305      2.00000
     25      -2.0110      2.00000
     26      -1.2440      0.14232
     27       0.3416      0.00000
     28       0.3423      0.00000
     29       0.6974      0.00000
     30       1.2104      0.00000
     31       1.2108      0.00000
     32       1.9134      0.00000

 k-point     2 :       0.0667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.9062      2.00000
      2     -32.5034      2.00000
      3     -32.4897      2.00000
      4     -21.0745      2.00000
      5     -19.5592      2.00000
      6     -19.3412      2.00000
      7     -18.7034      2.00000
      8     -18.4254      2.00000
      9     -18.2935      2.00000
     10     -18.1461      2.00000
     11     -18.1038      2.00000
     12     -18.0435      2.00000
     13      -8.9876      2.00000
     14      -8.0370      2.00000
     15      -6.6095      2.00000
     16      -6.2166      2.00000
     17      -6.0337      2.00000
     18      -5.8155      2.00000
     19      -5.7769      2.00000
     20      -4.6149      2.00000
     21      -4.5979      2.00000
     22      -3.8678      2.00000
     23      -3.6669      2.00000
     24      -3.6277      2.00000
     25      -1.8717      2.00000
     26      -1.2761      0.57719
     27       0.2750      0.00000
     28       0.3971      0.00000
     29       0.9267      0.00000
     30       1.2146      0.00000
     31       1.2915      0.00000
     32       2.0869      0.00000

 k-point     3 :       0.1333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8952      2.00000
      2     -32.5524      2.00000
      3     -32.5004      2.00000
      4     -20.9546      2.00000
      5     -19.8021      2.00000
      6     -19.2865      2.00000
      7     -18.6843      2.00000
      8     -18.3817      2.00000
      9     -18.2208      2.00000
     10     -18.1344      2.00000
     11     -18.1071      2.00000
     12     -17.7357      2.00000
     13      -8.8222      2.00000
     14      -8.3082      2.00000
     15      -6.7990      2.00000
     16      -6.6659      2.00000
     17      -6.0369      2.00000
     18      -6.0361      2.00000
     19      -5.9168      2.00000
     20      -4.8601      2.00000
     21      -4.7629      2.00000
     22      -4.0455      2.00000
     23      -3.6692      2.00000
     24      -3.6163      2.00000
     25      -1.6504      2.00000
     26      -1.2682      0.43469
     27       0.2246      0.00000
     28       0.5715      0.00000
     29       1.1428      0.00000
     30       1.5079      0.00000
     31       1.6034      0.00000
     32       2.4931      0.00000

 k-point     4 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8789      2.00000
      2     -32.6237      2.00000
      3     -32.5161      2.00000
      4     -20.7929      2.00000
      5     -20.0593      2.00000
      6     -19.1319      2.00000
      7     -18.6411      2.00000
      8     -18.3242      2.00000
      9     -18.2361      2.00000
     10     -18.1141      2.00000
     11     -18.1036      2.00000
     12     -17.3223      2.00000
     13      -8.7395      2.00000
     14      -8.5493      2.00000
     15      -7.2885      2.00000
     16      -7.0505      2.00000
     17      -6.2662      2.00000
     18      -6.1488      2.00000
     19      -6.0056      2.00000
     20      -5.2854      2.00000
     21      -5.0044      2.00000
     22      -4.2087      2.00000
     23      -3.6231      2.00000
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     25      -1.7985      2.00000
     26      -0.8898      0.00000
     27       0.3206      0.00000
     28       0.8816      0.00000
     29       1.2514      0.00000
     30       1.7938      0.00000
     31       2.2578      0.00000
     32       2.9455      0.00000

 k-point     5 :       0.2667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8600      2.00000
      2     -32.7041      2.00000
      3     -32.5341      2.00000
      4     -20.7035      2.00000
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     10     -18.0911      2.00000
     11     -18.0771      2.00000
     12     -16.9235      2.00000
     13      -9.1668      2.00000
     14      -8.3449      2.00000
     15      -7.8193      2.00000
     16      -7.4336      2.00000
     17      -6.4288      2.00000
     18      -6.3555      2.00000
     19      -6.0229      2.00000
     20      -5.7901      2.00000
     21      -5.2756      2.00000
     22      -4.3200      2.00000
     23      -3.5651      2.00000
     24      -3.5602      2.00000
     25      -2.0303      2.00000
     26      -0.4708      0.00000
     27       0.5986      0.00000
     28       1.3318      0.00000
     29       1.3908      0.00000
     30       2.0757      0.00000
     31       2.7859      0.00000
     32       3.3308      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8420      2.00000
      2     -32.7797      2.00000
      3     -32.5512      2.00000
      4     -20.7836      2.00000
      5     -20.0170      2.00000
      6     -18.7525      2.00000
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      8     -18.3092      2.00000
      9     -18.2608      2.00000
     10     -18.0702      2.00000
     11     -18.0230      2.00000
     12     -16.5861      2.00000
     13      -9.5794      2.00000
     14      -8.5047      2.00000
     15      -7.9203      2.00000
     16      -7.8100      2.00000
     17      -6.5625      2.00000
     18      -6.5430      2.00000
     19      -6.2238      2.00000
     20      -6.0479      2.00000
     21      -5.5254      2.00000
     22      -4.4065      2.00000
     23      -3.5352      2.00000
     24      -3.4972      2.00000
     25      -2.1932      2.00000
     26      -0.1824      0.00000
     27       1.0201      0.00000
     28       1.5414      0.00000
     29       1.8882      0.00000
     30       2.3053      0.00000
     31       3.0806      0.00000
     32       3.4630      0.00000

 k-point     7 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8385      2.00000
      2     -32.8272      2.00000
      3     -32.5645      2.00000
      4     -20.8934      2.00000
      5     -19.8159      2.00000
      6     -18.6017      2.00000
      7     -18.4878      2.00000
      8     -18.3454      2.00000
      9     -18.2599      2.00000
     10     -18.0551      2.00000
     11     -17.9661      2.00000
     12     -16.3435      2.00000
     13      -9.8951      2.00000
     14      -8.8386      2.00000
     15      -8.1094      2.00000
     16      -7.7802      2.00000
     17      -6.7666      2.00000
     18      -6.6814      2.00000
     19      -6.4248      2.00000
     20      -6.0810      2.00000
     21      -5.7085      2.00000
     22      -4.4738      2.00000
     23      -3.5111      2.00000
     24      -3.4442      2.00000
     25      -2.2675      2.00000
     26      -0.0326      0.00000
     27       1.3681      0.00000
     28       1.7761      0.00000
     29       2.3716      0.00000
     30       2.5490      0.00000
     31       3.2464      0.00000
     32       3.4324      0.00000

 k-point     8 :       0.4667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8696      2.00000
      2     -32.8199      2.00000
      3     -32.5718      2.00000
      4     -20.9568      2.00000
      5     -19.6849      2.00000
      6     -18.5214      2.00000
      7     -18.4624      2.00000
      8     -18.3662      2.00000
      9     -18.2622      2.00000
     10     -18.0475      2.00000
     11     -17.9316      2.00000
     12     -16.2174      2.00000
     13     -10.0653      2.00000
     14      -9.0276      2.00000
     15      -8.2689      2.00000
     16      -7.7093      2.00000
     17      -6.9237      2.00000
     18      -6.7544      2.00000
     19      -6.4726      2.00000
     20      -6.1086      2.00000
     21      -5.7998      2.00000
     22      -4.5116      2.00000
     23      -3.4977      2.00000
     24      -3.4126      2.00000
     25      -2.2869      2.00000
     26       0.0266      0.00000
     27       1.4685      0.00000
     28       2.0327      0.00000
     29       2.4817      0.00000
     30       2.9169      0.00000
     31       3.2945      0.00000
     32       3.7092      0.00000

 k-point     9 :       0.0000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.9062      2.00000
      2     -32.5034      2.00000
      3     -32.4896      2.00000
      4     -21.0745      2.00000
      5     -19.5592      2.00000
      6     -19.3412      2.00000
      7     -18.7034      2.00000
      8     -18.4254      2.00000
      9     -18.2936      2.00000
     10     -18.1461      2.00000
     11     -18.1038      2.00000
     12     -18.0435      2.00000
     13      -8.9876      2.00000
     14      -8.0370      2.00000
     15      -6.6095      2.00000
     16      -6.2169      2.00000
     17      -6.0334      2.00000
     18      -5.8156      2.00000
     19      -5.7768      2.00000
     20      -4.6150      2.00000
     21      -4.5978      2.00000
     22      -3.8678      2.00000
     23      -3.6670      2.00000
     24      -3.6276      2.00000
     25      -1.8717      2.00000
     26      -1.2761      0.57767
     27       0.2746      0.00000
     28       0.3976      0.00000
     29       0.9266      0.00000
     30       1.2144      0.00000
     31       1.2918      0.00000
     32       2.0869      0.00000

 k-point    10 :       0.0667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8988      2.00000
      2     -32.5361      2.00000
      3     -32.4975      2.00000
      4     -20.9928      2.00000
      5     -19.7279      2.00000
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     10     -18.1438      2.00000
     11     -18.1014      2.00000
     12     -17.8403      2.00000
     13      -8.8746      2.00000
     14      -8.2212      2.00000
     15      -6.7276      2.00000
     16      -6.5285      2.00000
     17      -6.0438      2.00000
     18      -5.9891      2.00000
     19      -5.8561      2.00000
     20      -4.7666      2.00000
     21      -4.7230      2.00000
     22      -3.9727      2.00000
     23      -3.6730      2.00000
     24      -3.6402      2.00000
     25      -1.6784      2.00000
     26      -1.3019      1.13557
     27       0.2149      0.00000
     28       0.5215      0.00000
     29       1.1231      0.00000
     30       1.4341      0.00000
     31       1.4429      0.00000
     32       2.3769      0.00000

 k-point    11 :       0.1333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8851      2.00000
      2     -32.5947      2.00000
      3     -32.5122      2.00000
      4     -20.8470      2.00000
      5     -19.9853      2.00000
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      8     -18.3348      2.00000
      9     -18.2227      2.00000
     10     -18.1409      2.00000
     11     -18.0903      2.00000
     12     -17.4766      2.00000
     13      -8.6873      2.00000
     14      -8.5381      2.00000
     15      -7.0694      2.00000
     16      -6.9067      2.00000
     17      -6.2872      2.00000
     18      -6.0486      2.00000
     19      -5.9847      2.00000
     20      -5.1158      2.00000
     21      -4.9174      2.00000
     22      -4.1229      2.00000
     23      -3.6528      2.00000
     24      -3.6341      2.00000
     25      -1.6982      2.00000
     26      -1.0510      0.00000
     27       0.2181      0.00000
     28       0.7905      0.00000
     29       1.2362      0.00000
     30       1.6697      0.00000
     31       2.0441      0.00000
     32       2.8017      0.00000

 k-point    12 :       0.2000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8675      2.00000
      2     -32.6685      2.00000
      3     -32.5311      2.00000
      4     -20.6989      2.00000
      5     -20.1811      2.00000
      6     -19.0183      2.00000
      7     -18.6092      2.00000
      8     -18.2772      2.00000
      9     -18.2428      2.00000
     10     -18.1208      2.00000
     11     -18.0729      2.00000
     12     -17.0876      2.00000
     13      -8.9887      2.00000
     14      -8.4094      2.00000
     15      -7.6109      2.00000
     16      -7.2401      2.00000
     17      -6.5321      2.00000
     18      -6.1712      2.00000
     19      -6.0634      2.00000
     20      -5.5674      2.00000
     21      -5.1762      2.00000
     22      -4.2694      2.00000
     23      -3.6288      2.00000
     24      -3.5766      2.00000
     25      -1.9030      2.00000
     26      -0.6231      0.00000
     27       0.3702      0.00000
     28       1.1965      0.00000
     29       1.4022      0.00000
     30       1.9357      0.00000
     31       2.6460      0.00000
     32       3.2498      0.00000

 k-point    13 :       0.2667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8491      2.00000
      2     -32.7444      2.00000
      3     -32.5507      2.00000
      4     -20.7042      2.00000
      5     -20.1522      2.00000
      6     -18.8278      2.00000
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      8     -18.2903      2.00000
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     10     -18.0768      2.00000
     11     -18.0438      2.00000
     12     -16.7356      2.00000
     13      -9.4146      2.00000
     14      -8.3220      2.00000
     15      -7.9614      2.00000
     16      -7.6256      2.00000
     17      -6.6914      2.00000
     18      -6.3548      2.00000
     19      -6.1187      2.00000
     20      -6.0044      2.00000
     21      -5.4479      2.00000
     22      -4.3914      2.00000
     23      -3.5961      2.00000
     24      -3.5101      2.00000
     25      -2.0787      2.00000
     26      -0.2647      0.00000
     27       0.6977      0.00000
     28       1.5033      0.00000
     29       1.7930      0.00000
     30       2.1787      0.00000
     31       3.0770      0.00000
     32       3.5643      0.00000

 k-point    14 :       0.3333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8331      2.00000
      2     -32.8092      2.00000
      3     -32.5678      2.00000
      4     -20.8193      2.00000
      5     -19.9688      2.00000
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     10     -18.0554      2.00000
     11     -17.9799      2.00000
     12     -16.4595      2.00000
     13      -9.7790      2.00000
     14      -8.6494      2.00000
     15      -7.9745      2.00000
     16      -7.8399      2.00000
     17      -6.7990      2.00000
     18      -6.5689      2.00000
     19      -6.3247      2.00000
     20      -6.1582      2.00000
     21      -5.6711      2.00000
     22      -4.4905      2.00000
     23      -3.5642      2.00000
     24      -3.4513      2.00000
     25      -2.1694      2.00000
     26      -0.0472      0.00000
     27       1.1587      0.00000
     28       1.6535      0.00000
     29       2.2640      0.00000
     30       2.4305      0.00000
     31       3.3187      0.00000
     32       3.5683      0.00000

 k-point    15 :       0.4000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8532      2.00000
      2     -32.8217      2.00000
      3     -32.5793      2.00000
      4     -20.9099      2.00000
      5     -19.8081      2.00000
      6     -18.5412      2.00000
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      8     -18.3498      2.00000
      9     -18.1941      2.00000
     10     -18.0494      2.00000
     11     -17.9233      2.00000
     12     -16.2857      2.00000
     13     -10.0226      2.00000
     14      -8.9115      2.00000
     15      -8.2047      2.00000
     16      -7.7281      2.00000
     17      -6.8924      2.00000
     18      -6.7426      2.00000
     19      -6.4572      2.00000
     20      -6.2064      2.00000
     21      -5.8089      2.00000
     22      -4.5586      2.00000
     23      -3.5404      2.00000
     24      -3.4098      2.00000
     25      -2.1926      2.00000
     26       0.0561      0.00000
     27       1.5099      0.00000
     28       1.8799      0.00000
     29       2.4005      0.00000
     30       2.7333      0.00000
     31       3.4349      0.00000
     32       3.6705      0.00000

 k-point    16 :       0.4667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8684      2.00000
      2     -32.8179      2.00000
      3     -32.5834      2.00000
      4     -20.9421      2.00000
      5     -19.7464      2.00000
      6     -18.5029      2.00000
      7     -18.4552      2.00000
      8     -18.3577      2.00000
      9     -18.1888      2.00000
     10     -18.0484      2.00000
     11     -17.9019      2.00000
     12     -16.2268      2.00000
     13     -10.1080      2.00000
     14      -9.0042      2.00000
     15      -8.2861      2.00000
     16      -7.6922      2.00000
     17      -6.9436      2.00000
     18      -6.7894      2.00000
     19      -6.4957      2.00000
     20      -6.2252      2.00000
     21      -5.8540      2.00000
     22      -4.5831      2.00000
     23      -3.5313      2.00000
     24      -3.3948      2.00000
     25      -2.1929      2.00000
     26       0.0858      0.00000
     27       1.5787      0.00000
     28       2.0745      0.00000
     29       2.4310      0.00000
     30       2.8419      0.00000
     31       3.3914      0.00000
     32       3.8894      0.00000

 k-point    17 :      -0.4667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8532      2.00000
      2     -32.8217      2.00000
      3     -32.5793      2.00000
      4     -20.9099      2.00000
      5     -19.8081      2.00000
      6     -18.5412      2.00000
      7     -18.4694      2.00000
      8     -18.3498      2.00000
      9     -18.1941      2.00000
     10     -18.0494      2.00000
     11     -17.9233      2.00000
     12     -16.2857      2.00000
     13     -10.0226      2.00000
     14      -8.9115      2.00000
     15      -8.2047      2.00000
     16      -7.7281      2.00000
     17      -6.8925      2.00000
     18      -6.7426      2.00000
     19      -6.4572      2.00000
     20      -6.2063      2.00000
     21      -5.8090      2.00000
     22      -4.5586      2.00000
     23      -3.5404      2.00000
     24      -3.4098      2.00000
     25      -2.1926      2.00000
     26       0.0561      0.00000
     27       1.5098      0.00000
     28       1.8798      0.00000
     29       2.4005      0.00000
     30       2.7333      0.00000
     31       3.4350      0.00000
     32       3.6707      0.00000

 k-point    18 :      -0.4000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8331      2.00000
      2     -32.8092      2.00000
      3     -32.5678      2.00000
      4     -20.8193      2.00000
      5     -19.9688      2.00000
      6     -18.6570      2.00000
      7     -18.5050      2.00000
      8     -18.3247      2.00000
      9     -18.2067      2.00000
     10     -18.0554      2.00000
     11     -17.9799      2.00000
     12     -16.4595      2.00000
     13      -9.7790      2.00000
     14      -8.6494      2.00000
     15      -7.9745      2.00000
     16      -7.8399      2.00000
     17      -6.7991      2.00000
     18      -6.5689      2.00000
     19      -6.3246      2.00000
     20      -6.1582      2.00000
     21      -5.6711      2.00000
     22      -4.4904      2.00000
     23      -3.5642      2.00000
     24      -3.4513      2.00000
     25      -2.1695      2.00000
     26      -0.0472      0.00000
     27       1.1586      0.00000
     28       1.6534      0.00000
     29       2.2641      0.00000
     30       2.4306      0.00000
     31       3.3187      0.00000
     32       3.5683      0.00000

 k-point    19 :      -0.3333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8490      2.00000
      2     -32.7444      2.00000
      3     -32.5507      2.00000
      4     -20.7042      2.00000
      5     -20.1521      2.00000
      6     -18.8277      2.00000
      7     -18.5546      2.00000
      8     -18.2903      2.00000
      9     -18.2253      2.00000
     10     -18.0768      2.00000
     11     -18.0438      2.00000
     12     -16.7355      2.00000
     13      -9.4146      2.00000
     14      -8.3220      2.00000
     15      -7.9614      2.00000
     16      -7.6256      2.00000
     17      -6.6915      2.00000
     18      -6.3547      2.00000
     19      -6.1187      2.00000
     20      -6.0044      2.00000
     21      -5.4480      2.00000
     22      -4.3913      2.00000
     23      -3.5961      2.00000
     24      -3.5101      2.00000
     25      -2.0788      2.00000
     26      -0.2647      0.00000
     27       0.6976      0.00000
     28       1.5031      0.00000
     29       1.7931      0.00000
     30       2.1787      0.00000
     31       3.0770      0.00000
     32       3.5643      0.00000

 k-point    20 :      -0.2667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8675      2.00000
      2     -32.6685      2.00000
      3     -32.5311      2.00000
      4     -20.6989      2.00000
      5     -20.1812      2.00000
      6     -19.0182      2.00000
      7     -18.6092      2.00000
      8     -18.2772      2.00000
      9     -18.2429      2.00000
     10     -18.1208      2.00000
     11     -18.0729      2.00000
     12     -17.0875      2.00000
     13      -8.9887      2.00000
     14      -8.4094      2.00000
     15      -7.6109      2.00000
     16      -7.2401      2.00000
     17      -6.5321      2.00000
     18      -6.1711      2.00000
     19      -6.0634      2.00000
     20      -5.5674      2.00000
     21      -5.1762      2.00000
     22      -4.2694      2.00000
     23      -3.6287      2.00000
     24      -3.5766      2.00000
     25      -1.9031      2.00000
     26      -0.6231      0.00000
     27       0.3702      0.00000
     28       1.1964      0.00000
     29       1.4020      0.00000
     30       1.9358      0.00000
     31       2.6460      0.00000
     32       3.2498      0.00000

 k-point    21 :      -0.2000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8851      2.00000
      2     -32.5947      2.00000
      3     -32.5122      2.00000
      4     -20.8470      2.00000
      5     -19.9853      2.00000
      6     -19.1929      2.00000
      7     -18.6585      2.00000
      8     -18.3348      2.00000
      9     -18.2227      2.00000
     10     -18.1408      2.00000
     11     -18.0904      2.00000
     12     -17.4765      2.00000
     13      -8.6873      2.00000
     14      -8.5380      2.00000
     15      -7.0694      2.00000
     16      -6.9068      2.00000
     17      -6.2872      2.00000
     18      -6.0487      2.00000
     19      -5.9847      2.00000
     20      -5.1158      2.00000
     21      -4.9174      2.00000
     22      -4.1229      2.00000
     23      -3.6527      2.00000
     24      -3.6341      2.00000
     25      -1.6982      2.00000
     26      -1.0509      0.00000
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     29       1.2360      0.00000
     30       1.6697      0.00000
     31       2.0442      0.00000
     32       2.8017      0.00000

 k-point    22 :      -0.1333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -32.8988      2.00000
      2     -32.5360      2.00000
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     19      -5.8562      2.00000
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     22      -3.9727      2.00000
     23      -3.6730      2.00000
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     27       0.2152      0.00000
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     29       1.1231      0.00000
     30       1.4339      0.00000
     31       1.4430      0.00000
     32       2.3769      0.00000

 k-point    23 :       0.0000    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8952      2.00000
      2     -32.5525      2.00000
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      4     -20.9547      2.00000
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     11     -18.1071      2.00000
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     13      -8.8223      2.00000
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     15      -6.7990      2.00000
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     17      -6.0371      2.00000
     18      -6.0358      2.00000
     19      -5.9166      2.00000
     20      -4.8601      2.00000
     21      -4.7628      2.00000
     22      -4.0456      2.00000
     23      -3.6692      2.00000
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     25      -1.6504      2.00000
     26      -1.2683      0.43543
     27       0.2243      0.00000
     28       0.5720      0.00000
     29       1.1427      0.00000
     30       1.5082      0.00000
     31       1.6033      0.00000
     32       2.4931      0.00000

 k-point    24 :       0.0667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8851      2.00000
      2     -32.5947      2.00000
      3     -32.5122      2.00000
      4     -20.8470      2.00000
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     10     -18.1409      2.00000
     11     -18.0903      2.00000
     12     -17.4767      2.00000
     13      -8.6873      2.00000
     14      -8.5381      2.00000
     15      -7.0695      2.00000
     16      -6.9068      2.00000
     17      -6.2872      2.00000
     18      -6.0485      2.00000
     19      -5.9846      2.00000
     20      -5.1158      2.00000
     21      -4.9173      2.00000
     22      -4.1230      2.00000
     23      -3.6527      2.00000
     24      -3.6341      2.00000
     25      -1.6983      2.00000
     26      -1.0510      0.00000
     27       0.2180      0.00000
     28       0.7907      0.00000
     29       1.2361      0.00000
     30       1.6698      0.00000
     31       2.0441      0.00000
     32       2.8017      0.00000

 k-point    25 :       0.1333    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8701      2.00000
      2     -32.6532      2.00000
      3     -32.5327      2.00000
      4     -20.6962      2.00000
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     10     -18.1380      2.00000
     11     -18.0646      2.00000
     12     -17.1561      2.00000
     13      -8.9214      2.00000
     14      -8.4389      2.00000
     15      -7.5108      2.00000
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     17      -6.6218      2.00000
     18      -6.1136      2.00000
     19      -6.0901      2.00000
     20      -5.4783      2.00000
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     22      -4.2308      2.00000
     23      -3.6888      2.00000
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     25      -1.8293      2.00000
     26      -0.6863      0.00000
     27       0.2508      0.00000
     28       1.1880      0.00000
     29       1.4379      0.00000
     30       1.8589      0.00000
     31       2.6076      0.00000
     32       3.2304      0.00000

 k-point    26 :       0.2000    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8529      2.00000
      2     -32.7179      2.00000
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      4     -20.6053      2.00000
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     10     -18.0656      2.00000
     11     -18.0438      2.00000
     12     -16.8426      2.00000
     13      -9.3178      2.00000
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     17      -6.8628      2.00000
     18      -6.2614      2.00000
     19      -6.2218      2.00000
     20      -5.8288      2.00000
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     22      -4.3977      2.00000
     23      -3.6798      2.00000
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     25      -1.9466      2.00000
     26      -0.3120      0.00000
     27       0.4087      0.00000
     28       1.5835      0.00000
     29       1.8055      0.00000
     30       2.0700      0.00000
     31       3.1383      0.00000
     32       3.6872      0.00000

 k-point    27 :       0.2667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8364      2.00000
      2     -32.7783      2.00000
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     11     -17.9450      2.00000
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     17      -6.9752      2.00000
     18      -6.4707      2.00000
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     22      -4.5681      2.00000
     23      -3.6462      2.00000
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     25      -1.9956      2.00000
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     27       0.7403      0.00000
     28       1.7780      0.00000
     29       2.1549      0.00000
     30       2.4720      0.00000
     31       3.5174      0.00000
     32       3.9462      0.00000

 k-point    28 :       0.3333    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8263      2.00000
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     11     -17.8310      2.00000
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     18      -6.6563      2.00000
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     23      -3.6108      2.00000
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     26       0.1383      0.00000
     27       1.2242      0.00000
     28       1.8685      0.00000
     29       2.3198      0.00000
     30       2.7853      0.00000
     31       3.7198      0.00000
     32       3.9208      0.00000

 k-point    29 :       0.4000    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8501      2.00000
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     26       0.2115      0.00000
     27       1.6644      0.00000
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     29       2.3652      0.00000
     30       2.7712      0.00000
     31       3.5586      0.00000
     32       4.0802      0.00000

 k-point    30 :       0.4667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8501      2.00000
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     11     -17.7611      2.00000
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     25      -1.9461      2.00000
     26       0.2114      0.00000
     27       1.6643      0.00000
     28       1.9645      0.00000
     29       2.3652      0.00000
     30       2.7713      0.00000
     31       3.5587      0.00000
     32       4.0803      0.00000

 k-point    31 :      -0.4667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8263      2.00000
      2     -32.8219      2.00000
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     11     -17.8310      2.00000
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     18      -6.6563      2.00000
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     22      -4.7049      2.00000
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     26       0.1382      0.00000
     27       1.2241      0.00000
     28       1.8684      0.00000
     29       2.3197      0.00000
     30       2.7855      0.00000
     31       3.7201      0.00000
     32       3.9208      0.00000

 k-point    32 :      -0.4000    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8364      2.00000
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     11     -17.9450      2.00000
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     23      -3.6462      2.00000
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     25      -1.9957      2.00000
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     27       0.7402      0.00000
     28       1.7778      0.00000
     29       2.1549      0.00000
     30       2.4722      0.00000
     31       3.5175      0.00000
     32       3.9461      0.00000

 k-point    33 :      -0.3333    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8529      2.00000
      2     -32.7179      2.00000
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      4     -20.6052      2.00000
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     10     -18.0656      2.00000
     11     -18.0438      2.00000
     12     -16.8424      2.00000
     13      -9.3178      2.00000
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     17      -6.8628      2.00000
     18      -6.2613      2.00000
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     20      -5.8289      2.00000
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     22      -4.3976      2.00000
     23      -3.6799      2.00000
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     25      -1.9466      2.00000
     26      -0.3120      0.00000
     27       0.4087      0.00000
     28       1.5832      0.00000
     29       1.8055      0.00000
     30       2.0701      0.00000
     31       3.1383      0.00000
     32       3.6872      0.00000

 k-point    34 :      -0.2667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -32.8701      2.00000
      2     -32.6532      2.00000
      3     -32.5327      2.00000
      4     -20.6961      2.00000
      5     -20.1934      2.00000
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     10     -18.1380      2.00000
     11     -18.0646      2.00000
     12     -17.1559      2.00000
     13      -8.9213      2.00000
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     17      -6.6219      2.00000
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     22      -4.2307      2.00000
     23      -3.6889      2.00000
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     25      -1.8293      2.00000
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     27       0.2509      0.00000
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     29       1.4376      0.00000
     30       1.8589      0.00000
     31       2.6077      0.00000
     32       3.2304      0.00000

 k-point    35 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -32.8789      2.00000
      2     -32.6237      2.00000
      3     -32.5160      2.00000
      4     -20.7930      2.00000
      5     -20.0592      2.00000
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     10     -18.1141      2.00000
     11     -18.1036      2.00000
     12     -17.3224      2.00000
     13      -8.7396      2.00000
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     15      -7.2886      2.00000
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     17      -6.2662      2.00000
     18      -6.1485      2.00000
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     20      -5.2855      2.00000
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     22      -4.2087      2.00000
     23      -3.6231      2.00000
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     25      -1.7986      2.00000
     26      -0.8898      0.00000
     27       0.3204      0.00000
     28       0.8820      0.00000
     29       1.2514      0.00000
     30       1.7940      0.00000
     31       2.2577      0.00000
     32       2.9456      0.00000

 k-point    36 :       0.0667    0.2000    0.0000
  band No.  band energies     occupation 
      1     -32.8675      2.00000
      2     -32.6685      2.00000
      3     -32.5310      2.00000
      4     -20.6990      2.00000
      5     -20.1810      2.00000
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     10     -18.1208      2.00000
     11     -18.0729      2.00000
     12     -17.0877      2.00000
     13      -8.9888      2.00000
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     17      -6.5320      2.00000
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     20      -5.5674      2.00000
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     22      -4.2695      2.00000
     23      -3.6286      2.00000
     24      -3.5766      2.00000
     25      -1.9032      2.00000
     26      -0.6232      0.00000
     27       0.3702      0.00000
     28       1.1967      0.00000
     29       1.4022      0.00000
     30       1.9359      0.00000
     31       2.6459      0.00000
     32       3.2499      0.00000

 k-point    37 :       0.1333    0.2000    0.0000
  band No.  band energies     occupation 
      1     -32.8529      2.00000
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      3     -32.5576      2.00000
      4     -20.6053      2.00000
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     10     -18.0656      2.00000
     11     -18.0438      2.00000
     12     -16.8426      2.00000
     13      -9.3178      2.00000
     14      -8.2180      2.00000
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     17      -6.8627      2.00000
     18      -6.2613      2.00000
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     20      -5.8288      2.00000
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     22      -4.3977      2.00000
     23      -3.6798      2.00000
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     25      -1.9466      2.00000
     26      -0.3120      0.00000
     27       0.4087      0.00000
     28       1.5835      0.00000
     29       1.8055      0.00000
     30       2.0701      0.00000
     31       3.1383      0.00000
     32       3.6872      0.00000

 k-point    38 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -32.8377      2.00000
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     11     -17.9012      2.00000
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     13      -9.6622      2.00000
     14      -8.2523      2.00000
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     18      -6.4945      2.00000
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     22      -4.6194      2.00000
     23      -3.6818      2.00000
     24      -3.4438      2.00000
     25      -1.9054      2.00000
     26      -0.0158      0.00000
     27       0.5486      0.00000
     28       1.8878      0.00000
     29       2.0755      0.00000
     30       2.5128      0.00000
     31       3.6224      0.00000
     32       4.1232      0.00000

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  band No.  band energies     occupation 
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     30       2.8862      0.00000
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 k-point    40 :       0.3333    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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     31       3.6827      0.00000
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 k-point    42 :       0.4667    0.2000    0.0000
  band No.  band energies     occupation 
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     31       3.8014      0.00000
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 k-point    43 :      -0.4667    0.2000    0.0000
  band No.  band energies     occupation 
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     31       3.9121      0.00000
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 k-point    44 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    45 :       0.0000    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    46 :       0.0667    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    47 :       0.1333    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.2000    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.2667    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    50 :       0.3333    0.2667    0.0000
  band No.  band energies     occupation 
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     30       3.0937      0.00000
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 k-point    51 :       0.4000    0.2667    0.0000
  band No.  band energies     occupation 
      1     -32.8096      2.00000
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     30       3.0936      0.00000
     31       3.8860      0.00000
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 k-point    52 :       0.4667    0.2667    0.0000
  band No.  band energies     occupation 
      1     -32.8150      2.00000
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     29       2.6775      0.00000
     30       2.9096      0.00000
     31       3.9502      0.00000
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 k-point    53 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8420      2.00000
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     31       3.0807      0.00000
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 k-point    54 :       0.0667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8331      2.00000
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     27       1.1586      0.00000
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     31       3.3188      0.00000
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 k-point    55 :       0.1333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8263      2.00000
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     27       1.2241      0.00000
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     29       2.3199      0.00000
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     31       3.7199      0.00000
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 k-point    56 :       0.2000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8224      2.00000
      2     -32.8148      2.00000
      3     -32.6469      2.00000
      4     -20.7545      2.00000
      5     -20.1593      2.00000
      6     -18.4789      2.00000
      7     -18.4348      2.00000
      8     -18.2741      2.00000
      9     -18.1354      2.00000
     10     -18.0434      2.00000
     11     -17.5335      2.00000
     12     -16.4467      2.00000
     13     -10.1724      2.00000
     14      -8.6061      2.00000
     15      -8.2202      2.00000
     16      -7.6956      2.00000
     17      -7.1317      2.00000
     18      -6.9312      2.00000
     19      -6.6971      2.00000
     20      -6.3972      2.00000
     21      -5.9783      2.00000
     22      -5.0452      2.00000
     23      -3.6162      2.00000
     24      -3.3684      2.00000
     25      -1.6595      2.00000
     26       0.3371      0.00000
     27       1.2700      0.00000
     28       1.9003      0.00000
     29       2.5635      0.00000
     30       2.8473      0.00000
     31       3.8013      0.00000
     32       4.5217      0.00000

 k-point    57 :       0.2667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8096      2.00000
      2     -32.8024      2.00000
      3     -32.6959      2.00000
      4     -20.6690      2.00000
      5     -20.3068      2.00000
      6     -18.4424      2.00000
      7     -18.3886      2.00000
      8     -18.2231      2.00000
      9     -18.1439      2.00000
     10     -18.0678      2.00000
     11     -17.1887      2.00000
     12     -16.6006      2.00000
     13     -10.3039      2.00000
     14      -8.4145      2.00000
     15      -8.3080      2.00000
     16      -7.6502      2.00000
     17      -7.3727      2.00000
     18      -7.1576      2.00000
     19      -6.7888      2.00000
     20      -6.3212      2.00000
     21      -6.0505      2.00000
     22      -5.4160      2.00000
     23      -3.5928      2.00000
     24      -3.3627      2.00000
     25      -1.3070      1.24725
     26       0.4936      0.00000
     27       1.2676      0.00000
     28       1.8072      0.00000
     29       2.3922      0.00000
     30       3.0938      0.00000
     31       3.8860      0.00000
     32       5.0714      0.00000

 k-point    58 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -32.8075      2.00000
      2     -32.7832      2.00000
      3     -32.7256      2.00000
      4     -20.6061      2.00000
      5     -20.3928      2.00000
      6     -18.4325      2.00000
      7     -18.3687      2.00000
      8     -18.1737      2.00000
      9     -18.1734      2.00000
     10     -18.0820      2.00000
     11     -16.9041      2.00000
     12     -16.8158      2.00000
     13     -10.3516      2.00000
     14      -8.3420      2.00000
     15      -8.2621      2.00000
     16      -7.6386      2.00000
     17      -7.6121      2.00000
     18      -7.1514      2.00000
     19      -6.8338      2.00000
     20      -6.2554      2.00000
     21      -6.0394      2.00000
     22      -5.6238      2.00000
     23      -3.5778      2.00000
     24      -3.3660      2.00000
     25      -1.1326      0.00000
     26       0.5532      0.00000
     27       1.2331      0.00000
     28       1.7628      0.00000
     29       2.2170      0.00000
     30       3.2717      0.00000
     31       3.9408      0.00000
     32       5.3669      0.00000

 k-point    59 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.8385      2.00000
      2     -32.8272      2.00000
      3     -32.5644      2.00000
      4     -20.8934      2.00000
      5     -19.8160      2.00000
      6     -18.6018      2.00000
      7     -18.4879      2.00000
      8     -18.3454      2.00000
      9     -18.2599      2.00000
     10     -18.0551      2.00000
     11     -17.9662      2.00000
     12     -16.3437      2.00000
     13      -9.8952      2.00000
     14      -8.8386      2.00000
     15      -8.1094      2.00000
     16      -7.7803      2.00000
     17      -6.7666      2.00000
     18      -6.6810      2.00000
     19      -6.4249      2.00000
     20      -6.0807      2.00000
     21      -5.7081      2.00000
     22      -4.4739      2.00000
     23      -3.5109      2.00000
     24      -3.4442      2.00000
     25      -2.2676      2.00000
     26      -0.0325      0.00000
     27       1.3682      0.00000
     28       1.7762      0.00000
     29       2.3717      0.00000
     30       2.5491      0.00000
     31       3.2466      0.00000
     32       3.4325      0.00000

 k-point    60 :       0.0667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.8532      2.00000
      2     -32.8217      2.00000
      3     -32.5792      2.00000
      4     -20.9098      2.00000
      5     -19.8082      2.00000
      6     -18.5413      2.00000
      7     -18.4694      2.00000
      8     -18.3498      2.00000
      9     -18.1941      2.00000
     10     -18.0494      2.00000
     11     -17.9233      2.00000
     12     -16.2859      2.00000
     13     -10.0227      2.00000
     14      -8.9116      2.00000
     15      -8.2047      2.00000
     16      -7.7281      2.00000
     17      -6.8924      2.00000
     18      -6.7424      2.00000
     19      -6.4572      2.00000
     20      -6.2060      2.00000
     21      -5.8087      2.00000
     22      -4.5587      2.00000
     23      -3.5403      2.00000
     24      -3.4097      2.00000
     25      -2.1927      2.00000
     26       0.0562      0.00000
     27       1.5099      0.00000
     28       1.8799      0.00000
     29       2.4006      0.00000
     30       2.7333      0.00000
     31       3.4351      0.00000
     32       3.6706      0.00000

 k-point    61 :       0.1333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.8501      2.00000
      2     -32.8162      2.00000
      3     -32.6117      2.00000
      4     -20.8688      2.00000
      5     -19.9411      2.00000
      6     -18.4882      2.00000
      7     -18.4443      2.00000
      8     -18.3248      2.00000
      9     -18.1111      2.00000
     10     -18.0498      2.00000
     11     -17.7611      2.00000
     12     -16.3149      2.00000
     13     -10.1458      2.00000
     14      -8.8456      2.00000
     15      -8.2624      2.00000
     16      -7.6806      2.00000
     17      -7.0108      2.00000
     18      -6.7624      2.00000
     19      -6.5442      2.00000
     20      -6.5093      2.00000
     21      -5.9163      2.00000
     22      -4.7823      2.00000
     23      -3.5874      2.00000
     24      -3.3761      2.00000
     25      -1.9462      2.00000
     26       0.2116      0.00000
     27       1.6644      0.00000
     28       1.9645      0.00000
     29       2.3654      0.00000
     30       2.7713      0.00000
     31       3.5586      0.00000
     32       4.0805      0.00000

 k-point    62 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.8298      2.00000
      2     -32.8119      2.00000
      3     -32.6555      2.00000
      4     -20.7782      2.00000
      5     -20.1351      2.00000
      6     -18.4561      2.00000
      7     -18.4115      2.00000
      8     -18.2784      2.00000
      9     -18.1052      2.00000
     10     -18.0631      2.00000
     11     -17.4647      2.00000
     12     -16.4351      2.00000
     13     -10.2464      2.00000
     14      -8.6522      2.00000
     15      -8.2939      2.00000
     16      -7.6471      2.00000
     17      -7.1077      2.00000
     18      -7.0037      2.00000
     19      -6.7468      2.00000
     20      -6.4886      2.00000
     21      -5.9920      2.00000
     22      -5.1162      2.00000
     23      -3.6006      2.00000
     24      -3.3618      2.00000
     25      -1.6007      2.00000
     26       0.3810      0.00000
     27       1.5591      0.00000
     28       1.8966      0.00000
     29       2.4466      0.00000
     30       2.8166      0.00000
     31       3.6827      0.00000
     32       4.5507      0.00000

 k-point    63 :       0.0000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -32.8696      2.00000
      2     -32.8199      2.00000
      3     -32.5717      2.00000
      4     -20.9567      2.00000
      5     -19.6850      2.00000
      6     -18.5215      2.00000
      7     -18.4625      2.00000
      8     -18.3662      2.00000
      9     -18.2622      2.00000
     10     -18.0476      2.00000
     11     -17.9316      2.00000
     12     -16.2176      2.00000
     13     -10.0654      2.00000
     14      -9.0277      2.00000
     15      -8.2688      2.00000
     16      -7.7094      2.00000
     17      -6.9237      2.00000
     18      -6.7540      2.00000
     19      -6.4726      2.00000
     20      -6.1083      2.00000
     21      -5.7995      2.00000
     22      -4.5117      2.00000
     23      -3.4975      2.00000
     24      -3.4125      2.00000
     25      -2.2870      2.00000
     26       0.0267      0.00000
     27       1.4687      0.00000
     28       2.0329      0.00000
     29       2.4818      0.00000
     30       2.9168      0.00000
     31       3.2948      0.00000
     32       3.7091      0.00000

 k-point    64 :       0.0667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -32.8684      2.00000
      2     -32.8179      2.00000
      3     -32.5833      2.00000
      4     -20.9421      2.00000
      5     -19.7465      2.00000
      6     -18.5030      2.00000
      7     -18.4553      2.00000
      8     -18.3578      2.00000
      9     -18.1888      2.00000
     10     -18.0484      2.00000
     11     -17.9019      2.00000
     12     -16.2270      2.00000
     13     -10.1081      2.00000
     14      -9.0042      2.00000
     15      -8.2860      2.00000
     16      -7.6923      2.00000
     17      -6.9436      2.00000
     18      -6.7891      2.00000
     19      -6.4958      2.00000
     20      -6.2249      2.00000
     21      -5.8537      2.00000
     22      -4.5832      2.00000
     23      -3.5312      2.00000
     24      -3.3947      2.00000
     25      -2.1930      2.00000
     26       0.0860      0.00000
     27       1.5788      0.00000
     28       2.0746      0.00000
     29       2.4312      0.00000
     30       2.8418      0.00000
     31       3.3916      0.00000
     32       3.8893      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-31.602   0.000  -0.000 -30.350   0.000  -0.000  -0.000   0.001
  0.000 -31.667   0.000   0.000 -30.413   0.000   0.000  -0.000
 -0.000   0.000 -31.602  -0.000   0.000 -30.350  -0.002   0.000
-30.350   0.000  -0.000 -29.171   0.000  -0.000  -0.000   0.001
  0.000 -30.413   0.000   0.000 -29.232   0.000   0.000  -0.000
 -0.000   0.000 -30.350  -0.000   0.000 -29.171  -0.002   0.000
 -0.000   0.000  -0.002  -0.000   0.000  -0.002  -6.035   0.000
  0.001  -0.000   0.000   0.001  -0.000   0.000   0.000  -6.053
 -0.000   0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.001   0.001  -0.000
 -0.002  -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.003  -0.000   0.000  -0.003  -7.786   0.000
  0.001  -0.000   0.000   0.001  -0.000   0.000   0.000  -7.810
 -0.000   0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.001   0.001  -0.000
 -0.003  -0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.001
  0.000   0.001   0.000   0.000   0.001   0.000   0.000  -0.000
  0.000   0.003   0.000   0.000   0.003   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
 24.451   0.000   0.000 -22.337  -0.000  -0.000   0.000  -0.680  -0.000  -0.000  -1.396  -0.000   0.407   0.000   0.000   1.580
  0.000  22.670   0.000  -0.000 -20.545  -0.000   0.000  -0.001  -0.155  -0.000  -0.000  -0.000   0.001   0.017   0.000   0.000
  0.000   0.000  24.454  -0.000  -0.000 -22.339  -1.396  -0.000   0.000  -0.680  -0.000   1.581   0.000  -0.000   0.407   0.000
-22.337  -0.000  -0.000  22.208   0.000   0.000  -0.000   0.693   0.000   0.000   1.419   0.000  -0.417  -0.000  -0.000  -1.604
 -0.000 -20.545  -0.000   0.000  20.406   0.000  -0.000   0.001   0.158   0.000   0.000   0.000  -0.001  -0.019  -0.000  -0.000
 -0.000  -0.000 -22.339   0.000   0.000  22.210   1.420   0.000  -0.000   0.693   0.000  -1.604  -0.000   0.000  -0.417  -0.000
  0.000   0.000  -1.396  -0.000  -0.000   1.420   4.689  -0.000  -0.000   0.271   0.000  -2.512   0.000   0.000  -0.160  -0.000
 -0.680  -0.001  -0.000   0.693   0.001   0.000  -0.000   6.101   0.000   0.000   0.271   0.000  -3.720  -0.000  -0.000  -0.161
 -0.000  -0.155   0.000   0.000   0.158  -0.000  -0.000   0.000   3.732  -0.000  -0.000   0.000  -0.000  -1.756   0.000   0.000
 -0.000  -0.000  -0.680   0.000   0.000   0.693   0.271   0.000  -0.000   6.101   0.000  -0.161  -0.000   0.000  -3.720  -0.000
 -1.396  -0.000  -0.000   1.419   0.000   0.000   0.000   0.271  -0.000   0.000   4.689  -0.000  -0.160   0.000  -0.000  -2.512
 -0.000  -0.000   1.581   0.000   0.000  -1.604  -2.512   0.000   0.000  -0.161  -0.000   1.414  -0.000  -0.000   0.097   0.000
  0.407   0.001   0.000  -0.417  -0.001  -0.000   0.000  -3.720  -0.000  -0.000  -0.160  -0.000   2.281   0.000   0.000   0.097
  0.000   0.017  -0.000  -0.000  -0.019   0.000   0.000  -0.000  -1.756   0.000   0.000  -0.000   0.000   0.896  -0.000  -0.000
  0.000   0.000   0.407  -0.000  -0.000  -0.417  -0.160  -0.000   0.000  -3.720  -0.000   0.097   0.000  -0.000   2.281   0.000
  1.580   0.000   0.000  -1.604  -0.000  -0.000  -0.000  -0.161   0.000  -0.000  -2.512   0.000   0.097  -0.000   0.000   1.414
 -0.000  -0.232   0.000   0.000   0.244   0.000   0.000   0.000  -0.310   0.000   0.000  -0.000  -0.000   0.043  -0.000  -0.000
  0.000   0.023   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.090  -0.000  -0.000   0.000   0.000  -0.024   0.000   0.000


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


    CHARGE:  cpu time    0.3075: real time    0.3076
    FORLOC:  cpu time    0.0092: real time    0.0092
    FORNL :  cpu time    0.9717: real time    0.9717
    STRESS:  cpu time    3.3436: real time    3.3437
    FORCOR:  cpu time    0.0655: real time    0.0658
    FORHAR:  cpu time    0.0211: real time    0.0211
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.29577

 E6    (eV) :    -0.7280
 E8    (eV) :    -0.5678
 % E8        : 43.82
    FORVDW:  cpu time    0.0201: real time    0.0212

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    69.78790    69.78790    69.78790
  Ewald   26252.77546 26252.72417-28748.35141    -0.00000     0.03430    -0.00000
  Hartree 27101.96745 27101.94425-26642.41446    -0.00000     0.01575    -0.00000
  E(xc)    -219.43864  -219.43864  -219.96639    -0.00000     0.00007    -0.00000
  Local  -54206.56126-54206.48837 54531.84114    -0.00003    -0.04851    -0.00000
  n-local   128.77636   128.77500   120.82188     2.09696     0.00113    -0.05120
  augment   118.87789   118.87858   120.30087     0.00002    -0.00027     0.00000
  Kinetic   755.78095   755.77840   770.53157   -16.08127    -0.00226    -0.74173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.37906    -1.37906    -0.95148     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58707     0.58223     1.59962     0.00000     0.00020     0.00000
  in kB       3.17703     3.15088     8.65667     0.00000     0.00111     0.00000
  external pressure =        4.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      296.06
      direct lattice vectors                 reciprocal lattice vectors
     3.375590066  0.000000000  0.000000000     0.296244503  0.171027105  0.000000000
    -1.687795033  2.923513213  0.000000000     0.000000000  0.342054209  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.375590066  3.375734229 30.000000000     0.342068817  0.342054209  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-07 0.113E-01 0.159E+04   0.191E-09 -.115E-01 -.158E+04   0.119E-16 -.497E-04 -.838E+00   0.338E-10 -.148E-05 0.900E-02
   0.632E-07 -.534E-02 0.416E+03   -.132E-09 0.536E-02 -.412E+03   0.224E-16 0.105E-03 -.414E+01   0.273E-09 0.101E-05 0.944E-02
   -.402E-07 -.541E-02 0.180E+04   -.892E-10 0.542E-02 -.180E+04   0.128E-16 0.720E-04 0.359E+01   0.479E-09 -.136E-06 0.966E-03
   -.107E-07 0.381E-03 -.204E+04   0.185E-11 -.263E-03 0.205E+04   -.853E-17 -.101E-03 -.613E+00   0.105E-08 -.293E-05 0.467E-02
   -.812E-07 -.129E-01 -.158E+04   -.331E-09 0.150E-01 0.160E+04   -.332E-15 -.206E-02 -.187E+02   0.509E-09 0.472E-06 -.382E-03
   0.693E-07 0.119E-01 -.165E+03   0.359E-09 -.140E-01 0.150E+03   0.347E-15 0.212E-02 0.153E+02   -.738E-10 -.140E-05 0.490E-02
 -----------------------------------------------------------------------------------------------
   -.282E-07 -.852E-04 0.539E+01   -.409E-13 -.432E-13 0.568E-13   0.538E-16 0.899E-04 -.541E+01   0.227E-08 -.448E-05 0.286E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     12.81619        -0.000000     -0.000225     -0.400882
      1.68780      0.97450     14.44327         0.000000      0.000127      0.046029
      1.68780      0.97450     11.10859         0.000000      0.000081      0.063884
      0.00000      0.00000     17.81452         0.000000      0.000015      0.704503
      1.68780      0.97450     18.89141         0.000000      0.000027     -0.087207
     -0.00000      1.94901     16.74377        -0.000000     -0.000025     -0.326326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.05882267 eV

  energy  without entropy=      -35.05540842  energy(sigma->0) =      -35.05711554
 


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


    POTLOK:  cpu time    0.2519: real time    0.2525


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


 stress matrix after NEB project (eV)
      0.58707      0.00000      0.00000
      0.00000      0.58223      0.00020
      0.00000      0.00020      1.59962
  FORCES: max atom, RMS     0.704503    0.359936
  FORCE total and by dimension    0.881660    0.704503
  Stress total and by dimension    1.800671    1.599617
     LOOP+:  cpu time  232.6733: real time  232.6848
 vacuum level on the upper side and lower side of the slab         5.029         2.538
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   156078. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82642. kBytes
   fftplans  :      15208. kBytes
   grid      :       9651. kBytes
   one-center:         31. kBytes
   wavefun   :      18546. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      237.308
                            User time (sec):      227.779
                          System time (sec):        9.529
                         Elapsed time (sec):      237.381
  
                   Maximum memory used (kb):      422788.
                   Average memory used (kb):           0.
  
                          Minor page faults:       319693
                          Major page faults:            0
                 Voluntary context switches:          952
