 vasp.5.3.2 13Sep12 (build Apr 01 2013 09:32:17) complex                        
  
 executed on             LinuxIFC date 2013.09.06  21:12:21
 serial version


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


 INCAR:
 POTCAR:  PAW_PBE Ac 06Sep2000                    
 POTCAR:  PAW_PBE Ag 06Sep2000                    
 POTCAR:  PAW_PBE Ac 06Sep2000                    
   VRHFIN =Ac:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =   812.3392 eV,   59.7052 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ac 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  227.028; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.900    outmost cutoff radius                                   
   RWIGS  =    2.900; RWIGS  =    1.535    wigner-seitz radius (au A)           
   ENMAX  =  172.237; ENMIN  =  129.178 eV                                      
   RCLOC  =    2.010    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  543.281                                                            
   DEXC   =    -.001                                                            
   RMAX   =    3.513    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.904    radius for radial grids                                 
   QCUT   =   -3.558; QGAM   =    7.116    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.880                                                     
     0   .000     23  2.880                                                     
     1   .000     23  2.900                                                     
     1   .000     23  2.900                                                     
     2   .000     23  2.900                                                     
     2   .000     23  2.900                                                     
     3   .000     23  2.900                                                     
     3   .100     23  2.900                                                     
  local pseudopotential read in
  partial core-charges 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
  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=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32
 
 POTCAR:  PAW_PBE Ag 06Sep2000                    
   VRHFIN =Ag : s1 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1037.4134 eV,   76.2477 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ag 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  107.868; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.400    outmost cutoff radius                                   
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)           
   ENMAX  =  249.846; ENMIN  =  187.385 eV                                      
   RCLOC  =    1.962    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  412.496                                                            
   DEXC   =    -.047                                                            
   RMAX   =    2.917    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.416    radius for radial grids                                 
   QCUT   =   -4.285; QGAM   =    8.570    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.400                                                     
     2   .000     23  2.400                                                     
     0   .000     23  2.400                                                     
     0   .000     23  2.400                                                     
     1  -.200     23  2.400                                                     
     1  1.500     23  2.400                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges 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
 
PAW_PBE Ac 06Sep2000                    :
 energy of atom  1       EATOM= -812.3392
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
PAW_PBE Ag 06Sep2000                    :
 energy of atom  2       EATOM=-1037.4134
 kinetic energy error for atom=    0.0047 (will be added to EATOM!!)
 
 
 POSCAR: Ac Ag                                   
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 3.14   2 3.14   2 3.14   2 3.14   2 3.14   2 3.14
   2  0.500  0.500  0.500-   1 3.14   1 3.14   1 3.14   1 3.14   1 3.14   1 3.14
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     6.2830760000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.1415380000,   3.1415380000)
 A2 = (   3.1415380000,   0.0000000000,   3.1415380000)
 A3 = (   3.1415380000,   3.1415380000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .
 
 
 KPOINTS: KPOINTS                                 

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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    145 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062500  0.000000  0.000000      8.000000
  0.125000  0.000000  0.000000      8.000000
  0.187500  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.312500  0.000000  0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.437500  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.062500  0.062500  0.000000      6.000000
  0.125000  0.062500  0.000000     24.000000
  0.187500  0.062500  0.000000     24.000000
  0.250000  0.062500  0.000000     24.000000
  0.312500  0.062500  0.000000     24.000000
  0.375000  0.062500  0.000000     24.000000
  0.437500  0.062500  0.000000     24.000000
  0.500000  0.062500  0.000000     24.000000
 -0.437500  0.062500  0.000000     24.000000
 -0.375000  0.062500  0.000000     24.000000
 -0.312500  0.062500  0.000000     24.000000
 -0.250000  0.062500  0.000000     24.000000
 -0.187500  0.062500  0.000000     24.000000
 -0.125000  0.062500  0.000000     24.000000
 -0.062500  0.062500  0.000000     12.000000
  0.125000  0.125000  0.000000      6.000000
  0.187500  0.125000  0.000000     24.000000
  0.250000  0.125000  0.000000     24.000000
  0.312500  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.437500  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.437500  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.312500  0.125000  0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.187500  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.187500  0.187500  0.000000      6.000000
  0.250000  0.187500  0.000000     24.000000
  0.312500  0.187500  0.000000     24.000000
  0.375000  0.187500  0.000000     24.000000
  0.437500  0.187500  0.000000     24.000000
  0.500000  0.187500  0.000000     24.000000
 -0.437500  0.187500  0.000000     24.000000
 -0.375000  0.187500  0.000000     24.000000
 -0.312500  0.187500  0.000000     24.000000
 -0.250000  0.187500  0.000000     24.000000
 -0.187500  0.187500  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.312500  0.250000  0.000000     24.000000
  0.375000  0.250000  0.000000     24.000000
  0.437500  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.437500  0.250000  0.000000     24.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.312500  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.312500  0.312500  0.000000      6.000000
  0.375000  0.312500  0.000000     24.000000
  0.437500  0.312500  0.000000     24.000000
  0.500000  0.312500  0.000000     24.000000
 -0.437500  0.312500  0.000000     24.000000
 -0.375000  0.312500  0.000000     24.000000
 -0.312500  0.312500  0.000000     12.000000
  0.375000  0.375000  0.000000      6.000000
  0.437500  0.375000  0.000000     24.000000
  0.500000  0.375000  0.000000     24.000000
 -0.437500  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.000000     12.000000
  0.437500  0.437500  0.000000      6.000000
  0.500000  0.437500  0.000000     24.000000
 -0.437500  0.437500  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.187500  0.125000  0.062500     24.000000
  0.250000  0.125000  0.062500     48.000000
  0.312500  0.125000  0.062500     48.000000
  0.375000  0.125000  0.062500     48.000000
  0.437500  0.125000  0.062500     48.000000
  0.500000  0.125000  0.062500     48.000000
 -0.437500  0.125000  0.062500     24.000000
  0.250000  0.187500  0.062500     24.000000
  0.312500  0.187500  0.062500     48.000000
  0.375000  0.187500  0.062500     48.000000
  0.437500  0.187500  0.062500     48.000000
  0.500000  0.187500  0.062500     48.000000
 -0.437500  0.187500  0.062500     48.000000
 -0.375000  0.187500  0.062500     48.000000
 -0.312500  0.187500  0.062500     48.000000
 -0.250000  0.187500  0.062500     48.000000
 -0.187500  0.187500  0.062500     48.000000
 -0.125000  0.187500  0.062500     24.000000
  0.312500  0.250000  0.062500     24.000000
  0.375000  0.250000  0.062500     48.000000
  0.437500  0.250000  0.062500     48.000000
  0.500000  0.250000  0.062500     48.000000
 -0.437500  0.250000  0.062500     48.000000
 -0.375000  0.250000  0.062500     48.000000
 -0.312500  0.250000  0.062500     48.000000
 -0.250000  0.250000  0.062500     48.000000
 -0.187500  0.250000  0.062500     24.000000
  0.375000  0.312500  0.062500     24.000000
  0.437500  0.312500  0.062500     48.000000
  0.500000  0.312500  0.062500     48.000000
 -0.437500  0.312500  0.062500     48.000000
 -0.375000  0.312500  0.062500     48.000000
 -0.312500  0.312500  0.062500     48.000000
 -0.250000  0.312500  0.062500     24.000000
  0.437500  0.375000  0.062500     24.000000
  0.500000  0.375000  0.062500     48.000000
 -0.437500  0.375000  0.062500     48.000000
 -0.375000  0.375000  0.062500     48.000000
 -0.312500  0.375000  0.062500     24.000000
  0.500000  0.437500  0.062500     24.000000
 -0.437500  0.437500  0.062500     48.000000
 -0.375000  0.437500  0.062500     24.000000
 -0.437500  0.500000  0.062500     12.000000
  0.375000  0.250000  0.125000     24.000000
  0.437500  0.250000  0.125000     48.000000
  0.500000  0.250000  0.125000     48.000000
 -0.437500  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.437500  0.312500  0.125000     24.000000
  0.500000  0.312500  0.125000     48.000000
 -0.437500  0.312500  0.125000     48.000000
 -0.375000  0.312500  0.125000     48.000000
 -0.312500  0.312500  0.125000     48.000000
 -0.250000  0.312500  0.125000     48.000000
 -0.187500  0.312500  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.437500  0.375000  0.125000     48.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.312500  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.437500  0.437500  0.125000     24.000000
 -0.375000  0.437500  0.125000     48.000000
 -0.312500  0.437500  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.437500  0.375000  0.187500     24.000000
 -0.375000  0.375000  0.187500     48.000000
 -0.312500  0.375000  0.187500     24.000000
 -0.375000  0.437500  0.187500     24.000000
 -0.312500  0.437500  0.187500     48.000000
 -0.250000  0.437500  0.187500     24.000000
 -0.312500  0.500000  0.187500     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.009947  0.009947  0.009947      8.000000
 -0.019895  0.019895  0.019895      8.000000
 -0.029842  0.029842  0.029842      8.000000
 -0.039789  0.039789  0.039789      8.000000
 -0.049737  0.049737  0.049737      8.000000
 -0.059684  0.059684  0.059684      8.000000
 -0.069631  0.069631  0.069631      8.000000
 -0.079579  0.079579  0.079579      4.000000
  0.000000  0.000000  0.019895      6.000000
 -0.009947  0.009947  0.029842     24.000000
 -0.019895  0.019895  0.039789     24.000000
 -0.029842  0.029842  0.049737     24.000000
 -0.039789  0.039789  0.059684     24.000000
 -0.049737  0.049737  0.069631     24.000000
 -0.059684  0.059684  0.079579     24.000000
 -0.069631  0.069631  0.089526     24.000000
  0.079579 -0.079579 -0.059684     24.000000
  0.069631 -0.069631 -0.049737     24.000000
  0.059684 -0.059684 -0.039789     24.000000
  0.049737 -0.049737 -0.029842     24.000000
  0.039789 -0.039789 -0.019895     24.000000
  0.029842 -0.029842 -0.009947     24.000000
  0.019895 -0.019895  0.000000     12.000000
  0.000000  0.000000  0.039789      6.000000
 -0.009947  0.009947  0.049737     24.000000
 -0.019895  0.019895  0.059684     24.000000
 -0.029842  0.029842  0.069631     24.000000
 -0.039789  0.039789  0.079579     24.000000
 -0.049737  0.049737  0.089526     24.000000
 -0.059684  0.059684  0.099474     24.000000
  0.089526 -0.089526 -0.049737     24.000000
  0.079579 -0.079579 -0.039789     24.000000
  0.069631 -0.069631 -0.029842     24.000000
  0.059684 -0.059684 -0.019895     24.000000
  0.049737 -0.049737 -0.009947     24.000000
  0.039789 -0.039789  0.000000     12.000000
  0.000000  0.000000  0.059684      6.000000
 -0.009947  0.009947  0.069631     24.000000
 -0.019895  0.019895  0.079579     24.000000
 -0.029842  0.029842  0.089526     24.000000
 -0.039789  0.039789  0.099474     24.000000
 -0.049737  0.049737  0.109421     24.000000
  0.099474 -0.099474 -0.039789     24.000000
  0.089526 -0.089526 -0.029842     24.000000
  0.079579 -0.079579 -0.019895     24.000000
  0.069631 -0.069631 -0.009947     24.000000
  0.059684 -0.059684  0.000000     12.000000
  0.000000  0.000000  0.079579      6.000000
 -0.009947  0.009947  0.089526     24.000000
 -0.019895  0.019895  0.099474     24.000000
 -0.029842  0.029842  0.109421     24.000000
 -0.039789  0.039789  0.119368     24.000000
  0.109421 -0.109421 -0.029842     24.000000
  0.099474 -0.099474 -0.019895     24.000000
  0.089526 -0.089526 -0.009947     24.000000
  0.079579 -0.079579  0.000000     12.000000
  0.000000  0.000000  0.099474      6.000000
 -0.009947  0.009947  0.109421     24.000000
 -0.019895  0.019895  0.119368     24.000000
 -0.029842  0.029842  0.129316     24.000000
  0.119368 -0.119368 -0.019895     24.000000
  0.109421 -0.109421 -0.009947     24.000000
  0.099474 -0.099474  0.000000     12.000000
  0.000000  0.000000  0.119368      6.000000
 -0.009947  0.009947  0.129316     24.000000
 -0.019895  0.019895  0.139263     24.000000
  0.129316 -0.129316 -0.009947     24.000000
  0.119368 -0.119368  0.000000     12.000000
  0.000000  0.000000  0.139263      6.000000
 -0.009947  0.009947  0.149210     24.000000
  0.139263 -0.139263  0.000000     12.000000
  0.000000  0.000000  0.159158      3.000000
  0.000000  0.019895  0.039789     24.000000
 -0.009947  0.029842  0.049737     48.000000
 -0.019895  0.039789  0.059684     48.000000
 -0.029842  0.049737  0.069631     48.000000
 -0.039789  0.059684  0.079579     48.000000
 -0.049737  0.069631  0.089526     48.000000
  0.099474 -0.079579 -0.059684     24.000000
  0.000000  0.019895  0.059684     24.000000
 -0.009947  0.029842  0.069631     48.000000
 -0.019895  0.039789  0.079579     48.000000
 -0.029842  0.049737  0.089526     48.000000
 -0.039789  0.059684  0.099474     48.000000
  0.109421 -0.089526 -0.049737     48.000000
  0.099474 -0.079579 -0.039789     48.000000
  0.089526 -0.069631 -0.029842     48.000000
  0.079579 -0.059684 -0.019895     48.000000
  0.069631 -0.049737 -0.009947     48.000000
  0.059684 -0.039789  0.000000     24.000000
  0.000000  0.019895  0.079579     24.000000
 -0.009947  0.029842  0.089526     48.000000
 -0.019895  0.039789  0.099474     48.000000
 -0.029842  0.049737  0.109421     48.000000
  0.119368 -0.099474 -0.039789     48.000000
  0.109421 -0.089526 -0.029842     48.000000
  0.099474 -0.079579 -0.019895     48.000000
  0.089526 -0.069631 -0.009947     48.000000
  0.079579 -0.059684  0.000000     24.000000
  0.000000  0.019895  0.099474     24.000000
 -0.009947  0.029842  0.109421     48.000000
 -0.019895  0.039789  0.119368     48.000000
  0.129316 -0.109421 -0.029842     48.000000
  0.119368 -0.099474 -0.019895     48.000000
  0.109421 -0.089526 -0.009947     48.000000
  0.099474 -0.079579  0.000000     24.000000
  0.000000  0.019895  0.119368     24.000000
 -0.009947  0.029842  0.129316     48.000000
  0.139263 -0.119368 -0.019895     48.000000
  0.129316 -0.109421 -0.009947     48.000000
  0.119368 -0.099474  0.000000     24.000000
  0.000000  0.019895  0.139263     24.000000
  0.149210 -0.129316 -0.009947     48.000000
  0.139263 -0.119368  0.000000     24.000000
  0.159158 -0.139263  0.000000     12.000000
  0.000000  0.039789  0.079579     24.000000
 -0.009947  0.049737  0.089526     48.000000
 -0.019895  0.059684  0.099474     48.000000
  0.129316 -0.089526 -0.049737     48.000000
  0.119368 -0.079579 -0.039789     24.000000
  0.000000  0.039789  0.099474     24.000000
 -0.009947  0.049737  0.109421     48.000000
  0.139263 -0.099474 -0.039789     48.000000
  0.129316 -0.089526 -0.029842     48.000000
  0.119368 -0.079579 -0.019895     48.000000
  0.109421 -0.069631 -0.009947     48.000000
  0.099474 -0.059684  0.000000     24.000000
  0.000000  0.039789  0.119368     24.000000
  0.149210 -0.109421 -0.029842     48.000000
  0.139263 -0.099474 -0.019895     48.000000
  0.129316 -0.089526 -0.009947     48.000000
  0.119368 -0.079579  0.000000     24.000000
  0.159158 -0.119368 -0.019895     24.000000
  0.149210 -0.109421 -0.009947     48.000000
  0.139263 -0.099474  0.000000     24.000000
  0.159158 -0.119368  0.000000     12.000000
  0.159158 -0.099474 -0.039789     24.000000
  0.149210 -0.089526 -0.029842     48.000000
  0.139263 -0.079579 -0.019895     24.000000
  0.159158 -0.099474 -0.019895     24.000000
  0.149210 -0.089526 -0.009947     48.000000
  0.139263 -0.079579  0.000000     24.000000
  0.159158 -0.099474  0.000000     12.000000
  0.159158 -0.079579  0.000000      6.000000
 
 TETIRR: Found    570 inequivalent tetrahedra from    24576


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




 Dimension of arrays:
   k-points           NKPTS =    145   k-points in BZ     NKDIM =    145   number of bands    NBANDS=     15
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5670
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   36
   support grid    NGXF=    36 NGYF=   36 NGZF=   36
   ions per type =               1   1
 NGX,Y,Z   is equivalent  to a cutoff of  10.48, 10.48, 10.48 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.47, 13.47, 13.47 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    25 NGY =   25 NGZ =   25
 SYSTEM =  unknown system                          
 POSCAR =  Ac Ag                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = med       normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   8.26  8.26  8.26*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  543.3 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   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 =      0    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    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=  -0.451E-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 = 227.03107.87
  Ionic Valenz
   ZVAL   =  11.00 11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      22.0000    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 =    -5;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    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 =  0.17E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.00       209.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.158947  2.190091 18.274762  1.343157
  Thomas-Fermi vector in A             =   2.295544
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    write LOCPOT, Hartree potential only
   LELF   =      T    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    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

 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      520.00
  volume of cell :       62.01
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.141538000  3.141538000    -0.159157712  0.159157712  0.159157712
     3.141538000  0.000000000  3.141538000     0.159157712 -0.159157712  0.159157712
     3.141538000  3.141538000  0.000000000     0.159157712  0.159157712 -0.159157712

  length of vectors
     4.442805646  4.442805646  4.442805646     0.275669243  0.275669243  0.275669243


 
 k-points in units of 2pi/SCALE and weight: KPOINTS                                 
   0.00000000  0.00000000  0.00000000       0.000
  -0.00994736  0.00994736  0.00994736       0.002
  -0.01989471  0.01989471  0.01989471       0.002
  -0.02984207  0.02984207  0.02984207       0.002
  -0.03978943  0.03978943  0.03978943       0.002
  -0.04973678  0.04973678  0.04973678       0.002
  -0.05968414  0.05968414  0.05968414       0.002
  -0.06963150  0.06963150  0.06963150       0.002
  -0.07957886  0.07957886  0.07957886       0.001
   0.00000000  0.00000000  0.01989471       0.001
  -0.00994736  0.00994736  0.02984207       0.006
  -0.01989471  0.01989471  0.03978943       0.006
  -0.02984207  0.02984207  0.04973678       0.006
  -0.03978943  0.03978943  0.05968414       0.006
  -0.04973678  0.04973678  0.06963150       0.006
  -0.05968414  0.05968414  0.07957886       0.006
  -0.06963150  0.06963150  0.08952621       0.006
   0.07957886 -0.07957886 -0.05968414       0.006
   0.06963150 -0.06963150 -0.04973678       0.006
   0.05968414 -0.05968414 -0.03978943       0.006
   0.04973678 -0.04973678 -0.02984207       0.006
   0.03978943 -0.03978943 -0.01989471       0.006
   0.02984207 -0.02984207 -0.00994736       0.006
   0.01989471 -0.01989471  0.00000000       0.003
   0.00000000  0.00000000  0.03978943       0.001
  -0.00994736  0.00994736  0.04973678       0.006
  -0.01989471  0.01989471  0.05968414       0.006
  -0.02984207  0.02984207  0.06963150       0.006
  -0.03978943  0.03978943  0.07957886       0.006
  -0.04973678  0.04973678  0.08952621       0.006
  -0.05968414  0.05968414  0.09947357       0.006
   0.08952621 -0.08952621 -0.04973678       0.006
   0.07957886 -0.07957886 -0.03978943       0.006
   0.06963150 -0.06963150 -0.02984207       0.006
   0.05968414 -0.05968414 -0.01989471       0.006
   0.04973678 -0.04973678 -0.00994736       0.006
   0.03978943 -0.03978943  0.00000000       0.003
   0.00000000  0.00000000  0.05968414       0.001
  -0.00994736  0.00994736  0.06963150       0.006
  -0.01989471  0.01989471  0.07957886       0.006
  -0.02984207  0.02984207  0.08952621       0.006
  -0.03978943  0.03978943  0.09947357       0.006
  -0.04973678  0.04973678  0.10942093       0.006
   0.09947357 -0.09947357 -0.03978943       0.006
   0.08952621 -0.08952621 -0.02984207       0.006
   0.07957886 -0.07957886 -0.01989471       0.006
   0.06963150 -0.06963150 -0.00994736       0.006
   0.05968414 -0.05968414  0.00000000       0.003
   0.00000000  0.00000000  0.07957886       0.001
  -0.00994736  0.00994736  0.08952621       0.006
  -0.01989471  0.01989471  0.09947357       0.006
  -0.02984207  0.02984207  0.10942093       0.006
  -0.03978943  0.03978943  0.11936828       0.006
   0.10942093 -0.10942093 -0.02984207       0.006
   0.09947357 -0.09947357 -0.01989471       0.006
   0.08952621 -0.08952621 -0.00994736       0.006
   0.07957886 -0.07957886  0.00000000       0.003
   0.00000000  0.00000000  0.09947357       0.001
  -0.00994736  0.00994736  0.10942093       0.006
  -0.01989471  0.01989471  0.11936828       0.006
  -0.02984207  0.02984207  0.12931564       0.006
   0.11936828 -0.11936828 -0.01989471       0.006
   0.10942093 -0.10942093 -0.00994736       0.006
   0.09947357 -0.09947357  0.00000000       0.003
   0.00000000  0.00000000  0.11936828       0.001
  -0.00994736  0.00994736  0.12931564       0.006
  -0.01989471  0.01989471  0.13926300       0.006
   0.12931564 -0.12931564 -0.00994736       0.006
   0.11936828 -0.11936828  0.00000000       0.003
   0.00000000  0.00000000  0.13926300       0.001
  -0.00994736  0.00994736  0.14921035       0.006
   0.13926300 -0.13926300  0.00000000       0.003
   0.00000000  0.00000000  0.15915771       0.001
   0.00000000  0.01989471  0.03978943       0.006
  -0.00994736  0.02984207  0.04973678       0.012
  -0.01989471  0.03978943  0.05968414       0.012
  -0.02984207  0.04973678  0.06963150       0.012
  -0.03978943  0.05968414  0.07957886       0.012
  -0.04973678  0.06963150  0.08952621       0.012
   0.09947357 -0.07957886 -0.05968414       0.006
   0.00000000  0.01989471  0.05968414       0.006
  -0.00994736  0.02984207  0.06963150       0.012
  -0.01989471  0.03978943  0.07957886       0.012
  -0.02984207  0.04973678  0.08952621       0.012
  -0.03978943  0.05968414  0.09947357       0.012
   0.10942093 -0.08952621 -0.04973678       0.012
   0.09947357 -0.07957886 -0.03978943       0.012
   0.08952621 -0.06963150 -0.02984207       0.012
   0.07957886 -0.05968414 -0.01989471       0.012
   0.06963150 -0.04973678 -0.00994736       0.012
   0.05968414 -0.03978943  0.00000000       0.006
   0.00000000  0.01989471  0.07957886       0.006
  -0.00994736  0.02984207  0.08952621       0.012
  -0.01989471  0.03978943  0.09947357       0.012
  -0.02984207  0.04973678  0.10942093       0.012
   0.11936828 -0.09947357 -0.03978943       0.012
   0.10942093 -0.08952621 -0.02984207       0.012
   0.09947357 -0.07957886 -0.01989471       0.012
   0.08952621 -0.06963150 -0.00994736       0.012
   0.07957886 -0.05968414  0.00000000       0.006
   0.00000000  0.01989471  0.09947357       0.006
  -0.00994736  0.02984207  0.10942093       0.012
  -0.01989471  0.03978943  0.11936828       0.012
   0.12931564 -0.10942093 -0.02984207       0.012
   0.11936828 -0.09947357 -0.01989471       0.012
   0.10942093 -0.08952621 -0.00994736       0.012
   0.09947357 -0.07957886  0.00000000       0.006
   0.00000000  0.01989471  0.11936828       0.006
  -0.00994736  0.02984207  0.12931564       0.012
   0.13926300 -0.11936828 -0.01989471       0.012
   0.12931564 -0.10942093 -0.00994736       0.012
   0.11936828 -0.09947357  0.00000000       0.006
   0.00000000  0.01989471  0.13926300       0.006
   0.14921035 -0.12931564 -0.00994736       0.012
   0.13926300 -0.11936828  0.00000000       0.006
   0.15915771 -0.13926300  0.00000000       0.003
   0.00000000  0.03978943  0.07957886       0.006
  -0.00994736  0.04973678  0.08952621       0.012
  -0.01989471  0.05968414  0.09947357       0.012
   0.12931564 -0.08952621 -0.04973678       0.012
   0.11936828 -0.07957886 -0.03978943       0.006
   0.00000000  0.03978943  0.09947357       0.006
  -0.00994736  0.04973678  0.10942093       0.012
   0.13926300 -0.09947357 -0.03978943       0.012
   0.12931564 -0.08952621 -0.02984207       0.012
   0.11936828 -0.07957886 -0.01989471       0.012
   0.10942093 -0.06963150 -0.00994736       0.012
   0.09947357 -0.05968414  0.00000000       0.006
   0.00000000  0.03978943  0.11936828       0.006
   0.14921035 -0.10942093 -0.02984207       0.012
   0.13926300 -0.09947357 -0.01989471       0.012
   0.12931564 -0.08952621 -0.00994736       0.012
   0.11936828 -0.07957886  0.00000000       0.006
   0.15915771 -0.11936828 -0.01989471       0.006
   0.14921035 -0.10942093 -0.00994736       0.012
   0.13926300 -0.09947357  0.00000000       0.006
   0.15915771 -0.11936828  0.00000000       0.003
   0.15915771 -0.09947357 -0.03978943       0.006
   0.14921035 -0.08952621 -0.02984207       0.012
   0.13926300 -0.07957886 -0.01989471       0.006
   0.15915771 -0.09947357 -0.01989471       0.006
   0.14921035 -0.08952621 -0.00994736       0.012
   0.13926300 -0.07957886  0.00000000       0.006
   0.15915771 -0.09947357  0.00000000       0.003
   0.15915771 -0.07957886  0.00000000       0.001
 
 k-points in reciprocal lattice and weights: KPOINTS                                 
   0.00000000  0.00000000  0.00000000       0.000
   0.06250000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.002
   0.18750000  0.00000000  0.00000000       0.002
   0.25000000  0.00000000  0.00000000       0.002
   0.31250000  0.00000000  0.00000000       0.002
   0.37500000  0.00000000  0.00000000       0.002
   0.43750000  0.00000000  0.00000000       0.002
   0.50000000  0.00000000  0.00000000       0.001
   0.06250000  0.06250000  0.00000000       0.001
   0.12500000  0.06250000  0.00000000       0.006
   0.18750000  0.06250000  0.00000000       0.006
   0.25000000  0.06250000  0.00000000       0.006
   0.31250000  0.06250000  0.00000000       0.006
   0.37500000  0.06250000  0.00000000       0.006
   0.43750000  0.06250000  0.00000000       0.006
   0.50000000  0.06250000  0.00000000       0.006
  -0.43750000  0.06250000  0.00000000       0.006
  -0.37500000  0.06250000  0.00000000       0.006
  -0.31250000  0.06250000  0.00000000       0.006
  -0.25000000  0.06250000  0.00000000       0.006
  -0.18750000  0.06250000  0.00000000       0.006
  -0.12500000  0.06250000  0.00000000       0.006
  -0.06250000  0.06250000  0.00000000       0.003
   0.12500000  0.12500000  0.00000000       0.001
   0.18750000  0.12500000  0.00000000       0.006
   0.25000000  0.12500000  0.00000000       0.006
   0.31250000  0.12500000  0.00000000       0.006
   0.37500000  0.12500000  0.00000000       0.006
   0.43750000  0.12500000  0.00000000       0.006
   0.50000000  0.12500000  0.00000000       0.006
  -0.43750000  0.12500000  0.00000000       0.006
  -0.37500000  0.12500000  0.00000000       0.006
  -0.31250000  0.12500000  0.00000000       0.006
  -0.25000000  0.12500000  0.00000000       0.006
  -0.18750000  0.12500000  0.00000000       0.006
  -0.12500000  0.12500000  0.00000000       0.003
   0.18750000  0.18750000  0.00000000       0.001
   0.25000000  0.18750000  0.00000000       0.006
   0.31250000  0.18750000  0.00000000       0.006
   0.37500000  0.18750000  0.00000000       0.006
   0.43750000  0.18750000  0.00000000       0.006
   0.50000000  0.18750000  0.00000000       0.006
  -0.43750000  0.18750000  0.00000000       0.006
  -0.37500000  0.18750000  0.00000000       0.006
  -0.31250000  0.18750000  0.00000000       0.006
  -0.25000000  0.18750000  0.00000000       0.006
  -0.18750000  0.18750000  0.00000000       0.003
   0.25000000  0.25000000  0.00000000       0.001
   0.31250000  0.25000000  0.00000000       0.006
   0.37500000  0.25000000  0.00000000       0.006
   0.43750000  0.25000000  0.00000000       0.006
   0.50000000  0.25000000  0.00000000       0.006
  -0.43750000  0.25000000  0.00000000       0.006
  -0.37500000  0.25000000  0.00000000       0.006
  -0.31250000  0.25000000  0.00000000       0.006
  -0.25000000  0.25000000  0.00000000       0.003
   0.31250000  0.31250000  0.00000000       0.001
   0.37500000  0.31250000  0.00000000       0.006
   0.43750000  0.31250000  0.00000000       0.006
   0.50000000  0.31250000  0.00000000       0.006
  -0.43750000  0.31250000  0.00000000       0.006
  -0.37500000  0.31250000  0.00000000       0.006
  -0.31250000  0.31250000  0.00000000       0.003
   0.37500000  0.37500000  0.00000000       0.001
   0.43750000  0.37500000  0.00000000       0.006
   0.50000000  0.37500000  0.00000000       0.006
  -0.43750000  0.37500000  0.00000000       0.006
  -0.37500000  0.37500000  0.00000000       0.003
   0.43750000  0.43750000  0.00000000       0.001
   0.50000000  0.43750000  0.00000000       0.006
  -0.43750000  0.43750000  0.00000000       0.003
   0.50000000  0.50000000  0.00000000       0.001
   0.18750000  0.12500000  0.06250000       0.006
   0.25000000  0.12500000  0.06250000       0.012
   0.31250000  0.12500000  0.06250000       0.012
   0.37500000  0.12500000  0.06250000       0.012
   0.43750000  0.12500000  0.06250000       0.012
   0.50000000  0.12500000  0.06250000       0.012
  -0.43750000  0.12500000  0.06250000       0.006
   0.25000000  0.18750000  0.06250000       0.006
   0.31250000  0.18750000  0.06250000       0.012
   0.37500000  0.18750000  0.06250000       0.012
   0.43750000  0.18750000  0.06250000       0.012
   0.50000000  0.18750000  0.06250000       0.012
  -0.43750000  0.18750000  0.06250000       0.012
  -0.37500000  0.18750000  0.06250000       0.012
  -0.31250000  0.18750000  0.06250000       0.012
  -0.25000000  0.18750000  0.06250000       0.012
  -0.18750000  0.18750000  0.06250000       0.012
  -0.12500000  0.18750000  0.06250000       0.006
   0.31250000  0.25000000  0.06250000       0.006
   0.37500000  0.25000000  0.06250000       0.012
   0.43750000  0.25000000  0.06250000       0.012
   0.50000000  0.25000000  0.06250000       0.012
  -0.43750000  0.25000000  0.06250000       0.012
  -0.37500000  0.25000000  0.06250000       0.012
  -0.31250000  0.25000000  0.06250000       0.012
  -0.25000000  0.25000000  0.06250000       0.012
  -0.18750000  0.25000000  0.06250000       0.006
   0.37500000  0.31250000  0.06250000       0.006
   0.43750000  0.31250000  0.06250000       0.012
   0.50000000  0.31250000  0.06250000       0.012
  -0.43750000  0.31250000  0.06250000       0.012
  -0.37500000  0.31250000  0.06250000       0.012
  -0.31250000  0.31250000  0.06250000       0.012
  -0.25000000  0.31250000  0.06250000       0.006
   0.43750000  0.37500000  0.06250000       0.006
   0.50000000  0.37500000  0.06250000       0.012
  -0.43750000  0.37500000  0.06250000       0.012
  -0.37500000  0.37500000  0.06250000       0.012
  -0.31250000  0.37500000  0.06250000       0.006
   0.50000000  0.43750000  0.06250000       0.006
  -0.43750000  0.43750000  0.06250000       0.012
  -0.37500000  0.43750000  0.06250000       0.006
  -0.43750000  0.50000000  0.06250000       0.003
   0.37500000  0.25000000  0.12500000       0.006
   0.43750000  0.25000000  0.12500000       0.012
   0.50000000  0.25000000  0.12500000       0.012
  -0.43750000  0.25000000  0.12500000       0.012
  -0.37500000  0.25000000  0.12500000       0.006
   0.43750000  0.31250000  0.12500000       0.006
   0.50000000  0.31250000  0.12500000       0.012
  -0.43750000  0.31250000  0.12500000       0.012
  -0.37500000  0.31250000  0.12500000       0.012
  -0.31250000  0.31250000  0.12500000       0.012
  -0.25000000  0.31250000  0.12500000       0.012
  -0.18750000  0.31250000  0.12500000       0.006
   0.50000000  0.37500000  0.12500000       0.006
  -0.43750000  0.37500000  0.12500000       0.012
  -0.37500000  0.37500000  0.12500000       0.012
  -0.31250000  0.37500000  0.12500000       0.012
  -0.25000000  0.37500000  0.12500000       0.006
  -0.43750000  0.43750000  0.12500000       0.006
  -0.37500000  0.43750000  0.12500000       0.012
  -0.31250000  0.43750000  0.12500000       0.006
  -0.37500000  0.50000000  0.12500000       0.003
  -0.43750000  0.37500000  0.18750000       0.006
  -0.37500000  0.37500000  0.18750000       0.012
  -0.31250000  0.37500000  0.18750000       0.006
  -0.37500000  0.43750000  0.18750000       0.006
  -0.31250000  0.43750000  0.18750000       0.012
  -0.25000000  0.43750000  0.18750000       0.006
  -0.31250000  0.50000000  0.18750000       0.003
  -0.25000000  0.50000000  0.25000000       0.001
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000038  0.50000038  0.50000038
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   3.14154042  3.14154042  3.14154042
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1687
 k-point  2 :   0.0625 0.0000 0.0000  plane waves:    1663
 k-point  3 :   0.1250 0.0000 0.0000  plane waves:    1684
 k-point  4 :   0.1875 0.0000 0.0000  plane waves:    1666
 k-point  5 :   0.2500 0.0000 0.0000  plane waves:    1657
 k-point  6 :   0.3125 0.0000 0.0000  plane waves:    1652
 k-point  7 :   0.3750 0.0000 0.0000  plane waves:    1667
 k-point  8 :   0.4375 0.0000 0.0000  plane waves:    1679
 k-point  9 :   0.5000 0.0000 0.0000  plane waves:    1676
 k-point 10 :   0.0625 0.0625 0.0000  plane waves:    1671
 k-point 11 :   0.1250 0.0625 0.0000  plane waves:    1686
 k-point 12 :   0.1875 0.0625 0.0000  plane waves:    1670
 k-point 13 :   0.2500 0.0625 0.0000  plane waves:    1662
 k-point 14 :   0.3125 0.0625 0.0000  plane waves:    1663
 k-point 15 :   0.3750 0.0625 0.0000  plane waves:    1660
 k-point 16 :   0.4375 0.0625 0.0000  plane waves:    1665
 k-point 17 :   0.5000 0.0625 0.0000  plane waves:    1680
 k-point 18 :  -0.4375 0.0625 0.0000  plane waves:    1678
 k-point 19 :  -0.3750 0.0625 0.0000  plane waves:    1667
 k-point 20 :  -0.3125 0.0625 0.0000  plane waves:    1664
 k-point 21 :  -0.2500 0.0625 0.0000  plane waves:    1664
 k-point 22 :  -0.1875 0.0625 0.0000  plane waves:    1673
 k-point 23 :  -0.1250 0.0625 0.0000  plane waves:    1688
 k-point 24 :  -0.0625 0.0625 0.0000  plane waves:    1681
 k-point 25 :   0.1250 0.1250 0.0000  plane waves:    1683
 k-point 26 :   0.1875 0.1250 0.0000  plane waves:    1674
 k-point 27 :   0.2500 0.1250 0.0000  plane waves:    1670
 k-point 28 :   0.3125 0.1250 0.0000  plane waves:    1669
 k-point 29 :   0.3750 0.1250 0.0000  plane waves:    1671
 k-point 30 :   0.4375 0.1250 0.0000  plane waves:    1668
 k-point 31 :   0.5000 0.1250 0.0000  plane waves:    1673
 k-point 32 :  -0.4375 0.1250 0.0000  plane waves:    1675
 k-point 33 :  -0.3750 0.1250 0.0000  plane waves:    1668
 k-point 34 :  -0.3125 0.1250 0.0000  plane waves:    1660
 k-point 35 :  -0.2500 0.1250 0.0000  plane waves:    1663
 k-point 36 :  -0.1875 0.1250 0.0000  plane waves:    1669
 k-point 37 :  -0.1250 0.1250 0.0000  plane waves:    1683
 k-point 38 :   0.1875 0.1875 0.0000  plane waves:    1672
 k-point 39 :   0.2500 0.1875 0.0000  plane waves:    1672
 k-point 40 :   0.3125 0.1875 0.0000  plane waves:    1668
 k-point 41 :   0.3750 0.1875 0.0000  plane waves:    1664
 k-point 42 :   0.4375 0.1875 0.0000  plane waves:    1666
 k-point 43 :   0.5000 0.1875 0.0000  plane waves:    1677
 k-point 44 :  -0.4375 0.1875 0.0000  plane waves:    1683
 k-point 45 :  -0.3750 0.1875 0.0000  plane waves:    1671
 k-point 46 :  -0.3125 0.1875 0.0000  plane waves:    1665
 k-point 47 :  -0.2500 0.1875 0.0000  plane waves:    1666
 k-point 48 :  -0.1875 0.1875 0.0000  plane waves:    1664
 k-point 49 :   0.2500 0.2500 0.0000  plane waves:    1700
 k-point 50 :   0.3125 0.2500 0.0000  plane waves:    1679
 k-point 51 :   0.3750 0.2500 0.0000  plane waves:    1670
 k-point 52 :   0.4375 0.2500 0.0000  plane waves:    1668
 k-point 53 :   0.5000 0.2500 0.0000  plane waves:    1667
 k-point 54 :  -0.4375 0.2500 0.0000  plane waves:    1678
 k-point 55 :  -0.3750 0.2500 0.0000  plane waves:    1664
 k-point 56 :  -0.3125 0.2500 0.0000  plane waves:    1666
 k-point 57 :  -0.2500 0.2500 0.0000  plane waves:    1658
 k-point 58 :   0.3125 0.3125 0.0000  plane waves:    1676
 k-point 59 :   0.3750 0.3125 0.0000  plane waves:    1671
 k-point 60 :   0.4375 0.3125 0.0000  plane waves:    1667
 k-point 61 :   0.5000 0.3125 0.0000  plane waves:    1676
 k-point 62 :  -0.4375 0.3125 0.0000  plane waves:    1672
 k-point 63 :  -0.3750 0.3125 0.0000  plane waves:    1672
 k-point 64 :  -0.3125 0.3125 0.0000  plane waves:    1676
 k-point 65 :   0.3750 0.3750 0.0000  plane waves:    1672
 k-point 66 :   0.4375 0.3750 0.0000  plane waves:    1669
 k-point 67 :   0.5000 0.3750 0.0000  plane waves:    1671
 k-point 68 :  -0.4375 0.3750 0.0000  plane waves:    1674
 k-point 69 :  -0.3750 0.3750 0.0000  plane waves:    1666
 k-point 70 :   0.4375 0.4375 0.0000  plane waves:    1668
 k-point 71 :   0.5000 0.4375 0.0000  plane waves:    1677
 k-point 72 :  -0.4375 0.4375 0.0000  plane waves:    1676
 k-point 73 :   0.5000 0.5000 0.0000  plane waves:    1660
 k-point 74 :   0.1875 0.1250 0.0625  plane waves:    1677
 k-point 75 :   0.2500 0.1250 0.0625  plane waves:    1670
 k-point 76 :   0.3125 0.1250 0.0625  plane waves:    1666
 k-point 77 :   0.3750 0.1250 0.0625  plane waves:    1669
 k-point 78 :   0.4375 0.1250 0.0625  plane waves:    1668
 k-point 79 :   0.5000 0.1250 0.0625  plane waves:    1668
 k-point 80 :  -0.4375 0.1250 0.0625  plane waves:    1674
 k-point 81 :   0.2500 0.1875 0.0625  plane waves:    1674
 k-point 82 :   0.3125 0.1875 0.0625  plane waves:    1666
 k-point 83 :   0.3750 0.1875 0.0625  plane waves:    1665
 k-point 84 :   0.4375 0.1875 0.0625  plane waves:    1668
 k-point 85 :   0.5000 0.1875 0.0625  plane waves:    1660
 k-point 86 :  -0.4375 0.1875 0.0625  plane waves:    1674
 k-point 87 :  -0.3750 0.1875 0.0625  plane waves:    1673
 k-point 88 :  -0.3125 0.1875 0.0625  plane waves:    1668
 k-point 89 :  -0.2500 0.1875 0.0625  plane waves:    1668
 k-point 90 :  -0.1875 0.1875 0.0625  plane waves:    1669
 k-point 91 :  -0.1250 0.1875 0.0625  plane waves:    1669
 k-point 92 :   0.3125 0.2500 0.0625  plane waves:    1670
 k-point 93 :   0.3750 0.2500 0.0625  plane waves:    1671
 k-point 94 :   0.4375 0.2500 0.0625  plane waves:    1669
 k-point 95 :   0.5000 0.2500 0.0625  plane waves:    1663
 k-point 96 :  -0.4375 0.2500 0.0625  plane waves:    1670
 k-point 97 :  -0.3750 0.2500 0.0625  plane waves:    1675
 k-point 98 :  -0.3125 0.2500 0.0625  plane waves:    1672
 k-point 99 :  -0.2500 0.2500 0.0625  plane waves:    1665
 k-point ** :  -0.1875 0.2500 0.0625  plane waves:    1675
 k-point ** :   0.3750 0.3125 0.0625  plane waves:    1675
 k-point ** :   0.4375 0.3125 0.0625  plane waves:    1670
 k-point ** :   0.5000 0.3125 0.0625  plane waves:    1670
 k-point ** :  -0.4375 0.3125 0.0625  plane waves:    1668
 k-point ** :  -0.3750 0.3125 0.0625  plane waves:    1673
 k-point ** :  -0.3125 0.3125 0.0625  plane waves:    1670
 k-point ** :  -0.2500 0.3125 0.0625  plane waves:    1669
 k-point ** :   0.4375 0.3750 0.0625  plane waves:    1674
 k-point ** :   0.5000 0.3750 0.0625  plane waves:    1673
 k-point ** :  -0.4375 0.3750 0.0625  plane waves:    1675
 k-point ** :  -0.3750 0.3750 0.0625  plane waves:    1663
 k-point ** :  -0.3125 0.3750 0.0625  plane waves:    1676
 k-point ** :   0.5000 0.4375 0.0625  plane waves:    1672
 k-point ** :  -0.4375 0.4375 0.0625  plane waves:    1670
 k-point ** :  -0.3750 0.4375 0.0625  plane waves:    1670
 k-point ** :  -0.4375 0.5000 0.0625  plane waves:    1678
 k-point ** :   0.3750 0.2500 0.1250  plane waves:    1668
 k-point ** :   0.4375 0.2500 0.1250  plane waves:    1671
 k-point ** :   0.5000 0.2500 0.1250  plane waves:    1663
 k-point ** :  -0.4375 0.2500 0.1250  plane waves:    1666
 k-point ** :  -0.3750 0.2500 0.1250  plane waves:    1676
 k-point ** :   0.4375 0.3125 0.1250  plane waves:    1675
 k-point ** :   0.5000 0.3125 0.1250  plane waves:    1669
 k-point ** :  -0.4375 0.3125 0.1250  plane waves:    1669
 k-point ** :  -0.3750 0.3125 0.1250  plane waves:    1670
 k-point ** :  -0.3125 0.3125 0.1250  plane waves:    1669
 k-point ** :  -0.2500 0.3125 0.1250  plane waves:    1665
 k-point ** :  -0.1875 0.3125 0.1250  plane waves:    1667
 k-point ** :   0.5000 0.3750 0.1250  plane waves:    1662
 k-point ** :  -0.4375 0.3750 0.1250  plane waves:    1666
 k-point ** :  -0.3750 0.3750 0.1250  plane waves:    1671
 k-point ** :  -0.3125 0.3750 0.1250  plane waves:    1670
 k-point ** :  -0.2500 0.3750 0.1250  plane waves:    1665
 k-point ** :  -0.4375 0.4375 0.1250  plane waves:    1668
 k-point ** :  -0.3750 0.4375 0.1250  plane waves:    1666
 k-point ** :  -0.3125 0.4375 0.1250  plane waves:    1668
 k-point ** :  -0.3750 0.5000 0.1250  plane waves:    1670
 k-point ** :  -0.4375 0.3750 0.1875  plane waves:    1674
 k-point ** :  -0.3750 0.3750 0.1875  plane waves:    1672
 k-point ** :  -0.3125 0.3750 0.1875  plane waves:    1668
 k-point ** :  -0.3750 0.4375 0.1875  plane waves:    1665
 k-point ** :  -0.3125 0.4375 0.1875  plane waves:    1665
 k-point ** :  -0.2500 0.4375 0.1875  plane waves:    1666
 k-point ** :  -0.3125 0.5000 0.1875  plane waves:    1664
 k-point ** :  -0.2500 0.5000 0.2500  plane waves:    1648

 maximum number of plane-waves:      1700
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8

 WARNING: aliasing errors must be expected set NGX to  34 to avoid them
 WARNING: aliasing errors must be expected set NGY to  34 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  34 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 total amount of memory used by VASP on root node   220867. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :     126262. kBytes
   grid      :       3607. kBytes
   one-center:         98. kBytes
   wavefun   :      60900. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 36   NGY  = 36   NGZ  = 36)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      22.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5281 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.448
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time   25.23: real time   25.36
 BZINTS: Fermi energy: 17.811865; 22.000000 electrons
         Band energy: 123.316197;  BLOECHL correction: -0.227614
       DOS:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   25.33: real time   25.46

 eigenvalue-minimisations  :  4350
 total energy-change (2. order) : 0.2045673E+03  (-0.9612202E+03)
 number of electron      22.0000000 magnetization 
 augmentation part       22.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -387.89534663
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.95124211
  PAW double counting   =      1356.25396710    -1245.44542295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       123.31619668
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =       204.56731744 eV

  energy without entropy =      204.56731744  energy(sigma->0) =      204.56731744


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




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


     EDDAV:  cpu time   27.77: real time   27.89
 BZINTS: Fermi energy:  7.956943; 22.000000 electrons
         Band energy: -68.180795;  BLOECHL correction: -0.131660
       DOS:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.81: real time   27.93

 eigenvalue-minimisations  :  4988
 total energy-change (2. order) :-0.1914970E+03  (-0.1884670E+03)
 number of electron      22.0000000 magnetization 
 augmentation part       22.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -387.89534663
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.95124211
  PAW double counting   =      1356.25396710    -1245.44542295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -68.18079456
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        13.07032620 eV

  energy without entropy =       13.07032620  energy(sigma->0) =       13.07032620


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




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


     EDDAV:  cpu time   33.12: real time   33.33
 BZINTS: Fermi energy:  5.991108; 22.000000 electrons
         Band energy: -87.809112;  BLOECHL correction: -0.013760
       DOS:  cpu time    0.03: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   33.15: real time   33.36

 eigenvalue-minimisations  :  6317
 total energy-change (2. order) :-0.1962832E+02  (-0.1945829E+02)
 number of electron      22.0000000 magnetization 
 augmentation part       22.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -387.89534663
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.95124211
  PAW double counting   =      1356.25396710    -1245.44542295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -87.80911229
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.55799153 eV

  energy without entropy =       -6.55799153  energy(sigma->0) =       -6.55799153


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




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


     EDDAV:  cpu time   41.40: real time   41.48
 BZINTS: Fermi energy:  5.930570; 22.000000 electrons
         Band energy: -88.758363;  BLOECHL correction: -0.010689
       DOS:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   41.44: real time   41.52

 eigenvalue-minimisations  :  8111
 total energy-change (2. order) :-0.9492506E+00  (-0.9474587E+00)
 number of electron      22.0000000 magnetization 
 augmentation part       22.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -387.89534663
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.95124211
  PAW double counting   =      1356.25396710    -1245.44542295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -88.75836294
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -7.50724218 eV

  energy without entropy =       -7.50724218  energy(sigma->0) =       -7.50724218


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




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


     EDDAV:  cpu time   33.09: real time   33.16
 BZINTS: Fermi energy:  5.929665; 22.000000 electrons
         Band energy: -88.768234;  BLOECHL correction: -0.010632
       DOS:  cpu time    0.04: real time    0.04
    CHARGE:  cpu time    2.75: real time    2.76
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   35.88: real time   35.96

 eigenvalue-minimisations  :  6142
 total energy-change (2. order) :-0.9871052E-02  (-0.9890900E-02)
 number of electron      22.0000103 magnetization 
 augmentation part        2.8569154 magnetization 

 Broyden mixing:
  rms(total) = 0.52065E+00    rms(broyden)= 0.52065E+00
  rms(prec ) = 0.14204E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -387.89534663
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.95124211
  PAW double counting   =      1356.25396710    -1245.44542295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -88.76823399
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -7.51711324 eV

  energy without entropy =       -7.51711324  energy(sigma->0) =       -7.51711324


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.24: real time    7.25
  RMM-DIIS:  cpu time   22.90: real time   22.94
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.830392; 22.000000 electrons
         Band energy:-104.734222;  BLOECHL correction: -0.008407
       DOS:  cpu time    0.03: real time    0.03
    CHARGE:  cpu time    2.76: real time    2.77
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   33.13: real time   33.19

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) : 0.4849068E+00  (-0.4085779E+00)
 number of electron      22.0000111 magnetization 
 augmentation part        3.2515014 magnetization 

 Broyden mixing:
  rms(total) = 0.11939E+00    rms(broyden)= 0.11938E+00
  rms(prec ) = 0.28383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9453
  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -368.90879698
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.45018483
  PAW double counting   =      1342.60544384    -1233.83361138
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -104.73422247
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -7.03220647 eV

  energy without entropy =       -7.03220647  energy(sigma->0) =       -7.03220647


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.23: real time    7.24
  RMM-DIIS:  cpu time   25.98: real time   26.03
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.854769; 22.000000 electrons
         Band energy:-101.803300;  BLOECHL correction: -0.008694
       DOS:  cpu time    0.04: real time    0.04
    CHARGE:  cpu time    2.76: real time    2.77
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   36.21: real time   36.28

 eigenvalue-minimisations  :  5196
 total energy-change (2. order) : 0.5037567E-01  (-0.1325350E-01)
 number of electron      22.0000110 magnetization 
 augmentation part        3.1930366 magnetization 

 Broyden mixing:
  rms(total) = 0.70580E-01    rms(broyden)= 0.70580E-01
  rms(prec ) = 0.15437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6083
  0.8698  2.3467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -370.41271143
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.36473737
  PAW double counting   =      1359.26119154    -1251.95143887
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -101.80330001
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.98183080 eV

  energy without entropy =       -6.98183080  energy(sigma->0) =       -6.98183080


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.27: real time    7.28
  RMM-DIIS:  cpu time   25.94: real time   25.99
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.876254; 22.000000 electrons
         Band energy:-100.493571;  BLOECHL correction: -0.009046
       DOS:  cpu time    0.04: real time    0.04
    CHARGE:  cpu time    2.76: real time    2.76
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   36.20: real time   36.27

 eigenvalue-minimisations  :  5106
 total energy-change (2. order) : 0.5607411E-02  (-0.7490097E-02)
 number of electron      22.0000109 magnetization 
 augmentation part        3.1450677 magnetization 

 Broyden mixing:
  rms(total) = 0.35288E-01    rms(broyden)= 0.35288E-01
  rms(prec ) = 0.10142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4579
  2.4754  0.9491  0.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -369.33612946
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.32476937
  PAW double counting   =      1383.57408627    -1278.68500505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -100.49357112
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.97622339 eV

  energy without entropy =       -6.97622339  energy(sigma->0) =       -6.97622339


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




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


    POTLOK:  cpu time    0.05: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.28: real time    7.29
  RMM-DIIS:  cpu time   27.10: real time   27.15
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.869488; 22.000000 electrons
         Band energy:-101.683288;  BLOECHL correction: -0.008735
       DOS:  cpu time    0.03: real time    0.04
    CHARGE:  cpu time    2.76: real time    2.76
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   37.37: real time   37.44

 eigenvalue-minimisations  :  5365
 total energy-change (2. order) : 0.4922695E-02  (-0.2361863E-02)
 number of electron      22.0000110 magnetization 
 augmentation part        3.1670135 magnetization 

 Broyden mixing:
  rms(total) = 0.62776E-02    rms(broyden)= 0.62771E-02
  rms(prec ) = 0.14415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3429
  2.3011  1.2108  0.9299  0.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -368.29583016
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.36136872
  PAW double counting   =      1380.92015527    -1275.84013468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -101.68328775
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.97130069 eV

  energy without entropy =       -6.97130069  energy(sigma->0) =       -6.97130069


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.27: real time    7.28
  RMM-DIIS:  cpu time   30.21: real time   30.27
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.870688; 22.000000 electrons
         Band energy:-101.644107;  BLOECHL correction: -0.008729
       DOS:  cpu time    0.04: real time    0.04
    CHARGE:  cpu time    2.76: real time    2.77
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   40.48: real time   40.56

 eigenvalue-minimisations  :  6069
 total energy-change (2. order) :-0.2647192E-03  (-0.3230073E-03)
 number of electron      22.0000110 magnetization 
 augmentation part        3.1701307 magnetization 

 Broyden mixing:
  rms(total) = 0.54612E-02    rms(broyden)= 0.54611E-02
  rms(prec ) = 0.18266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5827
  2.4816  2.4816  0.9811  0.9811  0.9883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -368.50258427
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.36801625
  PAW double counting   =      1381.34460682    -1276.09063033
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -101.64410672
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.97156541 eV

  energy without entropy =       -6.97156541  energy(sigma->0) =       -6.97156541


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    7.27: real time    7.28
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 11
  RMM-DIIS:  cpu time   24.96: real time   25.01
    ORTHCH:  cpu time    0.13: real time    0.13
 BZINTS: Fermi energy:  5.871768; 22.000000 electrons
         Band energy:-101.539209;  BLOECHL correction: -0.008788
       DOS:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   32.46: real time   32.52

 eigenvalue-minimisations  :  4882
 total energy-change (2. order) : 0.8422731E-04  (-0.8003831E-04)
 number of electron      22.0000110 magnetization 
 augmentation part        3.1701307 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17669171
  Ewald energy   TEWEN  =     -1573.63498421
  -1/2 Hartree   DENC   =      -368.47154243
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.36458040
  PAW double counting   =      1382.57016184    -1277.45547661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -101.53920893
  atomic energy  EATOM  =      1849.74745785
  ---------------------------------------------------
  free energy    TOTEN  =        -6.97148118 eV

  energy without entropy =       -6.97148118  energy(sigma->0) =       -6.97148118


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




 average (electrostatic) potential at core
  the test charge radii are     1.1898  1.1249
  (the norm of the test charge is              1.0000)
       1 -72.3026       2 -40.2825
 
 
 
 E-fermi :   5.8718     XC(G=0): -10.1099     alpha+bet :-11.1547


 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7065      2.00000
      2      -9.4240      2.00000
      3      -9.4240      2.00000
      4      -9.4240      2.00000
      5      -0.2471      2.00000
      6      -0.2471      2.00000
      7      -0.0410      2.00000
      8      -0.0410      2.00000
      9      -0.0410      2.00000
     10       0.0456      2.00000
     11       7.6960      0.00000
     12       7.6961      0.00000
     13       7.6961      0.00000
     14       8.5948      0.00000
     15       8.7139      0.00000

 k-point   2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7055      2.00000
      2      -9.4508      2.00000
      3      -9.4295      2.00000
      4      -9.4295      2.00000
      5      -0.2270      2.00000
      6      -0.2270      2.00000
      7      -0.0356      2.00000
      8      -0.0313      2.00000
      9      -0.0313      2.00000
     10       0.1311      2.00000
     11       7.4228      0.00000
     12       7.6699      0.00000
     13       7.6702      0.00000
     14       8.5318      0.00000
     15       8.6450      0.00000

 k-point   3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7027      2.00000
      2      -9.5255      2.00000
      3      -9.4452      2.00000
      4      -9.4452      2.00000
      5      -0.1691      2.00000
      6      -0.1691      2.00000
      7      -0.0194      2.00000
      8      -0.0037      2.00000
      9      -0.0037      2.00000
     10       0.3796      2.00000
     11       6.9128      0.00000
     12       7.5019      0.00000
     13       7.5020      0.00000
     14       8.3203      0.00000
     15       8.3504      0.00000

 k-point   4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6985      2.00000
      2      -9.6335      2.00000
      3      -9.4683      2.00000
      4      -9.4683      2.00000
      5      -0.0805      2.00000
      6      -0.0805      2.00000
      7       0.0076      2.00000
      8       0.0382      2.00000
      9       0.0382      2.00000
     10       0.7674      2.00000
     11       6.3556     -0.03137
     12       7.1263      0.00000
     13       7.1263      0.00000
     14       8.3497      0.00000
     15       8.3510      0.00000

 k-point   5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6936      2.00000
      2      -9.7556      2.00000
      3      -9.4954      2.00000
      4      -9.4954      2.00000
      5       0.0269      2.00000
      6       0.0269      2.00000
      7       0.0446      2.00000
      8       0.0888      2.00000
      9       0.0888      2.00000
     10       1.2582      2.00000
     11       5.8031      1.38871
     12       6.6911      0.00000
     13       6.6911      0.00000
     14       8.4744      0.00000
     15       8.5342      0.00000

 k-point   6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6886      2.00000
      2      -9.8726      2.00000
      3      -9.5221      2.00000
      4      -9.5221      2.00000
      5       0.0877      2.00000
      6       0.1278      2.00000
      7       0.1278      2.00000
      8       0.1513      2.00000
      9       0.1513      2.00000
     10       1.8044      2.00000
     11       5.2853      2.00000
     12       6.2944      0.00000
     13       6.2944      0.00000
     14       8.5140      0.00000
     15       8.8059      0.00000

 k-point   7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6844      2.00000
      2      -9.9681      2.00000
      3      -9.5445      2.00000
      4      -9.5445      2.00000
      5       0.1297      2.00000
      6       0.1779      2.00000
      7       0.1779      2.00000
      8       0.2447      2.00000
      9       0.2447      2.00000
     10       2.3457      2.00000
     11       4.8256      2.00000
     12       5.9815     -0.17431
     13       5.9815     -0.02386
     14       8.6456      0.00000
     15       9.1360      0.00000

 k-point   8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6815      2.00000
      2     -10.0303      2.00000
      3      -9.5594      2.00000
      4      -9.5594      2.00000
      5       0.1610      2.00000
      6       0.2076      2.00000
      7       0.2076      2.00000
      8       0.3136      2.00000
      9       0.3136      2.00000
     10       2.7963      2.00000
     11       4.4581      2.00000
     12       5.7811      2.10623
     13       5.7812      1.81690
     14       8.8606      0.00000
     15       9.4955      0.00000

 k-point   9 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6805      2.00000
      2     -10.0518      2.00000
      3      -9.5646      2.00000
      4      -9.5646      2.00000
      5       0.1727      2.00000
      6       0.2180      2.00000
      7       0.2180      2.00000
      8       0.3386      2.00000
      9       0.3386      2.00000
     10       2.9957      2.00000
     11       4.2935      2.00000
     12       5.7121      2.00000
     13       5.7121      2.00000
     14       8.9988      0.00000
     15       9.7674      0.00000

 k-point  10 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.7052      2.00000
      2      -9.4570      2.00000
      3      -9.4325      2.00000
      4      -9.4325      2.00000
      5      -0.2415      2.00000
      6      -0.2088      2.00000
      7      -0.0513      2.00000
      8      -0.0196      2.00000
      9      -0.0196      2.00000
     10       0.1679      2.00000
     11       7.4810      0.00000
     12       7.5997      0.00000
     13       7.5998      0.00000
     14       8.0878      0.00000
     15       8.8511      0.00000

 k-point  11 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.7030      2.00000
      2      -9.5131      2.00000
      3      -9.4457      2.00000
      4      -9.4449      2.00000
      5      -0.2163      2.00000
      6      -0.1608      2.00000
      7      -0.0529      2.00000
      8       0.0072      2.00000
      9       0.0094      2.00000
     10       0.3757      2.00000
     11       7.0810      0.00000
     12       7.4473      0.00000
     13       7.4845      0.00000
     14       7.8149      0.00000
     15       8.8269      0.00000

 k-point  12 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6993      2.00000
      2      -9.6070      2.00000
      3      -9.4671      2.00000
      4      -9.4658      2.00000
      5      -0.1547      2.00000
      6      -0.0779      2.00000
      7      -0.0368      2.00000
      8       0.0444      2.00000
      9       0.0516      2.00000
     10       0.7230      2.00000
     11       6.5219      0.00000
     12       7.0252      0.00000
     13       7.2515      0.00000
     14       7.9348      0.00000
     15       8.7459      0.00000

 k-point  13 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6946      2.00000
      2      -9.7208      2.00000
      3      -9.4931      2.00000
      4      -9.4924      2.00000
      5      -0.0642      2.00000
      6      -0.0092      2.00000
      7       0.0326      2.00000
      8       0.0886      2.00000
      9       0.1009      2.00000
     10       1.1784      2.00000
     11       5.9370      0.78893
     12       6.6246      0.00000
     13       6.9070      0.00000
     14       8.1300      0.00000
     15       8.7314      0.00000

 k-point  14 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6897      2.00000
      2      -9.8359      2.00000
      3      -9.5208      2.00000
      4      -9.5198      2.00000
      5       0.0354      2.00000
      6       0.0436      2.00000
      7       0.1323      2.00000
      8       0.1450      2.00000
      9       0.1500      2.00000
     10       1.7026      2.00000
     11       5.3817      2.01486
     12       6.2815      0.00000
     13       6.5315      0.00000
     14       8.3435      0.00000
     15       8.7519      0.00000

 k-point  15 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6852      2.00000
      2      -9.9355      2.00000
      3      -9.5464      2.00000
      4      -9.5432      2.00000
      5       0.0859      2.00000
      6       0.1529      2.00000
      7       0.1723      2.00000
      8       0.1926      2.00000
      9       0.2400      2.00000
     10       2.2452      2.00000
     11       4.8824      2.00000
     12       6.0178     -0.02012
     13       6.1932      0.00000
     14       8.5313      0.00000
     15       8.9770      0.00000

 k-point  16 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6819      2.00000
      2     -10.0066      2.00000
      3      -9.5657      2.00000
      4      -9.5597      2.00000
      5       0.1339      2.00000
      6       0.1983      2.00000
      7       0.2133      2.00000
      8       0.2553      2.00000
      9       0.3019      2.00000
     10       2.7406      2.00000
     11       4.4589      2.00000
     12       5.8519      0.99982
     13       5.9356      0.10165
     14       8.7368      0.00000
     15       9.3135      0.00000

 k-point  17 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6803      2.00000
      2     -10.0406      2.00000
      3      -9.5757      2.00000
      4      -9.5671      2.00000
      5       0.1664      2.00000
      6       0.2085      2.00000
      7       0.2224      2.00000
      8       0.3169      2.00000
      9       0.3188      2.00000
     10       3.0682      2.00000
     11       4.1809      2.00000
     12       5.7883      2.17018
     13       5.7919      1.84541
     14       8.9533      0.00000
     15       9.6298      0.00000

 k-point  18 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6807      2.00000
      2     -10.0336      2.00000
      3      -9.5752      2.00000
      4      -9.5643      2.00000
      5       0.1655      2.00000
      6       0.2103      2.00000
      7       0.2110      2.00000
      8       0.2829      2.00000
      9       0.3384      2.00000
     10       2.9973      2.00000
     11       4.2473      2.00000
     12       5.7700      2.33063
     13       5.8354      1.29985
     14       8.9485      0.00000
     15       9.4286      0.00000

 k-point  19 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6829      2.00000
      2      -9.9866      2.00000
      3      -9.5641      2.00000
      4      -9.5517      2.00000
      5       0.1334      2.00000
      6       0.1800      2.00000
      7       0.1950      2.00000
      8       0.2167      2.00000
      9       0.3086      2.00000
     10       2.5933      2.00000
     11       4.5979      2.00000
     12       5.8868      0.37677
     13       5.9750     -0.04400
     14       8.7749      0.00000
     15       9.0196      0.00000

 k-point  20 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6866      2.00000
      2      -9.9049      2.00000
      3      -9.5440      2.00000
      4      -9.5312      2.00000
      5       0.0832      2.00000
      6       0.1075      2.00000
      7       0.1365      2.00000
      8       0.1833      2.00000
      9       0.2354      2.00000
     10       2.0687      2.00000
     11       5.0592      2.00000
     12       6.1320      0.00000
     13       6.1973      0.00000
     14       8.6587      0.00000
     15       8.6622      0.00000

 k-point  21 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6913      2.00000
      2      -9.7987      2.00000
      3      -9.5177      2.00000
      4      -9.5055      2.00000
      5      -0.0107      2.00000
      6       0.0468      2.00000
      7       0.0864      2.00000
      8       0.1335      2.00000
      9       0.1429      2.00000
     10       1.5195      2.00000
     11       5.5851      2.08816
     12       6.4794      0.00000
     13       6.4889      0.00000
     14       8.3487      0.00000
     15       8.6490      0.00000

 k-point  22 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.6962      2.00000
      2      -9.6823      2.00000
      3      -9.4890      2.00000
      4      -9.4787      2.00000
      5      -0.1085      2.00000
      6       0.0066      2.00000
      7       0.0164      2.00000
      8       0.0419      2.00000
      9       0.0941      2.00000
     10       1.0073      2.00000
     11       6.1524     -0.05068
     12       6.7897      0.00000
     13       6.9346      0.00000
     14       8.1000      0.00000
     15       8.6913      0.00000

 k-point  23 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.7007      2.00000
      2      -9.5736      2.00000
      3      -9.4621      2.00000
      4      -9.4547      2.00000
      5      -0.1824      2.00000
      6      -0.0889      2.00000
      7      -0.0209      2.00000
      8       0.0010      2.00000
      9       0.0442      2.00000
     10       0.5803      2.00000
     11       6.7227      0.00000
     12       7.0951      0.00000
     13       7.4375      0.00000
     14       7.9178      0.00000
     15       8.7494      0.00000

 k-point  24 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1     -29.7039      2.00000
      2      -9.4913      2.00000
      3      -9.4411      2.00000
      4      -9.4374      2.00000
      5      -0.2218      2.00000
      6      -0.1740      2.00000
      7      -0.0347      2.00000
      8      -0.0242      2.00000
      9       0.0003      2.00000
     10       0.2770      2.00000
     11       7.1926      0.00000
     12       7.3994      0.00000
     13       7.7399      0.00000
     14       8.0283      0.00000
     15       8.6697      0.00000

 k-point  25 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.7015      2.00000
      2      -9.5438      2.00000
      3      -9.4562      2.00000
      4      -9.4562      2.00000
      5      -0.2255      2.00000
      6      -0.1465      2.00000
      7      -0.0805      2.00000
      8       0.0384      2.00000
      9       0.0384      2.00000
     10       0.5561      2.00000
     11       7.0655      0.00000
     12       7.1145      0.00000
     13       7.4413      0.00000
     14       7.4413      0.00000
     15       9.2179      0.00000

 k-point  26 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6985      2.00000
      2      -9.6136      2.00000
      3      -9.4753      2.00000
      4      -9.4751      2.00000
      5      -0.1964      2.00000
      6      -0.0948      2.00000
      7      -0.0882      2.00000
      8       0.0776      2.00000
      9       0.0794      2.00000
     10       0.8680      2.00000
     11       6.4892     -0.07935
     12       6.8226      0.00000
     13       7.3318      0.00000
     14       7.5514      0.00000
     15       9.1929      0.00000

 k-point  27 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6943      2.00000
      2      -9.7070      2.00000
      3      -9.5018      2.00000
      4      -9.4991      2.00000
      5      -0.1327      2.00000
      6      -0.0773      2.00000
      7      -0.0045      2.00000
      8       0.1204      2.00000
      9       0.1261      2.00000
     10       1.2748      2.00000
     11       5.8996      0.97071
     12       6.5128      0.00000
     13       7.1167      0.00000
     14       7.7668      0.00000
     15       9.1503      0.00000

 k-point  28 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6897      2.00000
      2      -9.8070      2.00000
      3      -9.5327      2.00000
      4      -9.5247      2.00000
      5      -0.0448      2.00000
      6      -0.0423      2.00000
      7       0.0994      2.00000
      8       0.1617      2.00000
      9       0.1716      2.00000
     10       1.7460      2.00000
     11       5.3493      2.03944
     12       6.2548      0.00000
     13       6.8182      0.00000
     14       8.0154      0.00000
     15       9.1225      0.00000

 k-point  29 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6853      2.00000
      2      -9.8985      2.00000
      3      -9.5634      2.00000
      4      -9.5478      2.00000
      5       0.0041      2.00000
      6       0.0637      2.00000
      7       0.1892      2.00000
      8       0.1975      2.00000
      9       0.2088      2.00000
     10       2.2467      2.00000
     11       4.8540      2.00000
     12       6.0717      0.00000
     13       6.4994      0.00000
     14       8.2694      0.00000
     15       9.2024      0.00000

 k-point  30 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6818      2.00000
      2      -9.9689      2.00000
      3      -9.5892      2.00000
      4      -9.5652      2.00000
      5       0.0625      2.00000
      6       0.1706      2.00000
      7       0.2118      2.00000
      8       0.2322      2.00000
      9       0.2515      2.00000
     10       2.7395      2.00000
     11       4.4145      2.00000
     12       5.9702     -0.01891
     13       6.2166      0.00000
     14       8.5133      0.00000
     15       9.4252      0.00000

 k-point  31 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6797      2.00000
      2     -10.0093      2.00000
      3      -9.6062      2.00000
      4      -9.5742      2.00000
      5       0.1201      2.00000
      6       0.2096      2.00000
      7       0.2344      2.00000
      8       0.2632      2.00000
      9       0.2650      2.00000
     10       3.1832      2.00000
     11       4.0291      2.00000
     12       5.9333     -0.06064
     13       6.0096     -0.06529
     14       8.7822      0.00000
     15       9.5847      0.00000

 k-point  32 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6794      2.00000
      2     -10.0149      2.00000
      3      -9.6119      2.00000
      4      -9.5736      2.00000
      5       0.1623      2.00000
      6       0.1864      2.00000
      7       0.2219      2.00000
      8       0.2316      2.00000
      9       0.3234      2.00000
     10       3.3558      2.00000
     11       3.8850      2.00000
     12       5.9059      0.16832
     13       5.9328     -0.00183
     14       9.0569      0.00000
     15       9.4013      0.00000

 k-point  33 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6809      2.00000
      2      -9.9854      2.00000
      3      -9.6052      2.00000
      4      -9.5636      2.00000
      5       0.1300      2.00000
      6       0.1550      2.00000
      7       0.1918      2.00000
      8       0.2095      2.00000
      9       0.3382      2.00000
     10       2.9813      2.00000
     11       4.2472      2.00000
     12       5.9223      0.00722
     13       5.9624     -0.00696
     14       8.9500      0.00000
     15       9.0665      0.00000

 k-point  34 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6840      2.00000
      2      -9.9244      2.00000
      3      -9.5868      2.00000
      4      -9.5455      2.00000
      5       0.0449      2.00000
      6       0.1029      2.00000
      7       0.1501      2.00000
      8       0.2091      2.00000
      9       0.3047      2.00000
     10       2.4671      2.00000
     11       4.7302      2.00000
     12       6.0379      0.00000
     13       6.0637      0.00000
     14       8.5789      0.00000
     15       9.0304      0.00000

 k-point  35 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6882      2.00000
      2      -9.8400      2.00000
      3      -9.5591      2.00000
      4      -9.5219      2.00000
      5      -0.0470      2.00000
      6       0.0539      2.00000
      7       0.1032      2.00000
      8       0.1891      2.00000
      9       0.2291      2.00000
     10       1.9190      2.00000
     11       5.2738      2.00000
     12       6.1659      0.00000
     13       6.3225      0.00000
     14       8.2664      0.00000
     15       9.0624      0.00000

 k-point  36 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6928      2.00000
      2      -9.7438      2.00000
      3      -9.5256      2.00000
      4      -9.4964      2.00000
      5      -0.1237      2.00000
      6       0.0145      2.00000
      7       0.0586      2.00000
      8       0.1263      2.00000
      9       0.1503      2.00000
     10       1.3919      2.00000
     11       5.8680      1.31702
     12       6.3358      0.00000
     13       6.6794      0.00000
     14       8.0247      0.00000
     15       9.0778      0.00000

 k-point  37 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6972      2.00000
      2      -9.6501      2.00000
      3      -9.4913      2.00000
      4      -9.4727      2.00000
      5      -0.1710      2.00000
      6      -0.0110      2.00000
      7       0.0144      2.00000
      8       0.0228      2.00000
      9       0.0994      2.00000
     10       0.9322      2.00000
     11       6.4810     -0.17481
     12       6.5392      0.00000
     13       7.0965      0.00000
     14       7.8729      0.00000
     15       8.8505      0.00000

 k-point  38 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6961      2.00000
      2      -9.6562      2.00000
      3      -9.4910      2.00000
      4      -9.4910      2.00000
      5      -0.2014      2.00000
      6      -0.1241      2.00000
      7      -0.0854      2.00000
      8       0.1175      2.00000
      9       0.1175      2.00000
     10       1.1388      2.00000
     11       6.0982      0.19342
     12       6.7708      0.00000
     13       7.3586      0.00000
     14       7.3586      0.00000
     15       9.6892      0.00000

 k-point  39 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6927      2.00000
      2      -9.7233      2.00000
      3      -9.5146      2.00000
      4      -9.5124      2.00000
      5      -0.1701      2.00000
      6      -0.1362      2.00000
      7      -0.0354      2.00000
      8       0.1589      2.00000
      9       0.1602      2.00000
     10       1.4836      2.00000
     11       5.6668      1.82303
     12       6.5304      0.00000
     13       7.2957      0.00000
     14       7.4848      0.00000
     15       9.5763      0.00000

 k-point  40 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6886      2.00000
      2      -9.7994      2.00000
      3      -9.5465      2.00000
      4      -9.5359      2.00000
      5      -0.1230      2.00000
      6      -0.1065      2.00000
      7       0.0429      2.00000
      8       0.1967      2.00000
      9       0.2011      2.00000
     10       1.8675      2.00000
     11       5.2602      2.00120
     12       6.2787      0.00000
     13       7.1223      0.00000
     14       7.7423      0.00000
     15       9.5606      0.00000

 k-point  41 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6845      2.00000
      2      -9.8714      2.00000
      3      -9.5832      2.00000
      4      -9.5578      2.00000
      5      -0.0858      2.00000
      6      -0.0182      2.00000
      7       0.1226      2.00000
      8       0.2254      2.00000
      9       0.2337      2.00000
     10       2.2645      2.00000
     11       4.8899      2.00000
     12       6.1117      0.00000
     13       6.8705      0.00000
     14       8.0361      0.00000
     15       9.6049      0.00000

 k-point  42 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6811      2.00000
      2      -9.9291      2.00000
      3      -9.6187      2.00000
      4      -9.5749      2.00000
      5      -0.0293      2.00000
      6       0.0839      2.00000
      7       0.1755      2.00000
      8       0.2402      2.00000
      9       0.2529      2.00000
     10       2.6586      2.00000
     11       4.5510      2.00000
     12       6.0420      0.00000
     13       6.5986      0.00000
     14       8.3083      0.00000
     15       9.6774      0.00000

 k-point  43 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6788      2.00000
      2      -9.9655      2.00000
      3      -9.6471      2.00000
      4      -9.5848      2.00000
      5       0.0377      2.00000
      6       0.1844      2.00000
      7       0.1859      2.00000
      8       0.2378      2.00000
      9       0.2558      2.00000
     10       3.0481      2.00000
     11       4.2248      2.00000
     12       6.0263      0.00000
     13       6.3561      0.00000
     14       8.5391      0.00000
     15       9.7314      0.00000

 k-point  44 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6780      2.00000
      2      -9.9768      2.00000
      3      -9.6629      2.00000
      4      -9.5859      2.00000
      5       0.1006      2.00000
      6       0.1542      2.00000
      7       0.2155      2.00000
      8       0.2408      2.00000
      9       0.2729      2.00000
     10       3.4369      2.00000
     11       3.8840      2.00000
     12       5.9948      0.00000
     13       6.1779      0.00000
     14       8.8033      0.00000
     15       9.3859      0.00000

 k-point  45 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6789      2.00000
      2      -9.9628      2.00000
      3      -9.6629      2.00000
      4      -9.5783      2.00000
      5       0.0811      2.00000
      6       0.1581      2.00000
      7       0.1837      2.00000
      8       0.2124      2.00000
      9       0.3270      2.00000
     10       3.4286      2.00000
     11       3.9026      2.00000
     12       5.9339     -0.04770
     13       6.0879      0.00000
     14       8.9356      0.00000
     15       9.4142      0.00000

 k-point  46 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6812      2.00000
      2      -9.9265      2.00000
      3      -9.6457      2.00000
      4      -9.5629      2.00000
      5       0.0085      2.00000
      6       0.1227      2.00000
      7       0.1736      2.00000
      8       0.2033      2.00000
      9       0.3380      2.00000
     10       2.9467      2.00000
     11       4.3578      2.00000
     12       5.9002      0.12815
     13       6.0997      0.00000
     14       8.5768      0.00000
     15       9.4871      0.00000

 k-point  47 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6847      2.00000
      2      -9.8732      2.00000
      3      -9.6131      2.00000
      4      -9.5420      2.00000
      5      -0.0597      2.00000
      6       0.0760      2.00000
      7       0.1308      2.00000
      8       0.2104      2.00000
      9       0.3025      2.00000
     10       2.4084      2.00000
     11       4.8669      2.00000
     12       5.9384     -0.08535
     13       6.2150      0.00000
     14       8.2924      0.00000
     15       9.5163      0.00000

 k-point  48 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1     -29.6887      2.00000
      2      -9.8099      2.00000
      3      -9.5703      2.00000
      4      -9.5186      2.00000
      5      -0.1072      2.00000
      6       0.0381      2.00000
      7       0.0905      2.00000
      8       0.1916      2.00000
      9       0.2270      2.00000
     10       1.8734      2.00000
     11       5.4018      2.00000
     12       6.0646      0.00000
     13       6.4198      0.00000
     14       8.1010      0.00000
     15       9.4364      0.00000

 k-point  49 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6900      2.00000
      2      -9.7651      2.00000
      3      -9.5309      2.00000
      4      -9.5309      2.00000
      5      -0.1753      2.00000
      6      -0.1727      2.00000
      7      -0.0318      2.00000
      8       0.1979      2.00000
      9       0.1979      2.00000
     10       1.7381      2.00000
     11       5.4132      2.03792
     12       6.4848      0.00000
     13       7.4051      0.00000
     14       7.4051      0.00000
     15       9.8535      0.00000

 k-point  50 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6866      2.00000
      2      -9.8177      2.00000
      3      -9.5565      2.00000
      4      -9.5516      2.00000
      5      -0.1870      2.00000
      6      -0.1413      2.00000
      7       0.0060      2.00000
      8       0.2325      2.00000
      9       0.2335      2.00000
     10       1.9939      2.00000
     11       5.2171      2.00000
     12       6.3081      0.00000
     13       7.3996      0.00000
     14       7.5737      0.00000
     15       9.7726      0.00000

 k-point  51 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6831      2.00000
      2      -9.8673      2.00000
      3      -9.5933      2.00000
      4      -9.5715      2.00000
      5      -0.1691      2.00000
      6      -0.0799      2.00000
      7       0.0591      2.00000
      8       0.2576      2.00000
      9       0.2615      2.00000
     10       2.2340      2.00000
     11       5.0699      2.00000
     12       6.1358      0.00000
     13       7.2668      0.00000
     14       7.8657      0.00000
     15       9.8713      0.00000

 k-point  52 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6800      2.00000
      2      -9.9045      2.00000
      3      -9.6375      2.00000
      4      -9.5874      2.00000
      5      -0.1239      2.00000
      6       0.0044      2.00000
      7       0.1016      2.00000
      8       0.2688      2.00000
      9       0.2774      2.00000
     10       2.4711      2.00000
     11       4.9181      2.00000
     12       6.0600      0.00000
     13       7.0474      0.00000
     14       8.1504      0.00000
     15       9.9854      0.00000

 k-point  53 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6777      2.00000
      2      -9.9247      2.00000
      3      -9.6818      2.00000
      4      -9.5972      2.00000
      5      -0.0583      2.00000
      6       0.1012      2.00000
      7       0.1140      2.00000
      8       0.2631      2.00000
      9       0.2787      2.00000
     10       2.7311      2.00000
     11       4.7233      2.00000
     12       6.0580      0.00000
     13       6.7977      0.00000
     14       8.3140      0.00000
     15       9.7769      0.00000

 k-point  54 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6767      2.00000
      2      -9.9282      2.00000
      3      -9.7161      2.00000
      4      -9.5993      2.00000
      5       0.0150      2.00000
      6       0.0962      2.00000
      7       0.1974      2.00000
      8       0.2398      2.00000
      9       0.2652      2.00000
     10       3.0262      2.00000
     11       4.4771      2.00000
     12       6.0224      0.00000
     13       6.5610      0.00000
     14       8.4184      0.00000
     15       9.3686      0.00000

 k-point  55 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6770      2.00000
      2      -9.9209      2.00000
      3      -9.7288      2.00000
      4      -9.5935      2.00000
      5       0.0363      2.00000
      6       0.1070      2.00000
      7       0.2023      2.00000
      8       0.2388      2.00000
      9       0.2785      2.00000
     10       3.3214      2.00000
     11       4.1899      2.00000
     12       5.9138      0.01727
     13       6.3669      0.00000
     14       8.6649      0.00000
     15       8.9838      0.00000

 k-point  56 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6786      2.00000
      2      -9.9100      2.00000
      3      -9.7117      2.00000
      4      -9.5806      2.00000
      5      -0.0072      2.00000
      6       0.1547      2.00000
      7       0.1662      2.00000
      8       0.2041      2.00000
      9       0.3289      2.00000
     10       3.3509      2.00000
     11       4.1049      2.00000
     12       5.8237      2.04599
     13       6.2365      0.00000
     14       8.6609      0.00000
     15       9.0952      0.00000

 k-point  57 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.6813      2.00000
      2      -9.8958      2.00000
      3      -9.6687      2.00000
      4      -9.5626      2.00000
      5      -0.0443      2.00000
      6       0.1119      2.00000
      7       0.1662      2.00000
      8       0.2020      2.00000
      9       0.3380      2.00000
     10       2.9296      2.00000
     11       4.4340      2.00000
     12       5.8268      1.85414
     13       6.1842      0.00000
     14       8.4259      0.00000
     15       9.6333      0.00000

 k-point  58 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6840      2.00000
      2      -9.8513      2.00000
      3      -9.5695      2.00000
      4      -9.5695      2.00000
      5      -0.2262      2.00000
      6      -0.1438      2.00000
      7       0.0000      2.00000
      8       0.2640      2.00000
      9       0.2641      2.00000
     10       2.0875      2.00000
     11       5.2622      2.00000
     12       6.2640      0.00000
     13       7.5886      0.00000
     14       7.5886      0.00000
     15       9.8767      0.00000

 k-point  59 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6812      2.00000
      2      -9.8846      2.00000
      3      -9.5948      2.00000
      4      -9.5868      2.00000
      5      -0.2337      2.00000
      6      -0.1144      2.00000
      7       0.0172      2.00000
      8       0.2868      2.00000
      9       0.2879      2.00000
     10       2.1606      2.00000
     11       5.3606      2.00019
     12       6.1426      0.00000
     13       7.6294      0.00000
     14       7.7942      0.00000
     15       9.9068      0.00000

 k-point  60 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6786      2.00000
      2      -9.9061      2.00000
      3      -9.6354      2.00000
      4      -9.6008      2.00000
      5      -0.2080      2.00000
      6      -0.0571      2.00000
      7       0.0397      2.00000
      8       0.2969      2.00000
      9       0.3012      2.00000
     10       2.2560      2.00000
     11       5.4096      2.00093
     12       6.0536      0.00000
     13       7.5146      0.00000
     14       8.0509      0.00000
     15       9.9682      0.00000

 k-point  61 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6766      2.00000
      2      -9.9092      2.00000
      3      -9.6884      2.00000
      4      -9.6096      2.00000
      5      -0.1532      2.00000
      6       0.0218      2.00000
      7       0.0507      2.00000
      8       0.2916      2.00000
      9       0.3020      2.00000
     10       2.4136      2.00000
     11       5.3151      2.00000
     12       6.0667      0.00000
     13       7.2926      0.00000
     14       8.1524      0.00000
     15       9.7849      0.00000

 k-point  62 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6755      2.00000
      2      -9.8927      2.00000
      3      -9.7459      2.00000
      4      -9.6117      2.00000
      5      -0.0786      2.00000
      6       0.0448      2.00000
      7       0.1127      2.00000
      8       0.2708      2.00000
      9       0.2900      2.00000
     10       2.6484      2.00000
     11       5.1070      2.00000
     12       6.0554      0.00000
     13       7.0168      0.00000
     14       8.1196      0.00000
     15       9.4399      0.00000

 k-point  63 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6755      2.00000
      2      -9.8672      2.00000
      3      -9.7907      2.00000
      4      -9.6070      2.00000
      5      -0.0081      2.00000
      6       0.0411      2.00000
      7       0.2037      2.00000
      8       0.2373      2.00000
      9       0.2671      2.00000
     10       2.9480      2.00000
     11       4.7883      2.00000
     12       5.9381     -0.09497
     13       6.7265      0.00000
     14       8.2382      0.00000
     15       9.1035      0.00000

 k-point  64 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1     -29.6766      2.00000
      2      -9.8799      2.00000
      3      -9.7721      2.00000
      4      -9.5961      2.00000
      5      -0.0041      2.00000
      6       0.1013      2.00000
      7       0.1966      2.00000
      8       0.2369      2.00000
      9       0.2805      2.00000
     10       3.2634      2.00000
     11       4.3595      2.00000
     12       5.8333      1.79488
     13       6.4553      0.00000
     14       8.5911      0.00000
     15       8.8370      0.00000

 k-point  65 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.6791      2.00000
      2      -9.9082      2.00000
      3      -9.6014      2.00000
      4      -9.6014      2.00000
      5      -0.2692      2.00000
      6      -0.1190      2.00000
      7      -0.0009      2.00000
      8       0.3087      2.00000
      9       0.3087      2.00000
     10       2.0936      2.00000
     11       5.6647      2.14655
     12       6.1087      0.00000
     13       7.8736      0.00000
     14       7.8736      0.00000
     15       9.9179      0.00000

 k-point  66 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.6772      2.00000
      2      -9.9234      2.00000
      3      -9.6240      2.00000
      4      -9.6130      2.00000
      5      -0.2693      2.00000
      6      -0.0937      2.00000
      7      -0.0023      2.00000
      8       0.3195      2.00000
      9       0.3207      2.00000
     10       2.0824      2.00000
     11       5.8820      1.24896
     12       6.0428      0.00000
     13       7.9236      0.00000
     14       8.0534      0.00000
     15       9.9413      0.00000

 k-point  67 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.6757      2.00000
      2      -9.9219      2.00000
      3      -9.6658      2.00000
      4      -9.6200      2.00000
      5      -0.2340      2.00000
      6      -0.0417      2.00000
      7       0.0024      2.00000
      8       0.3168      2.00000
      9       0.3220      2.00000
     10       2.1598      2.00000
     11       5.8161      1.82224
     12       6.1272      0.00000
     13       7.7777      0.00000
     14       8.1050      0.00000
     15       9.8312      0.00000

 k-point  68 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.6749      2.00000
      2      -9.9006      2.00000
      3      -9.7229      2.00000
      4      -9.6213      2.00000
      5      -0.1692      2.00000
      6       0.0073      2.00000
      7       0.0313      2.00000
      8       0.3003      2.00000
      9       0.3122      2.00000
     10       2.3374      2.00000
     11       5.6245      2.00042
     12       6.1557      0.00000
     13       7.4898      0.00000
     14       7.9771      0.00000
     15       9.5638      0.00000

 k-point  69 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.6748      2.00000
      2      -9.8631      2.00000
      3      -9.7855      2.00000
      4      -9.6168      2.00000
      5      -0.0863      2.00000
      6       0.0149      2.00000
      7       0.1168      2.00000
      8       0.2722      2.00000
      9       0.2929      2.00000
     10       2.6073      2.00000
     11       5.3053      2.00000
     12       6.0402      0.00000
     13       7.1197      0.00000
     14       7.9818      0.00000
     15       9.2998      0.00000

 k-point  70 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1     -29.6760      2.00000
      2      -9.9383      2.00000
      3      -9.6222      2.00000
      4      -9.6222      2.00000
      5      -0.2978      2.00000
      6      -0.1023      2.00000
      7      -0.0237      2.00000
      8       0.3328      2.00000
      9       0.3328      2.00000
     10       1.9896      2.00000
     11       6.0168     -0.05568
     12       6.2133      0.00000
     13       8.1647      0.00000
     14       8.1647      0.00000
     15       9.9549      0.00000

 k-point  71 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1     -29.6751      2.00000
      2      -9.9400      2.00000
      3      -9.6399      2.00000
      4      -9.6270      2.00000
      5      -0.2885      2.00000
      6      -0.0825      2.00000
      7      -0.0274      2.00000
      8       0.3340      2.00000
      9       0.3354      2.00000
     10       1.9982      2.00000
     11       5.9690     -0.12862
     12       6.3565      0.00000
     13       8.1529      0.00000
     14       8.2037      0.00000
     15       9.9113      0.00000

 k-point  72 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1     -29.6747      2.00000
      2      -9.9253      2.00000
      3      -9.6771      2.00000
      4      -9.6267      2.00000
      5      -0.2431      2.00000
      6      -0.0363      2.00000
      7      -0.0166      2.00000
      8       0.3226      2.00000
      9       0.3282      2.00000
     10       2.1156      2.00000
     11       5.8715      1.12628
     12       6.3227      0.00000
     13       7.9009      0.00000
     14       8.0526      0.00000
     15       9.7403      0.00000

 k-point  73 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -29.6749      2.00000
      2      -9.9475      2.00000
      3      -9.6294      2.00000
      4      -9.6294      2.00000
      5      -0.3078      2.00000
      6      -0.0965      2.00000
      7      -0.0374      2.00000
      8       0.3402      2.00000
      9       0.3402      2.00000
     10       1.9429      2.00000
     11       5.9865      0.00000
     12       6.4636      0.00000
     13       8.2975      0.00000
     14       8.2975      0.00000
     15       9.9704      0.00000

 k-point  74 :       0.1875    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.7004      2.00000
      2      -9.5749      2.00000
      3      -9.4654      2.00000
      4      -9.4586      2.00000
      5      -0.2010      2.00000
      6      -0.0994      2.00000
      7      -0.0583      2.00000
      8       0.0310      2.00000
      9       0.0549      2.00000
     10       0.6399      2.00000
     11       6.8587      0.00000
     12       6.8749      0.00000
     13       7.4491      0.00000
     14       7.6777      0.00000
     15       8.8520      0.00000

 k-point  75 :       0.2500    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6964      2.00000
      2      -9.6658      2.00000
      3      -9.4929      2.00000
      4      -9.4798      2.00000
      5      -0.1562      2.00000
      6      -0.0455      2.00000
      7      -0.0018      2.00000
      8       0.0658      2.00000
      9       0.1058      2.00000
     10       1.0268      2.00000
     11       6.2466     -0.13029
     12       6.6044      0.00000
     13       7.1134      0.00000
     14       7.8352      0.00000
     15       8.9400      0.00000

 k-point  76 :       0.3125    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6918      2.00000
      2      -9.7698      2.00000
      3      -9.5236      2.00000
      4      -9.5055      2.00000
      5      -0.0802      2.00000
      6      -0.0142      2.00000
      7       0.1061      2.00000
      8       0.1108      2.00000
      9       0.1539      2.00000
     10       1.5023      2.00000
     11       5.6472      1.93778
     12       6.3478      0.00000
     13       6.7451      0.00000
     14       8.0588      0.00000
     15       9.0046      0.00000

 k-point  77 :       0.3750    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6871      2.00000
      2      -9.8702      2.00000
      3      -9.5533      2.00000
      4      -9.5314      2.00000
      5       0.0126      2.00000
      6       0.0359      2.00000
      7       0.1514      2.00000
      8       0.1919      2.00000
      9       0.2115      2.00000
     10       2.0276      2.00000
     11       5.0963      2.00000
     12       6.1279      0.00000
     13       6.4098      0.00000
     14       8.3192      0.00000
     15       8.9892      0.00000

 k-point  78 :       0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6832      2.00000
      2      -9.9528      2.00000
      3      -9.5778      2.00000
      4      -9.5533      2.00000
      5       0.0797      2.00000
      6       0.1251      2.00000
      7       0.1883      2.00000
      8       0.2146      2.00000
      9       0.2854      2.00000
     10       2.5560      2.00000
     11       4.6042      2.00000
     12       5.9721     -0.02260
     13       6.1424      0.00000
     14       8.5812      0.00000
     15       9.1046      0.00000

 k-point  79 :       0.5000    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6805      2.00000
      2     -10.0068      2.00000
      3      -9.5939      2.00000
      4      -9.5679      2.00000
      5       0.1328      2.00000
      6       0.1985      2.00000
      7       0.2143      2.00000
      8       0.2304      2.00000
      9       0.3173      2.00000
     10       3.0299      2.00000
     11       4.1804      2.00000
     12       5.8906      0.30901
     13       5.9665     -0.05077
     14       8.8291      0.00000
     15       9.3408      0.00000

 k-point  80 :      -0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1     -29.6796      2.00000
      2     -10.0255      2.00000
      3      -9.5995      2.00000
      4      -9.5731      2.00000
      5       0.1646      2.00000
      6       0.1907      2.00000
      7       0.2299      2.00000
      8       0.2641      2.00000
      9       0.3156      2.00000
     10       3.2885      2.00000
     11       3.9440      2.00000
     12       5.8734      0.67473
     13       5.8988      0.28279
     14       9.0047      0.00000
     15       9.3934      0.00000

 k-point  81 :       0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6952      2.00000
      2      -9.6805      2.00000
      3      -9.5010      2.00000
      4      -9.4924      2.00000
      5      -0.1752      2.00000
      6      -0.0995      2.00000
      7      -0.0358      2.00000
      8       0.1116      2.00000
      9       0.1288      2.00000
     10       1.2074      2.00000
     11       6.0169      0.48332
     12       6.5745      0.00000
     13       7.2499      0.00000
     14       7.5768      0.00000
     15       9.2854      0.00000

 k-point  82 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6911      2.00000
      2      -9.7620      2.00000
      3      -9.5330      2.00000
      4      -9.5157      2.00000
      5      -0.1271      2.00000
      6      -0.0871      2.00000
      7       0.0564      2.00000
      8       0.1499      2.00000
      9       0.1749      2.00000
     10       1.6201      2.00000
     11       5.5262      2.06276
     12       6.3169      0.00000
     13       7.0253      0.00000
     14       7.7739      0.00000
     15       9.3971      0.00000

 k-point  83 :       0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6867      2.00000
      2      -9.8445      2.00000
      3      -9.5673      2.00000
      4      -9.5406      2.00000
      5      -0.0591      2.00000
      6      -0.0454      2.00000
      7       0.1522      2.00000
      8       0.1879      2.00000
      9       0.2101      2.00000
     10       2.0748      2.00000
     11       5.0585      2.00000
     12       6.1245      0.00000
     13       6.7431      0.00000
     14       8.0378      0.00000
     15       9.4024      0.00000

 k-point  84 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6828      2.00000
      2      -9.9160      2.00000
      3      -9.5994      2.00000
      4      -9.5625      2.00000
      5      -0.0043      2.00000
      6       0.0441      2.00000
      7       0.2143      2.00000
      8       0.2270      2.00000
      9       0.2318      2.00000
     10       2.5410      2.00000
     11       4.6291      2.00000
     12       6.0194      0.00000
     13       6.4681      0.00000
     14       8.3209      0.00000
     15       9.4361      0.00000

 k-point  85 :       0.5000    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6800      2.00000
      2      -9.9669      2.00000
      3      -9.6246      2.00000
      4      -9.5778      2.00000
      5       0.0573      2.00000
      6       0.1354      2.00000
      7       0.2184      2.00000
      8       0.2448      2.00000
      9       0.2628      2.00000
     10       2.9941      2.00000
     11       4.2323      2.00000
     12       5.9894      0.00000
     13       6.2432      0.00000
     14       8.5890      0.00000
     15       9.5399      0.00000

 k-point  86 :      -0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6786      2.00000
      2      -9.9910      2.00000
      3      -9.6390      2.00000
      4      -9.5841      2.00000
      5       0.1175      2.00000
      6       0.1745      2.00000
      7       0.2094      2.00000
      8       0.2482      2.00000
      9       0.2769      2.00000
     10       3.4264      2.00000
     11       3.8439      2.00000
     12       5.9865      0.00000
     13       6.0980      0.00000
     14       8.8669      0.00000
     15       9.3092      0.00000

 k-point  87 :      -0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6789      2.00000
      2      -9.9856      2.00000
      3      -9.6403      2.00000
      4      -9.5807      2.00000
      5       0.1314      2.00000
      6       0.1513      2.00000
      7       0.1888      2.00000
      8       0.2379      2.00000
      9       0.3093      2.00000
     10       3.4279      2.00000
     11       3.8517      2.00000
     12       5.9669      0.00000
     13       6.0532      0.00000
     14       8.9840      0.00000
     15       9.2159      0.00000

 k-point  88 :      -0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6808      2.00000
      2      -9.9516      2.00000
      3      -9.6277      2.00000
      4      -9.5682      2.00000
      5       0.0624      2.00000
      6       0.1012      2.00000
      7       0.2030      2.00000
      8       0.2162      2.00000
      9       0.3171      2.00000
     10       2.9614      2.00000
     11       4.2915      2.00000
     12       5.9487     -0.01579
     13       6.1173      0.00000
     14       8.6598      0.00000
     15       9.3695      0.00000

 k-point  89 :      -0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6841      2.00000
      2      -9.8939      2.00000
      3      -9.6025      2.00000
      4      -9.5485      2.00000
      5      -0.0189      2.00000
      6       0.0436      2.00000
      7       0.1736      2.00000
      8       0.2147      2.00000
      9       0.2804      2.00000
     10       2.4503      2.00000
     11       4.7652      2.00000
     12       5.9845     -0.01091
     13       6.2817      0.00000
     14       8.3469      0.00000
     15       9.3594      0.00000

 k-point  90 :      -0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6882      2.00000
      2      -9.8201      2.00000
      3      -9.5679      2.00000
      4      -9.5247      2.00000
      5      -0.0916      2.00000
      6      -0.0031      2.00000
      7       0.1336      2.00000
      8       0.1963      2.00000
      9       0.2033      2.00000
     10       1.9294      2.00000
     11       5.2770      2.00000
     12       6.0967      0.00000
     13       6.5312      0.00000
     14       8.0819      0.00000
     15       9.3781      0.00000

 k-point  91 :      -0.1250    0.1875    0.0625
  band No.  band energies     occupation 
      1     -29.6926      2.00000
      2      -9.7404      2.00000
      3      -9.5291      2.00000
      4      -9.5004      2.00000
      5      -0.1400      2.00000
      6      -0.0336      2.00000
      7       0.0958      2.00000
      8       0.1018      2.00000
      9       0.1578      2.00000
     10       1.4417      2.00000
     11       5.8037      1.49614
     12       6.2876      0.00000
     13       6.8344      0.00000
     14       7.8963      0.00000
     15       9.1763      0.00000

 k-point  92 :       0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6893      2.00000
      2      -9.7809      2.00000
      3      -9.5418      2.00000
      4      -9.5325      2.00000
      5      -0.1482      2.00000
      6      -0.1458      2.00000
      7       0.0127      2.00000
      8       0.1939      2.00000
      9       0.2026      2.00000
     10       1.8042      2.00000
     11       5.3429      2.02059
     12       6.3471      0.00000
     13       7.2664      0.00000
     14       7.5806      0.00000
     15       9.5982      0.00000

 k-point  93 :       0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6855      2.00000
      2      -9.8402      2.00000
      3      -9.5766      2.00000
      4      -9.5555      2.00000
      5      -0.1332      2.00000
      6      -0.0970      2.00000
      7       0.0847      2.00000
      8       0.2267      2.00000
      9       0.2345      2.00000
     10       2.1360      2.00000
     11       5.0645      2.00000
     12       6.1495      0.00000
     13       7.1095      0.00000
     14       7.8269      0.00000
     15       9.7778      0.00000

 k-point  94 :       0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6819      2.00000
      2      -9.8912      2.00000
      3      -9.6163      2.00000
      4      -9.5764      2.00000
      5      -0.0934      2.00000
      6      -0.0249      2.00000
      7       0.1489      2.00000
      8       0.2475      2.00000
      9       0.2558      2.00000
     10       2.4626      2.00000
     11       4.8144      2.00000
     12       6.0348      0.00000
     13       6.8797      0.00000
     14       8.1264      0.00000
     15       9.7978      0.00000

 k-point  95 :       0.5000    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6791      2.00000
      2      -9.9273      2.00000
      3      -9.6547      2.00000
      4      -9.5914      2.00000
      5      -0.0341      2.00000
      6       0.0577      2.00000
      7       0.1849      2.00000
      8       0.2441      2.00000
      9       0.2713      2.00000
     10       2.7830      2.00000
     11       4.5669      2.00000
     12       6.0157      0.00000
     13       6.6379      0.00000
     14       8.3857      0.00000
     15       9.7912      0.00000

 k-point  96 :      -0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6774      2.00000
      2      -9.9453      2.00000
      3      -9.6841      2.00000
      4      -9.5983      2.00000
      5       0.0341      2.00000
      6       0.1134      2.00000
      7       0.2087      2.00000
      8       0.2215      2.00000
      9       0.2736      2.00000
     10       3.0998      2.00000
     11       4.3077      2.00000
     12       6.0220      0.00000
     13       6.4298      0.00000
     14       8.5597      0.00000
     15       9.4618      0.00000

 k-point  97 :      -0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6772      2.00000
      2      -9.9454      2.00000
      3      -9.6974      2.00000
      4      -9.5963      2.00000
      5       0.0734      2.00000
      6       0.1210      2.00000
      7       0.1782      2.00000
      8       0.2600      2.00000
      9       0.2677      2.00000
     10       3.3710      2.00000
     11       4.0625      2.00000
     12       5.9699     -0.01709
     13       6.2921      0.00000
     14       8.7559      0.00000
     15       9.1454      0.00000

 k-point  98 :      -0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6785      2.00000
      2      -9.9302      2.00000
      3      -9.6899      2.00000
      4      -9.5857      2.00000
      5       0.0259      2.00000
      6       0.1229      2.00000
      7       0.1727      2.00000
      8       0.2364      2.00000
      9       0.3109      2.00000
     10       3.3192      2.00000
     11       4.0909      2.00000
     12       5.8854      0.41929
     13       6.2355      0.00000
     14       8.7309      0.00000
     15       9.1788      0.00000

 k-point  99 :      -0.2500    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6810      2.00000
      2      -9.9030      2.00000
      3      -9.6613      2.00000
      4      -9.5684      2.00000
      5      -0.0314      2.00000
      6       0.0705      2.00000
      7       0.2019      2.00000
      8       0.2080      2.00000
      9       0.3170      2.00000
     10       2.9115      2.00000
     11       4.4338      2.00000
     12       5.8568      1.08578
     13       6.2583      0.00000
     14       8.4378      0.00000
     15       9.6787      0.00000

 k-point 100 :      -0.1875    0.2500    0.0625
  band No.  band energies     occupation 
      1     -29.6844      2.00000
      2      -9.8656      2.00000
      3      -9.6173      2.00000
      4      -9.5469      2.00000
      5      -0.0745      2.00000
      6       0.0260      2.00000
      7       0.1669      2.00000
      8       0.2153      2.00000
      9       0.2788      2.00000
     10       2.4165      2.00000
     11       4.8542      2.00000
     12       5.9263     -0.06501
     13       6.3599      0.00000
     14       8.2118      0.00000
     15       9.7602      0.00000

 k-point 101 :       0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6835      2.00000
      2      -9.8579      2.00000
      3      -9.5813      2.00000
      4      -9.5728      2.00000
      5      -0.1966      2.00000
      6      -0.1169      2.00000
      7       0.0354      2.00000
      8       0.2616      2.00000
      9       0.2617      2.00000
     10       2.1621      2.00000
     11       5.1734      2.00000
     12       6.1724      0.00000
     13       7.4322      0.00000
     14       7.7262      0.00000
     15       9.8446      0.00000

 k-point 102 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6805      2.00000
      2      -9.8900      2.00000
      3      -9.6184      2.00000
      4      -9.5927      2.00000
      5      -0.1754      2.00000
      6      -0.0710      2.00000
      7       0.0773      2.00000
      8       0.2747      2.00000
      9       0.2845      2.00000
     10       2.3209      2.00000
     11       5.1595      2.00000
     12       6.0406      0.00000
     13       7.3076      0.00000
     14       8.0042      0.00000
     15       9.9670      0.00000

 k-point 103 :       0.5000    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6780      2.00000
      2      -9.9069      2.00000
      3      -9.6660      2.00000
      4      -9.6066      2.00000
      5      -0.1266      2.00000
      6      -0.0081      2.00000
      7       0.1093      2.00000
      8       0.2698      2.00000
      9       0.2976      2.00000
     10       2.5037      2.00000
     11       5.0830      2.00000
     12       6.0067      0.00000
     13       7.0768      0.00000
     14       8.2532      0.00000
     15       9.8274      0.00000

 k-point 104 :      -0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6763      2.00000
      2      -9.9066      2.00000
      3      -9.7154      2.00000
      4      -9.6133      2.00000
      5      -0.0584      2.00000
      6       0.0455      2.00000
      7       0.1383      2.00000
      8       0.2467      2.00000
      9       0.2984      2.00000
     10       2.7331      2.00000
     11       4.9128      2.00000
     12       6.0282      0.00000
     13       6.8115      0.00000
     14       8.3435      0.00000
     15       9.5575      0.00000

 k-point 105 :      -0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6758      2.00000
      2      -9.8951      2.00000
      3      -9.7529      2.00000
      4      -9.6118      2.00000
      5       0.0087      2.00000
      6       0.0564      2.00000
      7       0.2003      2.00000
      8       0.2083      2.00000
      9       0.2866      2.00000
     10       3.0016      2.00000
     11       4.6645      2.00000
     12       5.9736     -0.01541
     13       6.5902      0.00000
     14       8.4163      0.00000
     15       9.2218      0.00000

 k-point 106 :      -0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6766      2.00000
      2      -9.8901      2.00000
      3      -9.7561      2.00000
      4      -9.6028      2.00000
      5       0.0040      2.00000
      6       0.1093      2.00000
      7       0.1606      2.00000
      8       0.2640      2.00000
      9       0.2681      2.00000
     10       3.2510      2.00000
     11       4.3647      2.00000
     12       5.8566      1.16701
     13       6.4357      0.00000
     14       8.6675      0.00000
     15       8.8916      0.00000

 k-point 107 :      -0.2500    0.3125    0.0625
  band No.  band energies     occupation 
      1     -29.6784      2.00000
      2      -9.8985      2.00000
      3      -9.7184      2.00000
      4      -9.5875      2.00000
      5      -0.0210      2.00000
      6       0.1117      2.00000
      7       0.1697      2.00000
      8       0.2346      2.00000
      9       0.3117      2.00000
     10       3.2679      2.00000
     11       4.2249      2.00000
     12       5.8049      2.04979
     13       6.3203      0.00000
     14       8.6136      0.00000
     15       9.1168      0.00000

 k-point 108 :       0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1     -29.6789      2.00000
      2      -9.9061      2.00000
      3      -9.6139      2.00000
      4      -9.6074      2.00000
      5      -0.2376      2.00000
      6      -0.0929      2.00000
      7       0.0247      2.00000
      8       0.2998      2.00000
      9       0.3077      2.00000
     10       2.1758      2.00000
     11       5.5569      2.09196
     12       6.0475      0.00000
     13       7.6716      0.00000
     14       7.9868      0.00000
     15       9.9424      0.00000

 k-point 109 :       0.5000    0.3750    0.0625
  band No.  band energies     occupation 
      1     -29.6768      2.00000
      2      -9.9131      2.00000
      3      -9.6529      2.00000
      4      -9.6211      2.00000
      5      -0.2076      2.00000
      6      -0.0539      2.00000
      7       0.0429      2.00000
      8       0.2965      2.00000
      9       0.3193      2.00000
     10       2.2523      2.00000
     11       5.6416      2.11755
     12       5.9933      0.00000
     13       7.4858      0.00000
     14       8.2225      0.00000
     15       9.8428      0.00000

 k-point 110 :      -0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1     -29.6754      2.00000
      2      -9.9008      2.00000
      3      -9.7081      2.00000
      4      -9.6266      2.00000
      5      -0.1490      2.00000
      6      -0.0105      2.00000
      7       0.0696      2.00000
      8       0.2772      2.00000
      9       0.3201      2.00000
     10       2.4133      2.00000
     11       5.5163      2.00000
     12       6.0537      0.00000
     13       7.1622      0.00000
     14       8.2897      0.00000
     15       9.6372      0.00000

 k-point 111 :      -0.3750    0.3750    0.0625
  band No.  band energies     occupation 
      1     -29.6749      2.00000
      2      -9.8686      2.00000
      3      -9.7713      2.00000
      4      -9.6249      2.00000
      5      -0.0727      2.00000
      6       0.0101      2.00000
      7       0.1260      2.00000
      8       0.2444      2.00000
      9       0.3098      2.00000
     10       2.6556      2.00000
     11       5.2663      2.00000
     12       6.0261      0.00000
     13       6.8611      0.00000
     14       8.2581      0.00000
     15       9.3518      0.00000

 k-point 112 :      -0.3125    0.3750    0.0625
  band No.  band energies     occupation 
      1     -29.6753      2.00000
      2      -9.8369      2.00000
      3      -9.8162      2.00000
      4      -9.6166      2.00000
      5      -0.0117      2.00000
      6       0.0376      2.00000
      7       0.2004      2.00000
      8       0.2031      2.00000
      9       0.2900      2.00000
     10       2.9538      2.00000
     11       4.8624      2.00000
     12       5.9084      0.01726
     13       6.6493      0.00000
     14       8.3623      0.00000
     15       9.0775      0.00000

 k-point 113 :       0.5000    0.4375    0.0625
  band No.  band energies     occupation 
      1     -29.6758      2.00000
      2      -9.9297      2.00000
      3      -9.6352      2.00000
      4      -9.6311      2.00000
      5      -0.2648      2.00000
      6      -0.0777      2.00000
      7      -0.0049      2.00000
      8       0.3194      2.00000
      9       0.3325      2.00000
     10       2.0758      2.00000
     11       5.9723      0.24822
     12       6.1142      0.00000
     13       7.8345      0.00000
     14       8.2668      0.00000
     15       9.8889      0.00000

 k-point 114 :      -0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1     -29.6749      2.00000
      2      -9.9195      2.00000
      3      -9.6733      2.00000
      4      -9.6363      2.00000
      5      -0.2251      2.00000
      6      -0.0501      2.00000
      7       0.0144      2.00000
      8       0.3049      2.00000
      9       0.3349      2.00000
     10       2.1723      2.00000
     11       5.8720      1.30185
     12       6.2155      0.00000
     13       7.4752      0.00000
     14       8.3790      0.00000
     15       9.7495      0.00000

 k-point 115 :      -0.3750    0.4375    0.0625
  band No.  band energies     occupation 
      1     -29.6746      2.00000
      2      -9.8936      2.00000
      3      -9.7265      2.00000
      4      -9.6336      2.00000
      5      -0.1569      2.00000
      6      -0.0209      2.00000
      7       0.0593      2.00000
      8       0.2785      2.00000
      9       0.3269      2.00000
     10       2.3707      2.00000
     11       5.6829      2.07054
     12       6.1597      0.00000
     13       7.1060      0.00000
     14       8.3046      0.00000
     15       9.5433      0.00000

 k-point 116 :      -0.4375    0.5000    0.0625
  band No.  band energies     occupation 
      1     -29.6748      2.00000
      2      -9.9363      2.00000
      3      -9.6426      2.00000
      4      -9.6396      2.00000
      5      -0.2744      2.00000
      6      -0.0732      2.00000
      7      -0.0201      2.00000
      8       0.3251      2.00000
      9       0.3402      2.00000
     10       2.0304      2.00000
     11       5.9472     -0.27316
     12       6.3890      0.00000
     13       7.8553      0.00000
     14       8.3975      0.00000
     15       9.8627      0.00000

 k-point 117 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.6873      2.00000
      2      -9.8206      2.00000
      3      -9.5725      2.00000
      4      -9.5375      2.00000
      5      -0.1072      2.00000
      6      -0.0743      2.00000
      7       0.1439      2.00000
      8       0.1825      2.00000
      9       0.2121      2.00000
     10       2.0216      2.00000
     11       5.1561      2.00000
     12       6.1118      0.00000
     13       6.8375      0.00000
     14       7.9126      0.00000
     15       9.6084      0.00000

 k-point 118 :       0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.6835      2.00000
      2      -9.8745      2.00000
      3      -9.6135      2.00000
      4      -9.5612      2.00000
      5      -0.0620      2.00000
      6      -0.0377      2.00000
      7       0.2146      2.00000
      8       0.2183      2.00000
      9       0.2314      2.00000
     10       2.4453      2.00000
     11       4.8010      2.00000
     12       5.9722     -0.04252
     13       6.6240      0.00000
     14       8.1508      0.00000
     15       9.7344      0.00000

 k-point 119 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.6803      2.00000
      2      -9.9174      2.00000
      3      -9.6493      2.00000
      4      -9.5819      2.00000
      5      -0.0029      2.00000
      6       0.0221      2.00000
      7       0.2195      2.00000
      8       0.2461      2.00000
      9       0.2623      2.00000
     10       2.8568      2.00000
     11       4.4665      2.00000
     12       5.9313     -0.09044
     13       6.4374      0.00000
     14       8.4389      0.00000
     15       9.7159      0.00000

 k-point 120 :      -0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.6781      2.00000
      2      -9.9449      2.00000
      3      -9.6736      2.00000
      4      -9.5960      2.00000
      5       0.0577      2.00000
      6       0.0907      2.00000
      7       0.1909      2.00000
      8       0.2627      2.00000
      9       0.2681      2.00000
     10       3.2135      2.00000
     11       4.1686      2.00000
     12       5.9651     -0.02971
     13       6.3078      0.00000
     14       8.6971      0.00000
     15       9.3528      0.00000

 k-point 121 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.6773      2.00000
      2      -9.9544      2.00000
      3      -9.6822      2.00000
      4      -9.6010      2.00000
      5       0.0945      2.00000
      6       0.1317      2.00000
      7       0.1598      2.00000
      8       0.2535      2.00000
      9       0.2736      2.00000
     10       3.3949      2.00000
     11       4.0088      2.00000
     12       5.9952      0.00000
     13       6.2590      0.00000
     14       8.8102      0.00000
     15       9.1874      0.00000

 k-point 122 :       0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6822      2.00000
      2      -9.8751      2.00000
      3      -9.6145      2.00000
      4      -9.5792      2.00000
      5      -0.1157      2.00000
      6      -0.0774      2.00000
      7       0.1437      2.00000
      8       0.2506      2.00000
      9       0.2550      2.00000
     10       2.4001      2.00000
     11       4.9346      2.00000
     12       5.9972     -0.00552
     13       6.9977      0.00000
     14       8.0291      0.00000
     15       9.9545      0.00000

 k-point 123 :       0.5000    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6793      2.00000
      2      -9.8983      2.00000
      3      -9.6567      2.00000
      4      -9.6013      2.00000
      5      -0.0742      2.00000
      6      -0.0362      2.00000
      7       0.1843      2.00000
      8       0.2450      2.00000
      9       0.2788      2.00000
     10       2.6539      2.00000
     11       4.8216      2.00000
     12       5.9153     -0.01583
     13       6.8148      0.00000
     14       8.3070      0.00000
     15       9.7301      0.00000

 k-point 124 :      -0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6772      2.00000
      2      -9.9081      2.00000
      3      -9.6971      2.00000
      4      -9.6164      2.00000
      5      -0.0177      2.00000
      6       0.0186      2.00000
      7       0.1956      2.00000
      8       0.2195      2.00000
      9       0.2941      2.00000
     10       2.8954      2.00000
     11       4.6798      2.00000
     12       5.9349     -0.08421
     13       6.6080      0.00000
     14       8.5370      0.00000
     15       9.4530      0.00000

 k-point 125 :      -0.3750    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6761      2.00000
      2      -9.9078      2.00000
      3      -9.7252      2.00000
      4      -9.6219      2.00000
      5       0.0300      2.00000
      6       0.0720      2.00000
      7       0.1680      2.00000
      8       0.2088      2.00000
      9       0.2982      2.00000
     10       3.1007      2.00000
     11       4.5208      2.00000
     12       5.9729     -0.00562
     13       6.4442      0.00000
     14       8.6260      0.00000
     15       9.3054      0.00000

 k-point 126 :      -0.3125    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6764      2.00000
      2      -9.9046      2.00000
      3      -9.7294      2.00000
      4      -9.6173      2.00000
      5       0.0227      2.00000
      6       0.1083      2.00000
      7       0.1341      2.00000
      8       0.2376      2.00000
      9       0.2902      2.00000
     10       3.1981      2.00000
     11       4.4096      2.00000
     12       5.9168     -0.03206
     13       6.4079      0.00000
     14       8.7145      0.00000
     15       9.1206      0.00000

 k-point 127 :      -0.2500    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6779      2.00000
      2      -9.9015      2.00000
      3      -9.7057      2.00000
      4      -9.6037      2.00000
      5      -0.0138      2.00000
      6       0.0484      2.00000
      7       0.1865      2.00000
      8       0.2650      2.00000
      9       0.2715      2.00000
     10       3.0944      2.00000
     11       4.4328      2.00000
     12       5.8431      1.57548
     13       6.4539      0.00000
     14       8.6060      0.00000
     15       9.2392      0.00000

 k-point 128 :      -0.1875    0.3125    0.1250
  band No.  band energies     occupation 
      1     -29.6804      2.00000
      2      -9.8933      2.00000
      3      -9.6630      2.00000
      4      -9.5838      2.00000
      5      -0.0467      2.00000
      6      -0.0038      2.00000
      7       0.2198      2.00000
      8       0.2452      2.00000
      9       0.2623      2.00000
     10       2.8097      2.00000
     11       4.5841      2.00000
     12       5.8589      0.97910
     13       6.5267      0.00000
     14       8.3486      0.00000
     15       9.6749      0.00000

 k-point 129 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6781      2.00000
      2      -9.9006      2.00000
      3      -9.6492      2.00000
      4      -9.6197      2.00000
      5      -0.1508      2.00000
      6      -0.0565      2.00000
      7       0.1085      2.00000
      8       0.2703      2.00000
      9       0.3047      2.00000
     10       2.4301      2.00000
     11       5.2652      2.00000
     12       5.9247     -0.02118
     13       7.1694      0.00000
     14       8.2577      0.00000
     15       9.7754      0.00000

 k-point 130 :      -0.4375    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6762      2.00000
      2      -9.8952      2.00000
      3      -9.6938      2.00000
      4      -9.6375      2.00000
      5      -0.1001      2.00000
      6      -0.0294      2.00000
      7       0.1309      2.00000
      8       0.2455      2.00000
      9       0.3174      2.00000
     10       2.5869      2.00000
     11       5.2723      2.00000
     12       5.9010      0.08050
     13       6.8767      0.00000
     14       8.5104      0.00000
     15       9.5539      0.00000

 k-point 131 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6752      2.00000
      2      -9.8743      2.00000
      3      -9.7460      2.00000
      4      -9.6427      2.00000
      5      -0.0362      2.00000
      6       0.0012      2.00000
      7       0.1524      2.00000
      8       0.2036      2.00000
      9       0.3201      2.00000
     10       2.7866      2.00000
     11       5.1321      2.00000
     12       5.9563     -0.07576
     13       6.5678      0.00000
     14       8.6064      0.00000
     15       9.4162      0.00000

 k-point 132 :      -0.3125    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6751      2.00000
      2      -9.8523      2.00000
      3      -9.7833      2.00000
      4      -9.6374      2.00000
      5      -0.0097      2.00000
      6       0.0574      2.00000
      7       0.1506      2.00000
      8       0.1907      2.00000
      9       0.3121      2.00000
     10       2.9922      2.00000
     11       4.8874      2.00000
     12       5.9077     -0.01263
     13       6.4501      0.00000
     14       8.6707      0.00000
     15       9.1567      0.00000

 k-point 133 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6761      2.00000
      2      -9.8719      2.00000
      3      -9.7594      2.00000
      4      -9.6235      2.00000
      5      -0.0138      2.00000
      6       0.0957      2.00000
      7       0.1287      2.00000
      8       0.2359      2.00000
      9       0.2949      2.00000
     10       3.1313      2.00000
     11       4.6022      2.00000
     12       5.8275      2.07172
     13       6.4629      0.00000
     14       8.8480      0.00000
     15       8.8721      0.00000

 k-point 134 :      -0.4375    0.4375    0.1250
  band No.  band energies     occupation 
      1     -29.6754      2.00000
      2      -9.9054      2.00000
      3      -9.6718      2.00000
      4      -9.6514      2.00000
      5      -0.1743      2.00000
      6      -0.0510      2.00000
      7       0.0672      2.00000
      8       0.2769      2.00000
      9       0.3318      2.00000
     10       2.3356      2.00000
     11       5.8382      1.96368
     12       5.8831      0.05118
     13       7.1175      0.00000
     14       8.5223      0.00000
     15       9.6751      0.00000

 k-point 135 :      -0.3750    0.4375    0.1250
  band No.  band energies     occupation 
      1     -29.6746      2.00000
      2      -9.8816      2.00000
      3      -9.7195      2.00000
      4      -9.6592      2.00000
      5      -0.1143      2.00000
      6      -0.0389      2.00000
      7       0.0988      2.00000
      8       0.2421      2.00000
      9       0.3349      2.00000
     10       2.5054      2.00000
     11       5.7019      2.00007
     12       6.0063     -0.05790
     13       6.6404      0.00000
     14       8.6852      0.00000
     15       9.5554      0.00000

 k-point 136 :      -0.3125    0.4375    0.1250
  band No.  band energies     occupation 
      1     -29.6745      2.00000
      2      -9.8451      2.00000
      3      -9.7786      2.00000
      4      -9.6525      2.00000
      5      -0.0454      2.00000
      6      -0.0126      2.00000
      7       0.1404      2.00000
      8       0.1976      2.00000
      9       0.3280      2.00000
     10       2.7382      2.00000
     11       5.3885      2.00000
     12       5.9801     -0.02862
     13       6.4304      0.00000
     14       8.6863      0.00000
     15       9.3488      0.00000

 k-point 137 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1     -29.6745      2.00000
      2      -9.9043      2.00000
      3      -9.6797      2.00000
      4      -9.6640      2.00000
      5      -0.1826      2.00000
      6      -0.0544      2.00000
      7       0.0520      2.00000
      8       0.2779      2.00000
      9       0.3402      2.00000
     10       2.2920      2.00000
     11       5.8694      1.75294
     12       6.2075      0.00000
     13       6.9293      0.00000
     14       8.6516      0.00000
     15       9.6899      0.00000

 k-point 138 :      -0.4375    0.3750    0.1875
  band No.  band energies     occupation 
      1     -29.6771      2.00000
      2      -9.8909      2.00000
      3      -9.7006      2.00000
      4      -9.6266      2.00000
      5      -0.0321      2.00000
      6      -0.0305      2.00000
      7       0.1941      2.00000
      8       0.2189      2.00000
      9       0.3002      2.00000
     10       2.8291      2.00000
     11       4.8633      2.00000
     12       5.8344      1.69984
     13       6.6727      0.00000
     14       8.5704      0.00000
     15       9.3642      0.00000

 k-point 139 :      -0.3750    0.3750    0.1875
  band No.  band energies     occupation 
      1     -29.6756      2.00000
      2      -9.8728      2.00000
      3      -9.7420      2.00000
      4      -9.6449      2.00000
      5      -0.0172      2.00000
      6       0.0305      2.00000
      7       0.1606      2.00000
      8       0.1944      2.00000
      9       0.3149      2.00000
     10       2.9624      2.00000
     11       4.8870      2.00000
     12       5.8593      1.11037
     13       6.4740      0.00000
     14       8.7850      0.00000
     15       9.2070      0.00000

 k-point 140 :      -0.3125    0.3750    0.1875
  band No.  band energies     occupation 
      1     -29.6751      2.00000
      2      -9.8602      2.00000
      3      -9.7627      2.00000
      4      -9.6514      2.00000
      5      -0.0084      2.00000
      6       0.0950      2.00000
      7       0.1017      2.00000
      8       0.1853      2.00000
      9       0.3201      2.00000
     10       3.0139      2.00000
     11       4.8895      2.00000
     12       5.9192     -0.12368
     13       6.3511      0.00000
     14       8.8012      0.00000
     15       9.2694      0.00000

 k-point 141 :      -0.3750    0.4375    0.1875
  band No.  band energies     occupation 
      1     -29.6750      2.00000
      2      -9.8695      2.00000
      3      -9.7252      2.00000
      4      -9.6680      2.00000
      5      -0.0485      2.00000
      6      -0.0380      2.00000
      7       0.1434      2.00000
      8       0.2017      2.00000
      9       0.3307      2.00000
     10       2.7157      2.00000
     11       5.4268      2.00000
     12       5.8278      1.42090
     13       6.5033      0.00000
     14       8.8332      0.00000
     15       9.3986      0.00000

 k-point 142 :      -0.3125    0.4375    0.1875
  band No.  band energies     occupation 
      1     -29.6744      2.00000
      2      -9.8333      2.00000
      3      -9.7704      2.00000
      4      -9.6784      2.00000
      5      -0.0370      2.00000
      6       0.0202      2.00000
      7       0.1440      2.00000
      8       0.1553      2.00000
      9       0.3349      2.00000
     10       2.8535      2.00000
     11       5.3948      2.00000
     12       5.8915      0.05565
     13       6.1772     -0.00001
     14       9.0005      0.00000
     15       9.3415      0.00000

 k-point 143 :      -0.2500    0.4375    0.1875
  band No.  band energies     occupation 
      1     -29.6746      2.00000
      2      -9.8266      2.00000
      3      -9.7862      2.00000
      4      -9.6683      2.00000
      5      -0.0303      2.00000
      6       0.0839      2.00000
      7       0.0940      2.00000
      8       0.1727      2.00000
      9       0.3293      2.00000
     10       2.9487      2.00000
     11       5.1635      2.00000
     12       5.8574      1.13147
     13       6.2576     -0.00001
     14       9.0658      0.00000
     15       9.1197      0.00000

 k-point 144 :      -0.3125    0.5000    0.1875
  band No.  band energies     occupation 
      1     -29.6742      2.00000
      2      -9.8552      2.00000
      3      -9.7337      2.00000
      4      -9.6881      2.00000
      5      -0.0548      2.00000
      6      -0.0475      2.00000
      7       0.1258      2.00000
      8       0.1954      2.00000
      9       0.3402      2.00000
     10       2.6665      2.00000
     11       5.8267      2.00000
     12       6.0087     -0.07930
     13       6.0390      0.00000
     14       8.9679      0.00000
     15       9.5038      0.00000

 k-point 145 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -29.6741      2.00000
      2      -9.7955      2.00000
      3      -9.7955      2.00000
      4      -9.6980      2.00000
      5      -0.0453      2.00000
      6       0.0797      2.00000
      7       0.0797      2.00000
      8       0.1540      2.00000
      9       0.3402      2.00000
     10       2.8836      2.00000
     11       5.6359      2.00000
     12       5.8699      0.47566
     13       5.8699      0.00007
     14       9.2663      0.00000
     15       9.2664      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x    18.8299    0.0000    3.8492    0.0000    1.4156    0.0000    0.2151    0.0000   -0.2042    0.0000
x    -0.0151    0.0000    0.0220    0.0000   -0.0060    0.0000    0.0002    0.0000    0.0002    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y    18.8299    0.0000    3.2229    0.0000    1.4482    0.0000    0.2636    0.0000   -0.1804    0.0000
y    -0.0141    0.0000    0.0230    0.0000   -0.0061    0.0000    0.0003    0.0000    0.0002    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z    18.8299    0.0000    3.0280    0.0000    1.5114    0.0000    0.3141    0.0000   -0.1579    0.0000
z    -0.0110    0.0000    0.0231    0.0000   -0.0060    0.0000    0.0003    0.0000    0.0002    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x    22.0000    0.0000   -2.7341    0.0000    3.2329    0.0000   -1.2013    0.0000    0.0156    0.0000
x     0.0168    0.0000    0.0153    0.0000   -0.0124    0.0000    0.0008    0.0000    0.0017    0.0000
x     0.0003    0.0000   -0.0002    0.0000   -0.0003    0.0000   -0.0001    0.0000    0.0001    0.0000
x     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y    22.0000    0.0000   -2.7341    0.0000    3.2329    0.0000   -1.2013    0.0000    0.0156    0.0000
y     0.0168    0.0000    0.0153    0.0000   -0.0124    0.0000    0.0008    0.0000    0.0017    0.0000
y     0.0003    0.0000   -0.0002    0.0000   -0.0003    0.0000   -0.0001    0.0000    0.0001    0.0000
y     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z    22.0000    0.0000   -2.7341    0.0000    3.2329    0.0000   -1.2013    0.0000    0.0156    0.0000
z     0.0168    0.0000    0.0153    0.0000   -0.0124    0.0000    0.0008    0.0000    0.0017    0.0000
z     0.0003    0.0000   -0.0002    0.0000   -0.0003    0.0000   -0.0001    0.0000    0.0001    0.0000
z     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
 33.625  -4.815   0.000   0.000   0.000   0.000   0.000   0.000
 -4.815  -5.558   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  10.197   0.000   0.000   0.027   0.000   0.000
  0.000   0.000   0.000  10.197   0.000   0.000   0.027   0.000
  0.000   0.000   0.000   0.000  10.197   0.000   0.000   0.027
  0.000   0.000   0.027   0.000   0.000   0.088   0.000   0.000
  0.000   0.000   0.000   0.027   0.000   0.000   0.088   0.000
  0.000   0.000   0.000   0.000   0.027   0.000   0.000   0.088
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.003   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.620  -1.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -1.007   1.637   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.036   0.000   0.000  -0.104   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.036   0.000   0.000  -0.104   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.036   0.000   0.000  -0.104   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.104   0.000   0.000   0.300   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.104   0.000   0.000   0.300   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.104   0.000   0.000   0.300   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.192   0.000   0.000   0.000   0.000  -0.080   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.192   0.000   0.000   0.000   0.000  -0.080   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.354   0.000   0.000   0.000   0.000  -0.179
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.192   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.354   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.080   0.000   0.000   0.000   0.000   0.040   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.080   0.000   0.000   0.000   0.000   0.040   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.179   0.000   0.000   0.000   0.000   0.102
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.080   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.179   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.032   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.010   0.000   0.000  -0.025   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.017   0.000   0.000   0.041   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.010   0.000   0.000  -0.025   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.013   0.000   0.000   0.032   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000   0.044   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.007   0.000   0.000   0.034   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.011   0.000   0.000  -0.056   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.007   0.000   0.000   0.034   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.009   0.000   0.000  -0.044   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       f       tot
------------------------------------------------
  1        2.112   5.516   0.585   0.077   8.289
  2        0.575   0.188   8.866   0.000   9.629
------------------------------------------------
tot        2.687   5.704   9.451   0.077  17.918

 
    CHARGE:  cpu time    2.76: real time    2.76
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.08: real time    3.09
    STRESS:  cpu time    5.35: real time    5.36
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    FORVDW:  cpu time    0.00: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   129.17669   129.17669   129.17669
  Ewald    -524.54517  -524.54517  -524.54517     0.00000     0.00000     0.00000
  Hartree   122.89853   122.89853   122.89853     0.00000     0.00000     0.00000
  E(xc)    -106.83591  -106.83591  -106.83591     0.00000     0.00000     0.00000
  Local      58.01093    58.01093    58.01093     0.00008     0.00008     0.00008
  n-local    19.28187    18.37540    21.92781    -5.34892     4.23360    -2.98665
  augment    15.06013    15.06013    15.06013     0.00001     0.00001     0.00001
  Kinetic   286.49842   290.22238   290.59617     1.96819    -3.90716     2.03058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.73254     2.73254     2.73254     0.00000     0.00000     0.00000
  in kB      70.60258    70.60258    70.60258     0.00000     0.00000     0.00000
  external pressure =       70.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       62.01
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.141538000  3.141538000    -0.159157712  0.159157712  0.159157712
     3.141538000  0.000000000  3.141538000     0.159157712 -0.159157712  0.159157712
     3.141538000  3.141538000  0.000000000     0.159157712  0.159157712 -0.159157712

  length of vectors
     4.442805646  4.442805646  4.442805646     0.275669243  0.275669243  0.275669243


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E-09 -.124E-09 -.124E-09   0.284E-03 0.284E-03 0.284E-03   -.424E-21 -.847E-21 0.127E-20   -.665E-05 -.665E-05 -.665E-05
   -.391E-02 -.391E-02 -.391E-02   -.284E-03 -.284E-03 -.284E-03   0.000E+00 -.339E-20 -.339E-20   0.268E-04 0.268E-04 0.268E-04
 -----------------------------------------------------------------------------------------------
   -.391E-02 -.391E-02 -.391E-02   0.716E-15 0.448E-15 -.503E-15   -.424E-21 -.424E-20 -.212E-20   0.202E-04 0.202E-04 0.202E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      3.14154      3.14154      3.14154         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.003888     -0.003888     -0.003888


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.97148118 eV

  energy  without entropy=       -6.97148118  energy(sigma->0) =       -6.97148118
 


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


    POTLOK:  cpu time    0.06: real time    0.07


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


     LOOP+:  cpu time  390.92: real time  391.97
    4ORBIT:  cpu time    0.00: real time    0.00
 


 total charge     
 
# of ion     s       p       d       f       tot
------------------------------------------------
  1        2.112   5.516   0.585   0.077   8.289
  2        0.575   0.188   8.866   0.000   9.629
------------------------------------------------
tot        2.687   5.704   9.451   0.077  17.918

 
 BZINTS: Fermi energy:  5.871768; 22.000000 electrons
         Band energy:-101.539209;  BLOECHL correction: -0.008788

 total amount of memory used by VASP on root node   220867. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :     126262. kBytes
   grid      :       3607. kBytes
   one-center:         98. kBytes
   wavefun   :      60900. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      403.215
                            User time (sec):      402.975
                          System time (sec):        0.240
                         Elapsed time (sec):      404.356
  
                   Maximum memory used (kb):      335336.
                   Average memory used (kb):           0.
  
                          Minor page faults:        10541
                          Major page faults:            0
                 Voluntary context switches:          136
