 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.05  14:35:08
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [  8.73, 17.66] = [ 21.34, 87.33] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     8.731   159.560    0.25E-03    0.77E-04    0.13E-06
   0      8     8.731   115.863    0.24E-03    0.77E-04    0.13E-06
   1      7     8.731    88.339    0.12E-03    0.40E-03    0.15E-06
   1      7     8.731    48.592    0.12E-03    0.39E-03    0.15E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0021 (will be added to EATOM!!)


 POSCAR: generated by phonopy                    
  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  0.780  0.770  0.730-   2 1.78   2 2.29   2 2.74   2 3.14
   2  0.600  0.300  0.400-   1 1.78   1 2.29   1 2.74   1 3.14

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687280000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7343640000,   2.7343640000)
 A2 = (   2.7343640000,   0.0000000000,   2.7343640000)
 A3 = (   2.7343640000,   2.7343640000,   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  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


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  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


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



 KPOINTS: pymatgen v2021.2.8.1 with grid density =

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     0.380000     0.070000     0.130000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    128 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000     24.000000
  0.125000  0.000000  0.000000     24.000000
  0.000000  0.000000 -0.125000     24.000000
  0.000000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.125000     24.000000
  0.125000  0.375000  0.125000     24.000000
  0.125000  0.125000  0.375000     24.000000
  0.125000  0.000000 -0.250000     24.000000
  0.375000  0.250000  0.250000     24.000000
  0.125000 -0.250000  0.000000     24.000000
  0.000000  0.250000 -0.125000     24.000000
  0.250000  0.000000 -0.125000     24.000000
 -0.250000 -0.250000 -0.375000     24.000000
  0.250000  0.375000  0.250000     24.000000
  0.000000  0.125000 -0.250000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.125000     24.000000
  0.125000 -0.375000  0.125000     24.000000
  0.125000  0.125000 -0.375000     24.000000
  0.125000  0.000000  0.500000     24.000000
 -0.375000  0.500000  0.500000     24.000000
  0.125000  0.500000  0.000000     24.000000
  0.000000  0.500000 -0.125000     24.000000
  0.500000  0.000000 -0.125000     24.000000
  0.500000  0.500000  0.375000     24.000000
  0.500000 -0.375000  0.500000     24.000000
  0.000000  0.125000  0.500000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.125000     24.000000
  0.125000 -0.125000  0.125000     24.000000
  0.125000  0.125000 -0.125000     24.000000
  0.125000  0.000000  0.250000     24.000000
 -0.125000 -0.250000 -0.250000     24.000000
  0.125000  0.250000  0.000000     24.000000
  0.000000 -0.250000 -0.125000     24.000000
 -0.250000  0.000000 -0.125000     24.000000
  0.250000  0.250000  0.125000     24.000000
 -0.250000 -0.125000 -0.250000     24.000000
  0.000000  0.125000  0.250000     24.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.125000  0.375000  0.375000     24.000000
  0.375000  0.125000  0.375000     24.000000
  0.375000  0.250000  0.000000     24.000000
  0.375000  0.000000  0.250000     24.000000
  0.125000 -0.250000 -0.250000     24.000000
  0.250000  0.250000 -0.125000     24.000000
  0.000000 -0.250000 -0.375000     24.000000
 -0.250000  0.000000 -0.375000     24.000000
  0.250000  0.375000  0.000000     24.000000
 -0.250000  0.125000 -0.250000     24.000000
  0.000000  0.375000  0.250000     24.000000
 -0.375000  0.375000  0.125000     24.000000
  0.125000 -0.375000  0.375000     24.000000
  0.375000  0.125000 -0.375000     24.000000
  0.375000  0.250000 -0.250000     24.000000
 -0.375000  0.250000  0.500000     24.000000
  0.125000  0.500000 -0.250000     24.000000
  0.250000  0.500000 -0.125000     24.000000
  0.250000 -0.250000 -0.375000     24.000000
  0.500000 -0.250000  0.375000     24.000000
  0.500000 -0.375000  0.250000     24.000000
 -0.250000  0.125000  0.500000     24.000000
 -0.250000  0.375000  0.250000     24.000000
 -0.125000  0.250000  0.500000     24.000000
 -0.375000  0.250000 -0.250000     24.000000
  0.375000  0.500000 -0.250000     24.000000
  0.250000  0.500000 -0.375000     24.000000
  0.500000 -0.250000  0.125000     24.000000
  0.250000 -0.250000  0.375000     24.000000
  0.500000 -0.125000  0.250000     24.000000
 -0.250000 -0.375000  0.250000     24.000000
 -0.250000  0.375000  0.500000     24.000000
  0.375000 -0.125000 -0.375000     24.000000
 -0.375000  0.375000 -0.125000     24.000000
 -0.125000 -0.375000  0.375000     24.000000
 -0.125000  0.375000  0.125000     24.000000
  0.125000 -0.125000  0.375000     24.000000
  0.375000  0.125000 -0.125000     24.000000
  0.375000  0.250000  0.500000     24.000000
 -0.125000  0.500000 -0.250000     24.000000
  0.125000  0.250000 -0.250000     24.000000
  0.250000 -0.250000 -0.125000     24.000000
  0.500000 -0.250000 -0.375000     24.000000
  0.250000  0.500000  0.125000     24.000000
 -0.250000 -0.125000  0.500000     24.000000
 -0.250000  0.125000  0.250000     24.000000
  0.500000  0.375000  0.250000     24.000000
 -0.125000  0.250000 -0.250000     24.000000
 -0.375000  0.500000 -0.250000     24.000000
  0.125000  0.250000  0.500000     24.000000
  0.500000 -0.250000 -0.125000     24.000000
  0.250000 -0.250000  0.125000     24.000000
  0.250000  0.500000  0.375000     24.000000
 -0.250000 -0.125000  0.250000     24.000000
 -0.250000 -0.375000  0.500000     24.000000
  0.500000  0.125000  0.250000     24.000000
  0.125000 -0.125000 -0.375000     24.000000
 -0.375000  0.125000 -0.125000     24.000000
 -0.125000 -0.375000  0.125000     24.000000
 -0.375000 -0.375000  0.125000     24.000000
  0.125000 -0.375000 -0.375000     24.000000
 -0.375000  0.125000 -0.375000     24.000000
 -0.375000  0.500000  0.000000     24.000000
 -0.375000  0.000000  0.500000     24.000000
  0.125000  0.500000  0.500000     24.000000
  0.500000  0.500000 -0.125000     24.000000
  0.000000  0.500000  0.375000     24.000000
  0.500000  0.000000  0.375000     24.000000
  0.500000 -0.375000  0.000000     24.000000
  0.500000  0.125000  0.500000     24.000000
  0.000000 -0.375000  0.500000     24.000000
  0.375000  0.375000  0.375000     24.000000
  0.375000  0.000000  0.000000     24.000000
  0.000000  0.000000 -0.375000     24.000000
  0.000000  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.375000     24.000000
  0.375000 -0.375000  0.375000     24.000000
  0.375000  0.375000 -0.375000     24.000000
  0.375000  0.000000 -0.250000     24.000000
 -0.375000  0.250000  0.250000     24.000000
  0.375000 -0.250000  0.000000     24.000000
  0.000000  0.250000 -0.375000     24.000000
  0.250000  0.000000 -0.375000     24.000000
 -0.250000 -0.250000  0.375000     24.000000
  0.250000 -0.375000  0.250000     24.000000
  0.000000  0.375000 -0.250000     24.000000
 -0.250000  0.375000  0.000000     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.022857  0.022857  0.022857     24.000000
 -0.022857  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.022857     24.000000
  0.022857 -0.022857  0.022857     24.000000
 -0.022857  0.068572  0.068572     24.000000
  0.068572 -0.022857  0.068572     24.000000
  0.068572  0.068572 -0.022857     24.000000
 -0.068572 -0.022857  0.068572     24.000000
  0.022857  0.068572  0.068572     24.000000
 -0.068572  0.068572 -0.022857     24.000000
  0.022857 -0.068572  0.068572     24.000000
 -0.068572  0.022857  0.068572     24.000000
 -0.068572 -0.068572 -0.022857     24.000000
  0.068572  0.022857  0.068572     24.000000
 -0.022857 -0.068572  0.068572     24.000000
  0.068572 -0.068572 -0.022857     24.000000
  0.114286 -0.068572 -0.068572     24.000000
 -0.068572  0.114286 -0.068572     24.000000
 -0.068572 -0.068572  0.114286     24.000000
  0.068572  0.114286 -0.068572     24.000000
  0.251430 -0.068572 -0.068572     24.000000
  0.068572 -0.068572  0.114286     24.000000
  0.068572 -0.114286  0.114286     24.000000
 -0.114286  0.068572  0.114286     24.000000
  0.068572  0.068572  0.114286     24.000000
 -0.068572  0.251430 -0.068572     24.000000
  0.114286  0.068572 -0.068572     24.000000
 -0.068572  0.068572  0.114286     24.000000
  0.068572 -0.022857 -0.022857     24.000000
 -0.022857  0.068572 -0.022857     24.000000
 -0.022857 -0.022857  0.068572     24.000000
  0.022857  0.068572 -0.022857     24.000000
 -0.068572 -0.022857 -0.022857     24.000000
  0.022857 -0.022857  0.068572     24.000000
 -0.068572  0.022857 -0.022857     24.000000
  0.022857 -0.068572 -0.022857     24.000000
  0.022857  0.022857  0.068572     24.000000
 -0.022857 -0.068572 -0.022857     24.000000
  0.068572  0.022857 -0.022857     24.000000
 -0.022857  0.022857  0.068572     24.000000
  0.022857  0.022857  0.114286     24.000000
  0.114286  0.022857  0.022857     24.000000
  0.022857  0.114286  0.022857     24.000000
 -0.022857  0.022857  0.114286     24.000000
 -0.022857  0.114286  0.022857     24.000000
 -0.114286  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.114286     24.000000
 -0.114286 -0.022857  0.022857     24.000000
 -0.022857 -0.114286  0.022857     24.000000
  0.022857 -0.022857  0.114286     24.000000
  0.022857 -0.114286  0.022857     24.000000
  0.114286 -0.022857  0.022857     24.000000
  0.160001 -0.114286 -0.022857     24.000000
 -0.022857  0.160001 -0.114286     24.000000
 -0.114286 -0.022857  0.160001     24.000000
 -0.068572 -0.022857  0.160001     24.000000
  0.205715 -0.022857 -0.114286     24.000000
  0.022857 -0.114286  0.160001     24.000000
  0.022857 -0.068572  0.160001     24.000000
 -0.160001  0.022857  0.068572     24.000000
 -0.068572  0.205715 -0.022857     24.000000
 -0.114286  0.205715 -0.022857     24.000000
  0.160001  0.022857 -0.114286     24.000000
  0.160001 -0.068572 -0.022857     24.000000
  0.160001  0.022857 -0.068572     24.000000
  0.068572 -0.160001  0.022857     24.000000
 -0.022857 -0.068572  0.205715     24.000000
 -0.022857 -0.114286  0.205715     24.000000
 -0.114286  0.160001  0.022857     24.000000
 -0.022857  0.160001 -0.068572     24.000000
 -0.068572  0.160001  0.022857     24.000000
  0.022857  0.068572 -0.160001     24.000000
  0.205715 -0.022857 -0.068572     24.000000
 -0.160001  0.022857  0.114286     24.000000
  0.114286 -0.160001  0.022857     24.000000
  0.022857  0.114286 -0.160001     24.000000
  0.114286 -0.068572  0.022857     24.000000
  0.022857  0.114286 -0.068572     24.000000
 -0.068572  0.022857  0.114286     24.000000
  0.068572  0.114286  0.022857     24.000000
  0.068572 -0.160001  0.114286     24.000000
 -0.022857 -0.068572  0.114286     24.000000
 -0.114286  0.068572  0.022857     24.000000
 -0.205715  0.068572  0.114286     24.000000
  0.068572 -0.022857  0.114286     24.000000
  0.114286  0.068572 -0.160001     24.000000
  0.114286 -0.022857 -0.068572     24.000000
  0.022857  0.068572  0.114286     24.000000
  0.022857 -0.114286  0.068572     24.000000
  0.114286 -0.205715  0.068572     24.000000
  0.114286  0.068572 -0.022857     24.000000
 -0.160001  0.114286  0.068572     24.000000
 -0.068572  0.114286 -0.022857     24.000000
  0.114286  0.022857  0.068572     24.000000
  0.068572  0.022857 -0.114286     24.000000
  0.068572  0.114286 -0.205715     24.000000
 -0.022857  0.114286  0.068572     24.000000
 -0.114286 -0.022857  0.068572     24.000000
  0.068572 -0.114286 -0.022857     24.000000
 -0.022857  0.068572 -0.114286     24.000000
  0.022857  0.022857 -0.160001     24.000000
 -0.160001  0.022857  0.022857     24.000000
  0.022857 -0.160001  0.022857     24.000000
  0.160001 -0.160001  0.022857     24.000000
  0.160001  0.022857 -0.160001     24.000000
  0.160001  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.205715     24.000000
  0.160001 -0.022857  0.022857     24.000000
 -0.022857  0.160001  0.022857     24.000000
 -0.160001  0.160001  0.022857     24.000000
  0.022857  0.160001  0.022857     24.000000
  0.022857  0.160001 -0.160001     24.000000
  0.068572  0.068572  0.068572     24.000000
 -0.068572  0.068572  0.068572     24.000000
 -0.068572 -0.068572  0.068572     24.000000
  0.068572 -0.068572  0.068572     24.000000
  0.205715 -0.068572 -0.068572     24.000000
 -0.068572  0.205715 -0.068572     24.000000
 -0.068572 -0.068572  0.205715     24.000000
 -0.114286  0.022857  0.114286     24.000000
  0.160001 -0.068572 -0.068572     24.000000
 -0.114286  0.114286  0.022857     24.000000
 -0.022857 -0.114286  0.114286     24.000000
 -0.114286 -0.022857  0.114286     24.000000
  0.068572  0.068572 -0.160001     24.000000
 -0.068572  0.160001 -0.068572     24.000000
  0.022857 -0.114286  0.114286     24.000000
  0.114286 -0.114286  0.022857     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    128   k-points in BZ     NKDIM =    128   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   4446   max aug-charges    IRDMAX=  11502
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  10.32, 10.32, 10.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.64, 20.64, 20.64 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  generated by phonopy                    

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

 Electronic Relaxation 1
   ENCUT  =  300.0 eV  22.05 Ry    4.70 a.u.   5.46  5.46  5.46*2*pi/ulx,y,z
   ENINI  =  300.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     20;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.5E-01   stopping-criterion for IOM
   NSW    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.342E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.44       137.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950397  1.795990 12.289529  0.903255
  Thomas-Fermi vector in A             =   2.078770

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 quasi-Newton-method for relaxation of ions
 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
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136



 k-points in units of 2pi/SCALE and weight: pymatgen v2021.2.8.1 with grid density =
   0.02285723  0.02285723  0.02285723       0.008
  -0.02285723  0.02285723  0.02285723       0.008
  -0.02285723 -0.02285723  0.02285723       0.008
   0.02285723 -0.02285723  0.02285723       0.008
  -0.02285723  0.06857170  0.06857170       0.008
   0.06857170 -0.02285723  0.06857170       0.008
   0.06857170  0.06857170 -0.02285723       0.008
  -0.06857170 -0.02285723  0.06857170       0.008
   0.02285723  0.06857170  0.06857170       0.008
  -0.06857170  0.06857170 -0.02285723       0.008
   0.02285723 -0.06857170  0.06857170       0.008
  -0.06857170  0.02285723  0.06857170       0.008
  -0.06857170 -0.06857170 -0.02285723       0.008
   0.06857170  0.02285723  0.06857170       0.008
  -0.02285723 -0.06857170  0.06857170       0.008
   0.06857170 -0.06857170 -0.02285723       0.008
   0.11428617 -0.06857170 -0.06857170       0.008
  -0.06857170  0.11428617 -0.06857170       0.008
  -0.06857170 -0.06857170  0.11428617       0.008
   0.06857170  0.11428617 -0.06857170       0.008
   0.25142958 -0.06857170 -0.06857170       0.008
   0.06857170 -0.06857170  0.11428617       0.008
   0.06857170 -0.11428617  0.11428617       0.008
  -0.11428617  0.06857170  0.11428617       0.008
   0.06857170  0.06857170  0.11428617       0.008
  -0.06857170  0.25142958 -0.06857170       0.008
   0.11428617  0.06857170 -0.06857170       0.008
  -0.06857170  0.06857170  0.11428617       0.008
   0.06857170 -0.02285723 -0.02285723       0.008
  -0.02285723  0.06857170 -0.02285723       0.008
  -0.02285723 -0.02285723  0.06857170       0.008
   0.02285723  0.06857170 -0.02285723       0.008
  -0.06857170 -0.02285723 -0.02285723       0.008
   0.02285723 -0.02285723  0.06857170       0.008
  -0.06857170  0.02285723 -0.02285723       0.008
   0.02285723 -0.06857170 -0.02285723       0.008
   0.02285723  0.02285723  0.06857170       0.008
  -0.02285723 -0.06857170 -0.02285723       0.008
   0.06857170  0.02285723 -0.02285723       0.008
  -0.02285723  0.02285723  0.06857170       0.008
   0.02285723  0.02285723  0.11428617       0.008
   0.11428617  0.02285723  0.02285723       0.008
   0.02285723  0.11428617  0.02285723       0.008
  -0.02285723  0.02285723  0.11428617       0.008
  -0.02285723  0.11428617  0.02285723       0.008
  -0.11428617  0.02285723  0.02285723       0.008
  -0.02285723 -0.02285723  0.11428617       0.008
  -0.11428617 -0.02285723  0.02285723       0.008
  -0.02285723 -0.11428617  0.02285723       0.008
   0.02285723 -0.02285723  0.11428617       0.008
   0.02285723 -0.11428617  0.02285723       0.008
   0.11428617 -0.02285723  0.02285723       0.008
   0.16000064 -0.11428617 -0.02285723       0.008
  -0.02285723  0.16000064 -0.11428617       0.008
  -0.11428617 -0.02285723  0.16000064       0.008
  -0.06857170 -0.02285723  0.16000064       0.008
   0.20571511 -0.02285723 -0.11428617       0.008
   0.02285723 -0.11428617  0.16000064       0.008
   0.02285723 -0.06857170  0.16000064       0.008
  -0.16000064  0.02285723  0.06857170       0.008
  -0.06857170  0.20571511 -0.02285723       0.008
  -0.11428617  0.20571511 -0.02285723       0.008
   0.16000064  0.02285723 -0.11428617       0.008
   0.16000064 -0.06857170 -0.02285723       0.008
   0.16000064  0.02285723 -0.06857170       0.008
   0.06857170 -0.16000064  0.02285723       0.008
  -0.02285723 -0.06857170  0.20571511       0.008
  -0.02285723 -0.11428617  0.20571511       0.008
  -0.11428617  0.16000064  0.02285723       0.008
  -0.02285723  0.16000064 -0.06857170       0.008
  -0.06857170  0.16000064  0.02285723       0.008
   0.02285723  0.06857170 -0.16000064       0.008
   0.20571511 -0.02285723 -0.06857170       0.008
  -0.16000064  0.02285723  0.11428617       0.008
   0.11428617 -0.16000064  0.02285723       0.008
   0.02285723  0.11428617 -0.16000064       0.008
   0.11428617 -0.06857170  0.02285723       0.008
   0.02285723  0.11428617 -0.06857170       0.008
  -0.06857170  0.02285723  0.11428617       0.008
   0.06857170  0.11428617  0.02285723       0.008
   0.06857170 -0.16000064  0.11428617       0.008
  -0.02285723 -0.06857170  0.11428617       0.008
  -0.11428617  0.06857170  0.02285723       0.008
  -0.20571511  0.06857170  0.11428617       0.008
   0.06857170 -0.02285723  0.11428617       0.008
   0.11428617  0.06857170 -0.16000064       0.008
   0.11428617 -0.02285723 -0.06857170       0.008
   0.02285723  0.06857170  0.11428617       0.008
   0.02285723 -0.11428617  0.06857170       0.008
   0.11428617 -0.20571511  0.06857170       0.008
   0.11428617  0.06857170 -0.02285723       0.008
  -0.16000064  0.11428617  0.06857170       0.008
  -0.06857170  0.11428617 -0.02285723       0.008
   0.11428617  0.02285723  0.06857170       0.008
   0.06857170  0.02285723 -0.11428617       0.008
   0.06857170  0.11428617 -0.20571511       0.008
  -0.02285723  0.11428617  0.06857170       0.008
  -0.11428617 -0.02285723  0.06857170       0.008
   0.06857170 -0.11428617 -0.02285723       0.008
  -0.02285723  0.06857170 -0.11428617       0.008
   0.02285723  0.02285723 -0.16000064       0.008
  -0.16000064  0.02285723  0.02285723       0.008
   0.02285723 -0.16000064  0.02285723       0.008
   0.16000064 -0.16000064  0.02285723       0.008
   0.16000064  0.02285723 -0.16000064       0.008
   0.16000064  0.02285723  0.02285723       0.008
  -0.02285723 -0.02285723  0.20571511       0.008
   0.16000064 -0.02285723  0.02285723       0.008
  -0.02285723  0.16000064  0.02285723       0.008
  -0.16000064  0.16000064  0.02285723       0.008
   0.02285723  0.16000064  0.02285723       0.008
   0.02285723  0.16000064 -0.16000064       0.008
   0.06857170  0.06857170  0.06857170       0.008
  -0.06857170  0.06857170  0.06857170       0.008
  -0.06857170 -0.06857170  0.06857170       0.008
   0.06857170 -0.06857170  0.06857170       0.008
   0.20571511 -0.06857170 -0.06857170       0.008
  -0.06857170  0.20571511 -0.06857170       0.008
  -0.06857170 -0.06857170  0.20571511       0.008
  -0.11428617  0.02285723  0.11428617       0.008
   0.16000064 -0.06857170 -0.06857170       0.008
  -0.11428617  0.11428617  0.02285723       0.008
  -0.02285723 -0.11428617  0.11428617       0.008
  -0.11428617 -0.02285723  0.11428617       0.008
   0.06857170  0.06857170 -0.16000064       0.008
  -0.06857170  0.16000064 -0.06857170       0.008
   0.02285723 -0.11428617  0.11428617       0.008
   0.11428617 -0.11428617  0.02285723       0.008

 k-points in reciprocal lattice and weights: pymatgen v2021.2.8.1 with grid density =
   0.12500000  0.12500000  0.12500000       0.008
   0.12500000  0.00000000  0.00000000       0.008
   0.00000000  0.00000000 -0.12500000       0.008
   0.00000000  0.12500000  0.00000000       0.008
   0.37500000  0.12500000  0.12500000       0.008
   0.12500000  0.37500000  0.12500000       0.008
   0.12500000  0.12500000  0.37500000       0.008
   0.12500000  0.00000000 -0.25000000       0.008
   0.37500000  0.25000000  0.25000000       0.008
   0.12500000 -0.25000000  0.00000000       0.008
   0.00000000  0.25000000 -0.12500000       0.008
   0.25000000  0.00000000 -0.12500000       0.008
  -0.25000000 -0.25000000 -0.37500000       0.008
   0.25000000  0.37500000  0.25000000       0.008
   0.00000000  0.12500000 -0.25000000       0.008
  -0.25000000  0.12500000  0.00000000       0.008
  -0.37500000  0.12500000  0.12500000       0.008
   0.12500000 -0.37500000  0.12500000       0.008
   0.12500000  0.12500000 -0.37500000       0.008
   0.12500000  0.00000000  0.50000000       0.008
  -0.37500000  0.50000000  0.50000000       0.008
   0.12500000  0.50000000  0.00000000       0.008
   0.00000000  0.50000000 -0.12500000       0.008
   0.50000000  0.00000000 -0.12500000       0.008
   0.50000000  0.50000000  0.37500000       0.008
   0.50000000 -0.37500000  0.50000000       0.008
   0.00000000  0.12500000  0.50000000       0.008
   0.50000000  0.12500000  0.00000000       0.008
  -0.12500000  0.12500000  0.12500000       0.008
   0.12500000 -0.12500000  0.12500000       0.008
   0.12500000  0.12500000 -0.12500000       0.008
   0.12500000  0.00000000  0.25000000       0.008
  -0.12500000 -0.25000000 -0.25000000       0.008
   0.12500000  0.25000000  0.00000000       0.008
   0.00000000 -0.25000000 -0.12500000       0.008
  -0.25000000  0.00000000 -0.12500000       0.008
   0.25000000  0.25000000  0.12500000       0.008
  -0.25000000 -0.12500000 -0.25000000       0.008
   0.00000000  0.12500000  0.25000000       0.008
   0.25000000  0.12500000  0.00000000       0.008
   0.37500000  0.37500000  0.12500000       0.008
   0.12500000  0.37500000  0.37500000       0.008
   0.37500000  0.12500000  0.37500000       0.008
   0.37500000  0.25000000  0.00000000       0.008
   0.37500000  0.00000000  0.25000000       0.008
   0.12500000 -0.25000000 -0.25000000       0.008
   0.25000000  0.25000000 -0.12500000       0.008
   0.00000000 -0.25000000 -0.37500000       0.008
  -0.25000000  0.00000000 -0.37500000       0.008
   0.25000000  0.37500000  0.00000000       0.008
  -0.25000000  0.12500000 -0.25000000       0.008
   0.00000000  0.37500000  0.25000000       0.008
  -0.37500000  0.37500000  0.12500000       0.008
   0.12500000 -0.37500000  0.37500000       0.008
   0.37500000  0.12500000 -0.37500000       0.008
   0.37500000  0.25000000 -0.25000000       0.008
  -0.37500000  0.25000000  0.50000000       0.008
   0.12500000  0.50000000 -0.25000000       0.008
   0.25000000  0.50000000 -0.12500000       0.008
   0.25000000 -0.25000000 -0.37500000       0.008
   0.50000000 -0.25000000  0.37500000       0.008
   0.50000000 -0.37500000  0.25000000       0.008
  -0.25000000  0.12500000  0.50000000       0.008
  -0.25000000  0.37500000  0.25000000       0.008
  -0.12500000  0.25000000  0.50000000       0.008
  -0.37500000  0.25000000 -0.25000000       0.008
   0.37500000  0.50000000 -0.25000000       0.008
   0.25000000  0.50000000 -0.37500000       0.008
   0.50000000 -0.25000000  0.12500000       0.008
   0.25000000 -0.25000000  0.37500000       0.008
   0.50000000 -0.12500000  0.25000000       0.008
  -0.25000000 -0.37500000  0.25000000       0.008
  -0.25000000  0.37500000  0.50000000       0.008
   0.37500000 -0.12500000 -0.37500000       0.008
  -0.37500000  0.37500000 -0.12500000       0.008
  -0.12500000 -0.37500000  0.37500000       0.008
  -0.12500000  0.37500000  0.12500000       0.008
   0.12500000 -0.12500000  0.37500000       0.008
   0.37500000  0.12500000 -0.12500000       0.008
   0.37500000  0.25000000  0.50000000       0.008
  -0.12500000  0.50000000 -0.25000000       0.008
   0.12500000  0.25000000 -0.25000000       0.008
   0.25000000 -0.25000000 -0.12500000       0.008
   0.50000000 -0.25000000 -0.37500000       0.008
   0.25000000  0.50000000  0.12500000       0.008
  -0.25000000 -0.12500000  0.50000000       0.008
  -0.25000000  0.12500000  0.25000000       0.008
   0.50000000  0.37500000  0.25000000       0.008
  -0.12500000  0.25000000 -0.25000000       0.008
  -0.37500000  0.50000000 -0.25000000       0.008
   0.12500000  0.25000000  0.50000000       0.008
   0.50000000 -0.25000000 -0.12500000       0.008
   0.25000000 -0.25000000  0.12500000       0.008
   0.25000000  0.50000000  0.37500000       0.008
  -0.25000000 -0.12500000  0.25000000       0.008
  -0.25000000 -0.37500000  0.50000000       0.008
   0.50000000  0.12500000  0.25000000       0.008
   0.12500000 -0.12500000 -0.37500000       0.008
  -0.37500000  0.12500000 -0.12500000       0.008
  -0.12500000 -0.37500000  0.12500000       0.008
  -0.37500000 -0.37500000  0.12500000       0.008
   0.12500000 -0.37500000 -0.37500000       0.008
  -0.37500000  0.12500000 -0.37500000       0.008
  -0.37500000  0.50000000  0.00000000       0.008
  -0.37500000  0.00000000  0.50000000       0.008
   0.12500000  0.50000000  0.50000000       0.008
   0.50000000  0.50000000 -0.12500000       0.008
   0.00000000  0.50000000  0.37500000       0.008
   0.50000000  0.00000000  0.37500000       0.008
   0.50000000 -0.37500000  0.00000000       0.008
   0.50000000  0.12500000  0.50000000       0.008
   0.00000000 -0.37500000  0.50000000       0.008
   0.37500000  0.37500000  0.37500000       0.008
   0.37500000  0.00000000  0.00000000       0.008
   0.00000000  0.00000000 -0.37500000       0.008
   0.00000000  0.37500000  0.00000000       0.008
  -0.37500000  0.37500000  0.37500000       0.008
   0.37500000 -0.37500000  0.37500000       0.008
   0.37500000  0.37500000 -0.37500000       0.008
   0.37500000  0.00000000 -0.25000000       0.008
  -0.37500000  0.25000000  0.25000000       0.008
   0.37500000 -0.25000000  0.00000000       0.008
   0.00000000  0.25000000 -0.37500000       0.008
   0.25000000  0.00000000 -0.37500000       0.008
  -0.25000000 -0.25000000  0.37500000       0.008
   0.25000000 -0.37500000  0.25000000       0.008
   0.00000000  0.37500000 -0.25000000       0.008
  -0.25000000  0.37500000  0.00000000       0.008

 position of ions in fractional coordinates (direct lattice) 
   0.78000000  0.77000000  0.73000000
   0.60000000  0.30000000  0.40000000

 position of ions in cartesian coordinates  (Angst):
   4.10154600  4.12888964  4.23826420
   1.91405480  2.73436400  2.46092760



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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:     495
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:     495
 k-point  3 :   0.0000 0.0000-0.1250  plane waves:     495
 k-point  4 :   0.0000 0.1250 0.0000  plane waves:     495
 k-point  5 :   0.3750 0.1250 0.1250  plane waves:     489
 k-point  6 :   0.1250 0.3750 0.1250  plane waves:     489
 k-point  7 :   0.1250 0.1250 0.3750  plane waves:     489
 k-point  8 :   0.1250 0.0000-0.2500  plane waves:     489
 k-point  9 :   0.3750 0.2500 0.2500  plane waves:     489
 k-point 10 :   0.1250-0.2500 0.0000  plane waves:     489
 k-point 11 :   0.0000 0.2500-0.1250  plane waves:     489
 k-point 12 :   0.2500 0.0000-0.1250  plane waves:     489
 k-point 13 :  -0.2500-0.2500-0.3750  plane waves:     489
 k-point 14 :   0.2500 0.3750 0.2500  plane waves:     489
 k-point 15 :   0.0000 0.1250-0.2500  plane waves:     489
 k-point 16 :  -0.2500 0.1250 0.0000  plane waves:     489
 k-point 17 :  -0.3750 0.1250 0.1250  plane waves:     475
 k-point 18 :   0.1250-0.3750 0.1250  plane waves:     475
 k-point 19 :   0.1250 0.1250-0.3750  plane waves:     475
 k-point 20 :   0.1250 0.0000 0.5000  plane waves:     475
 k-point 21 :  -0.3750 0.5000 0.5000  plane waves:     475
 k-point 22 :   0.1250 0.5000 0.0000  plane waves:     475
 k-point 23 :   0.0000 0.5000-0.1250  plane waves:     475
 k-point 24 :   0.5000 0.0000-0.1250  plane waves:     475
 k-point 25 :   0.5000 0.5000 0.3750  plane waves:     475
 k-point 26 :   0.5000-0.3750 0.5000  plane waves:     475
 k-point 27 :   0.0000 0.1250 0.5000  plane waves:     475
 k-point 28 :   0.5000 0.1250 0.0000  plane waves:     475
 k-point 29 :  -0.1250 0.1250 0.1250  plane waves:     489
 k-point 30 :   0.1250-0.1250 0.1250  plane waves:     489
 k-point 31 :   0.1250 0.1250-0.1250  plane waves:     489
 k-point 32 :   0.1250 0.0000 0.2500  plane waves:     489
 k-point 33 :  -0.1250-0.2500-0.2500  plane waves:     489
 k-point 34 :   0.1250 0.2500 0.0000  plane waves:     489
 k-point 35 :   0.0000-0.2500-0.1250  plane waves:     489
 k-point 36 :  -0.2500 0.0000-0.1250  plane waves:     489
 k-point 37 :   0.2500 0.2500 0.1250  plane waves:     489
 k-point 38 :  -0.2500-0.1250-0.2500  plane waves:     489
 k-point 39 :   0.0000 0.1250 0.2500  plane waves:     489
 k-point 40 :   0.2500 0.1250 0.0000  plane waves:     489
 k-point 41 :   0.3750 0.3750 0.1250  plane waves:     482
 k-point 42 :   0.1250 0.3750 0.3750  plane waves:     482
 k-point 43 :   0.3750 0.1250 0.3750  plane waves:     482
 k-point 44 :   0.3750 0.2500 0.0000  plane waves:     482
 k-point 45 :   0.3750 0.0000 0.2500  plane waves:     482
 k-point 46 :   0.1250-0.2500-0.2500  plane waves:     482
 k-point 47 :   0.2500 0.2500-0.1250  plane waves:     482
 k-point 48 :   0.0000-0.2500-0.3750  plane waves:     482
 k-point 49 :  -0.2500 0.0000-0.3750  plane waves:     482
 k-point 50 :   0.2500 0.3750 0.0000  plane waves:     482
 k-point 51 :  -0.2500 0.1250-0.2500  plane waves:     482
 k-point 52 :   0.0000 0.3750 0.2500  plane waves:     482
 k-point 53 :  -0.3750 0.3750 0.1250  plane waves:     479
 k-point 54 :   0.1250-0.3750 0.3750  plane waves:     479
 k-point 55 :   0.3750 0.1250-0.3750  plane waves:     479
 k-point 56 :   0.3750 0.2500-0.2500  plane waves:     479
 k-point 57 :  -0.3750 0.2500 0.5000  plane waves:     479
 k-point 58 :   0.1250 0.5000-0.2500  plane waves:     479
 k-point 59 :   0.2500 0.5000-0.1250  plane waves:     479
 k-point 60 :   0.2500-0.2500-0.3750  plane waves:     479
 k-point 61 :   0.5000-0.2500 0.3750  plane waves:     479
 k-point 62 :   0.5000-0.3750 0.2500  plane waves:     479
 k-point 63 :  -0.2500 0.1250 0.5000  plane waves:     479
 k-point 64 :  -0.2500 0.3750 0.2500  plane waves:     479
 k-point 65 :  -0.1250 0.2500 0.5000  plane waves:     479
 k-point 66 :  -0.3750 0.2500-0.2500  plane waves:     479
 k-point 67 :   0.3750 0.5000-0.2500  plane waves:     479
 k-point 68 :   0.2500 0.5000-0.3750  plane waves:     479
 k-point 69 :   0.5000-0.2500 0.1250  plane waves:     479
 k-point 70 :   0.2500-0.2500 0.3750  plane waves:     479
 k-point 71 :   0.5000-0.1250 0.2500  plane waves:     479
 k-point 72 :  -0.2500-0.3750 0.2500  plane waves:     479
 k-point 73 :  -0.2500 0.3750 0.5000  plane waves:     479
 k-point 74 :   0.3750-0.1250-0.3750  plane waves:     479
 k-point 75 :  -0.3750 0.3750-0.1250  plane waves:     479
 k-point 76 :  -0.1250-0.3750 0.3750  plane waves:     479
 k-point 77 :  -0.1250 0.3750 0.1250  plane waves:     482
 k-point 78 :   0.1250-0.1250 0.3750  plane waves:     482
 k-point 79 :   0.3750 0.1250-0.1250  plane waves:     482
 k-point 80 :   0.3750 0.2500 0.5000  plane waves:     482
 k-point 81 :  -0.1250 0.5000-0.2500  plane waves:     482
 k-point 82 :   0.1250 0.2500-0.2500  plane waves:     482
 k-point 83 :   0.2500-0.2500-0.1250  plane waves:     482
 k-point 84 :   0.5000-0.2500-0.3750  plane waves:     482
 k-point 85 :   0.2500 0.5000 0.1250  plane waves:     482
 k-point 86 :  -0.2500-0.1250 0.5000  plane waves:     482
 k-point 87 :  -0.2500 0.1250 0.2500  plane waves:     482
 k-point 88 :   0.5000 0.3750 0.2500  plane waves:     482
 k-point 89 :  -0.1250 0.2500-0.2500  plane waves:     482
 k-point 90 :  -0.3750 0.5000-0.2500  plane waves:     482
 k-point 91 :   0.1250 0.2500 0.5000  plane waves:     482
 k-point 92 :   0.5000-0.2500-0.1250  plane waves:     482
 k-point 93 :   0.2500-0.2500 0.1250  plane waves:     482
 k-point 94 :   0.2500 0.5000 0.3750  plane waves:     482
 k-point 95 :  -0.2500-0.1250 0.2500  plane waves:     482
 k-point 96 :  -0.2500-0.3750 0.5000  plane waves:     482
 k-point 97 :   0.5000 0.1250 0.2500  plane waves:     482
 k-point 98 :   0.1250-0.1250-0.3750  plane waves:     482
 k-point 99 :  -0.3750 0.1250-0.1250  plane waves:     482
 k-point ** :  -0.1250-0.3750 0.1250  plane waves:     482
 k-point ** :  -0.3750-0.3750 0.1250  plane waves:     476
 k-point ** :   0.1250-0.3750-0.3750  plane waves:     476
 k-point ** :  -0.3750 0.1250-0.3750  plane waves:     476
 k-point ** :  -0.3750 0.5000 0.0000  plane waves:     476
 k-point ** :  -0.3750 0.0000 0.5000  plane waves:     476
 k-point ** :   0.1250 0.5000 0.5000  plane waves:     476
 k-point ** :   0.5000 0.5000-0.1250  plane waves:     476
 k-point ** :   0.0000 0.5000 0.3750  plane waves:     476
 k-point ** :   0.5000 0.0000 0.3750  plane waves:     476
 k-point ** :   0.5000-0.3750 0.0000  plane waves:     476
 k-point ** :   0.5000 0.1250 0.5000  plane waves:     476
 k-point ** :   0.0000-0.3750 0.5000  plane waves:     476
 k-point ** :   0.3750 0.3750 0.3750  plane waves:     483
 k-point ** :   0.3750 0.0000 0.0000  plane waves:     483
 k-point ** :   0.0000 0.0000-0.3750  plane waves:     483
 k-point ** :   0.0000 0.3750 0.0000  plane waves:     483
 k-point ** :  -0.3750 0.3750 0.3750  plane waves:     481
 k-point ** :   0.3750-0.3750 0.3750  plane waves:     481
 k-point ** :   0.3750 0.3750-0.3750  plane waves:     481
 k-point ** :   0.3750 0.0000-0.2500  plane waves:     481
 k-point ** :  -0.3750 0.2500 0.2500  plane waves:     481
 k-point ** :   0.3750-0.2500 0.0000  plane waves:     481
 k-point ** :   0.0000 0.2500-0.3750  plane waves:     481
 k-point ** :   0.2500 0.0000-0.3750  plane waves:     481
 k-point ** :  -0.2500-0.2500 0.3750  plane waves:     481
 k-point ** :   0.2500-0.3750 0.2500  plane waves:     481
 k-point ** :   0.0000 0.3750-0.2500  plane waves:     481
 k-point ** :  -0.2500 0.3750 0.0000  plane waves:     481

 maximum and minimum number of plane-waves per node :       137      106

 maximum number of plane-waves:       495
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    5
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 real space projection operators:
  total allocation   :        534.88 KBytes
  max/ min on nodes  :        133.94        133.50


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    35065. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        314. kBytes
   fftplans  :       1065. kBytes
   grid      :       1504. kBytes
   one-center:          3. kBytes
   wavefun   :       2179. kBytes

     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1070
 Maximum index for augmentation-charges         2741 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0000: real time    0.0007


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


    POTLOK:  cpu time    0.0312: real time    0.0141
    SETDIJ:  cpu time    0.0625: real time    0.0653
     EDDAV:  cpu time    0.4219: real time    0.4228
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5036

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.6422089E+01  (-0.2553182E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -12.72510621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.63755638
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00073530
  eigenvalues    EBANDS =        11.74102155
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.42208910 eV

  energy without entropy =        6.42282440  energy(sigma->0) =        6.42245675


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




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


     EDDAV:  cpu time    0.5938: real time    0.5955
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5968

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1340566E+02  (-0.1316834E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -12.72510621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.63755638
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00116426
  eigenvalues    EBANDS =        -1.66421068
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.98357209 eV

  energy without entropy =       -6.98240783  energy(sigma->0) =       -6.98298996


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




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


     EDDAV:  cpu time    0.5625: real time    0.5634
       DOS:  cpu time    0.0156: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5649

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1870794E+00  (-0.1865617E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -12.72510621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.63755638
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00115187
  eigenvalues    EBANDS =        -1.85130247
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.17065149 eV

  energy without entropy =       -7.16949962  energy(sigma->0) =       -7.17007556


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




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


     EDDAV:  cpu time    0.7031: real time    0.7062
       DOS:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.7031: real time    0.7076

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.7340585E-03  (-0.7340018E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -12.72510621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.63755638
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00114604
  eigenvalues    EBANDS =        -1.85204236
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.17138555 eV

  energy without entropy =       -7.17023951  energy(sigma->0) =       -7.17081253


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




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


     EDDAV:  cpu time    0.5625: real time    0.5573
       DOS:  cpu time    0.0000: real time    0.0025
    CHARGE:  cpu time    0.0156: real time    0.0246
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5849

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4412238E-06  (-0.4409094E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5113995 magnetization 

 Broyden mixing:
  rms(total) = 0.64339E+00    rms(broyden)= 0.64338E+00
  rms(prec ) = 0.14206E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -12.72510621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.63755638
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00114605
  eigenvalues    EBANDS =        -1.85204280
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.17138599 eV

  energy without entropy =       -7.17023995  energy(sigma->0) =       -7.17081297


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




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


    POTLOK:  cpu time    0.0156: real time    0.0127
    SETDIJ:  cpu time    0.0625: real time    0.0628
    EDDIAG:  cpu time    0.0938: real time    0.1009
  RMM-DIIS:  cpu time    0.3438: real time    0.3361
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0469: real time    0.0332
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5496

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.5620907E+00  (-0.5262287E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5042636 magnetization 

 Broyden mixing:
  rms(total) = 0.37130E+00    rms(broyden)= 0.37130E+00
  rms(prec ) = 0.65747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1755
  2.1755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -14.95024853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.35118101
  PAW double counting   =       435.03307873     -400.05394350
  entropy T*S    EENTRO =        -0.00120629
  eigenvalues    EBANDS =         0.85630355
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.60929525 eV

  energy without entropy =       -6.60808896  energy(sigma->0) =       -6.60869210


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




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


    POTLOK:  cpu time    0.0000: real time    0.0127
    SETDIJ:  cpu time    0.0781: real time    0.0675
    EDDIAG:  cpu time    0.1094: real time    0.1200
  RMM-DIIS:  cpu time    0.2969: real time    0.3160
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0238
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5436

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1024374E+00  (-0.3037158E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4991334 magnetization 

 Broyden mixing:
  rms(total) = 0.11710E+00    rms(broyden)= 0.11710E+00
  rms(prec ) = 0.17915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9209
  1.6015  2.2403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -16.84129292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07890376
  PAW double counting   =       867.74307353     -832.94073680
  entropy T*S    EENTRO =        -0.00100908
  eigenvalues    EBANDS =         2.75410936
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50685787 eV

  energy without entropy =       -6.50584879  energy(sigma->0) =       -6.50635333


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




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


    POTLOK:  cpu time    0.0156: real time    0.0124
    SETDIJ:  cpu time    0.0625: real time    0.0606
    EDDIAG:  cpu time    0.0938: real time    0.0941
  RMM-DIIS:  cpu time    0.3438: real time    0.3394
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0208
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5307

 eigenvalue-minimisations  :  2058
 total energy-change (2. order) : 0.4829009E-02  (-0.1451214E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4994564 magnetization 

 Broyden mixing:
  rms(total) = 0.13000E-01    rms(broyden)= 0.12999E-01
  rms(prec ) = 0.24715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8276
  2.3555  1.5637  1.5637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -17.01836718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.01000133
  PAW double counting   =      1094.21548075    -1059.44901302
  entropy T*S    EENTRO =        -0.00107155
  eigenvalues    EBANDS =         2.90304168
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50202886 eV

  energy without entropy =       -6.50095731  energy(sigma->0) =       -6.50149309


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




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


    POTLOK:  cpu time    0.0156: real time    0.0128
    SETDIJ:  cpu time    0.0625: real time    0.0668
    EDDIAG:  cpu time    0.1406: real time    0.1385
  RMM-DIIS:  cpu time    0.3594: real time    0.3595
    ORTHCH:  cpu time    0.0000: real time    0.0016
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0226
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6094: real time    0.6040

 eigenvalue-minimisations  :  2063
 total energy-change (2. order) :-0.1044226E-03  (-0.7043029E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4997278 magnetization 

 Broyden mixing:
  rms(total) = 0.70764E-02    rms(broyden)= 0.70764E-02
  rms(prec ) = 0.11591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9297
  1.1417  1.5127  2.5322  2.5322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -17.03271130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00063322
  PAW double counting   =      1112.88856852    -1078.12576222
  entropy T*S    EENTRO =        -0.00106122
  eigenvalues    EBANDS =         2.91156437
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50213328 eV

  energy without entropy =       -6.50107206  energy(sigma->0) =       -6.50160267


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




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


    POTLOK:  cpu time    0.0156: real time    0.0120
    SETDIJ:  cpu time    0.0469: real time    0.0615
    EDDIAG:  cpu time    0.0938: real time    0.0935
  RMM-DIIS:  cpu time    0.3125: real time    0.3082
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0156: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0207
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.4994

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.9216253E-05  (-0.1129097E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4999494 magnetization 

 Broyden mixing:
  rms(total) = 0.29360E-02    rms(broyden)= 0.29359E-02
  rms(prec ) = 0.40176E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9724
  1.0010  2.9140  1.5506  2.1983  2.1983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -17.00715241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00068390
  PAW double counting   =      1105.85583827    -1071.09221279
  entropy T*S    EENTRO =        -0.00106125
  eigenvalues    EBANDS =         2.88522780
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50214250 eV

  energy without entropy =       -6.50108124  energy(sigma->0) =       -6.50161187


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




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


    POTLOK:  cpu time    0.0156: real time    0.0124
    SETDIJ:  cpu time    0.0469: real time    0.0596
    EDDIAG:  cpu time    0.0938: real time    0.0874
  RMM-DIIS:  cpu time    0.3438: real time    0.3454
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0246
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5330

 eigenvalue-minimisations  :  2049
 total energy-change (2. order) :-0.4786208E-05  (-0.1244606E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4999400 magnetization 

 Broyden mixing:
  rms(total) = 0.64572E-03    rms(broyden)= 0.64572E-03
  rms(prec ) = 0.13627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8281
  2.8024  2.4868  2.1090  1.4861  1.0167  1.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -17.01870507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99859645
  PAW double counting   =      1102.44504617    -1067.68298815
  entropy T*S    EENTRO =        -0.00106154
  eigenvalues    EBANDS =         2.89625596
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50214728 eV

  energy without entropy =       -6.50108574  energy(sigma->0) =       -6.50161651


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




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


    POTLOK:  cpu time    0.0156: real time    0.0124
    SETDIJ:  cpu time    0.0625: real time    0.0591
    EDDIAG:  cpu time    0.0781: real time    0.0861
  RMM-DIIS:  cpu time    0.2656: real time    0.2606
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4219: real time    0.4213

 eigenvalue-minimisations  :  1484
 total energy-change (2. order) : 0.7001366E-06  (-0.1334579E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4999400 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -218.56496444
  -Hartree energ DENC   =       -17.01943096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99872228
  PAW double counting   =      1100.97215059    -1066.20996006
  entropy T*S    EENTRO =        -0.00106059
  eigenvalues    EBANDS =         2.89697493
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50214658 eV

  energy without entropy =       -6.50108600  energy(sigma->0) =       -6.50161629


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.0270       2 -84.0270



 E-fermi :   5.6161     XC(G=0):  -9.3860     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.5288      2.00000
      2       2.6267      2.00000
      3       4.6904      2.00000
      4       6.2397      0.00000
      5       6.8792      0.00000
      6       7.5331      0.00000
      7      10.2412      0.00000
      8      11.0184      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5174      2.00000
      2       2.5699      2.00000
      3       4.4206      2.00000
      4       6.0522      0.00000
      5       6.9523      0.00000
      6       8.9964      0.00000
      7       9.7962      0.00000
      8      10.8719      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.4941      2.00000
      2       2.0572      2.00000
      3       5.5821      1.66286
      4       5.9619      0.00000
      5       6.4918      0.00000
      6       8.9300      0.00000
      7       9.3526      0.00000
      8      10.9194      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4833      2.00000
      2       1.8974      2.00000
      3       5.4724      1.99995
      4       5.7849      0.00000
      5       7.7882      0.00000
      6       8.6025      0.00000
      7       9.1345      0.00000
      8      10.4928      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.7293      2.00000
      2       1.4461      2.00000
      3       2.7663      2.00000
      4       4.1262      2.00000
      5       6.7518      0.00000
      6       9.3621      0.00000
      7      10.8748      0.00000
      8      11.0520      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.5105      2.00000
      2      -0.1973      2.00000
      3       3.7383      2.00000
      4       4.8089      2.00000
      5       8.1939      0.00000
      6       8.8906      0.00000
      7       9.7082      0.00000
      8      10.8516      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.5856      2.00000
      2       0.1901      2.00000
      3       3.7120      2.00000
      4       4.9433      2.00000
      5       6.3904      0.00000
      6       8.8308      0.00000
      7      10.3945      0.00000
      8      11.6839      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.5581      2.00000
      2       0.1672      2.00000
      3       3.0626      2.00000
      4       5.9508      0.00000
      5       6.3947      0.00000
      6       8.3293      0.00000
      7      10.5046      0.00000
      8      11.7160      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7719      2.00000
      2       1.8803      2.00000
      3       2.7366      2.00000
      4       3.8867      2.00000
      5       6.7338      0.00000
      6       8.5785      0.00000
      7      10.4635      0.00000
      8      11.5210      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4687      2.00000
      2      -0.3213      2.00000
      3       3.3071      2.00000
      4       5.5770      1.73088
      5       7.6201      0.00000
      6       9.4573      0.00000
      7       9.6110      0.00000
      8      11.4508      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.3695      2.00000
      2      -0.7439      2.00000
      3       3.6640      2.00000
      4       5.8183      0.00000
      5       7.7946      0.00000
      6       8.4960      0.00000
      7      10.5186      0.00000
      8      11.1476      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.6565      2.00000
      2       1.4273      2.00000
      3       1.6761      2.00000
      4       5.9783      0.00000
      5       6.5792      0.00000
      6       8.3795      0.00000
      7      10.8431      0.00000
      8      10.9283      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.7261      2.00000
      2       1.5703      2.00000
      3       2.1968      2.00000
      4       5.4112      2.00000
      5       6.2942      0.00000
      6       8.1633      0.00000
      7      10.4140      0.00000
      8      11.2554      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.7023      2.00000
      2       1.2681      2.00000
      3       2.2673      2.00000
      4       5.4786      1.99990
      5       7.1970      0.00000
      6       7.7752      0.00000
      7       9.8769      0.00000
      8      11.2903      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4239      2.00000
      2      -0.5277      2.00000
      3       3.5847      2.00000
      4       6.0989      0.00000
      5       7.2217      0.00000
      6       7.7461      0.00000
      7      10.7790      0.00000
      8      11.6549      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6203      2.00000
      2       0.7395      2.00000
      3       2.2614      2.00000
      4       5.8503      0.00000
      5       7.2039      0.00000
      6       8.3778      0.00000
      7      10.3708      0.00000
      8      11.4838      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9532      2.00000
      2      -0.3033      2.00000
      3       2.2142      2.00000
      4       4.5508      2.00000
      5       5.9490      0.00000
      6       9.0259      0.00000
      7      10.7541      0.00000
      8      12.3192      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.9634      2.00000
      2      -2.6907      2.00000
      3       3.7118      2.00000
      4       4.4005      2.00000
      5       7.6534      0.00000
      6       8.0966      0.00000
      7      11.4817      0.00000
      8      12.0643      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.4232      2.00000
      2      -1.9171      2.00000
      3       3.6110      2.00000
      4       4.7975      2.00000
      5       5.9474      0.00000
      6       8.0010      0.00000
      7      11.5416      0.00000
      8      12.8080      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.4113      2.00000
      2      -1.9241      2.00000
      3       3.2172      2.00000
      4       5.3221      2.00000
      5       6.2653      0.00000
      6       7.5512      0.00000
      7      11.5981      0.00000
      8      12.9099      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.1198      2.00000
      2       0.4102      2.00000
      3       2.1791      2.00000
      4       4.1252      2.00000
      5       5.9059      0.00000
      6       8.4880      0.00000
      7      10.2746      0.00000
      8      12.2323      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0102      2.00000
      2      -2.6150      2.00000
      3       3.3963      2.00000
      4       4.8104      2.00000
      5       7.1505      0.00000
      6       8.7312      0.00000
      7      11.0216      0.00000
      8      11.9145      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.1199      2.00000
      2      -2.4285      2.00000
      3       3.1421      2.00000
      4       4.7396      2.00000
      5       7.8968      0.00000
      6       8.9834      0.00000
      7      10.2308      0.00000
      8      10.8618      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.9205      2.00000
      2      -0.3115      2.00000
      3       1.7169      2.00000
      4       5.3580      2.00000
      5       6.7853      0.00000
      6       7.5984      0.00000
      7      10.6859      0.00000
      8      12.4818      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.0977      2.00000
      2       0.4332      2.00000
      3       1.6958      2.00000
      4       5.0587      2.00000
      5       5.9795      0.00000
      6       7.7686      0.00000
      7      10.2073      0.00000
      8      12.1670      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.0907      2.00000
      2       0.4794      2.00000
      3       1.5481      2.00000
      4       4.7360      2.00000
      5       7.2998      0.00000
      6       7.4885      0.00000
      7       9.2004      0.00000
      8      12.2261      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.4918      2.00000
      2      -1.7156      2.00000
      3       2.8835      2.00000
      4       4.9469      2.00000
      5       7.1084      0.00000
      6       8.1125      0.00000
      7      10.0357      0.00000
      8      11.9085      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9324      2.00000
      2      -0.2102      2.00000
      3       1.6101      2.00000
      4       5.1029      2.00000
      5       7.2127      0.00000
      6       7.9002      0.00000
      7       9.8239      0.00000
      8      12.4300      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0566      2.00000
      2       1.8859      2.00000
      3       2.9982      2.00000
      4       5.5113      1.99696
      5       6.0099      0.00000
      6       9.7940      0.00000
      7      10.6969      0.00000
      8      11.8074      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.9427      2.00000
      2       0.5137      2.00000
      3       4.2747      2.00000
      4       5.8191      0.00000
      5       7.3970      0.00000
      6       8.5343      0.00000
      7      10.0312      0.00000
      8      10.6502      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.9774      2.00000
      2       0.7651      2.00000
      3       4.4342      2.00000
      4       5.7871      0.00000
      5       6.2111      0.00000
      6       8.4402      0.00000
      7      10.3572      0.00000
      8      11.1215      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9793      2.00000
      2       0.7409      2.00000
      3       4.6150      2.00000
      4       5.2507      2.00000
      5       7.2158      0.00000
      6       8.0394      0.00000
      7      10.2344      0.00000
      8      10.5070      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -6.0917      2.00000
      2       2.1005      2.00000
      3       3.3907      2.00000
      4       4.8586      2.00000
      5       6.1042      0.00000
      6       9.0514      0.00000
      7      10.8023      0.00000
      8      11.0365      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9631      2.00000
      2       0.6189      2.00000
      3       4.6981      2.00000
      4       5.2567      2.00000
      5       7.1633      0.00000
      6       8.3327      0.00000
      7      10.2741      0.00000
      8      10.6858      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -6.0124      2.00000
      2       1.1085      2.00000
      3       4.1314      2.00000
      4       4.7723      2.00000
      5       7.0113      0.00000
      6       9.4664      0.00000
      7      10.2799      0.00000
      8      11.3133      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.0544      2.00000
      2       1.5878      2.00000
      3       3.3052      2.00000
      4       5.3712      2.00000
      5       7.7465      0.00000
      6       8.0850      0.00000
      7       9.6431      0.00000
      8      11.2839      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -6.0876      2.00000
      2       1.8652      2.00000
      3       3.4830      2.00000
      4       5.3054      2.00000
      5       6.5016      0.00000
      6       8.2641      0.00000
      7       9.9703      0.00000
      8      11.0748      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -6.0889      2.00000
      2       1.8945      2.00000
      3       3.5213      2.00000
      4       4.8461      2.00000
      5       7.4583      0.00000
      6       8.3338      0.00000
      7       9.5118      0.00000
      8      10.1093      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.0468      2.00000
      2       1.5362      2.00000
      3       3.7534      2.00000
      4       4.8521      2.00000
      5       6.4543      0.00000
      6       9.5888      0.00000
      7       9.9740      0.00000
      8      10.8662      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0727      2.00000
      2       1.9604      2.00000
      3       3.0610      2.00000
      4       5.2116      2.00000
      5       7.0021      0.00000
      6       8.8051      0.00000
      7       9.5998      0.00000
      8      10.7920      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.2387      2.00000
      2       0.4397      2.00000
      3       2.6806      2.00000
      4       4.1768      2.00000
      5       5.5857      1.60946
      6       8.1525      0.00000
      7      10.1391      0.00000
      8      12.6693      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.3002      2.00000
      2       1.2634      2.00000
      3       2.3289      2.00000
      4       3.2385      2.00000
      5       5.2954      2.00000
      6       9.2124      0.00000
      7      11.0968      0.00000
      8      12.3622      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.2227      2.00000
      2       0.3538      2.00000
      3       2.7324      2.00000
      4       3.7455      2.00000
      5       7.1131      0.00000
      6       7.4416      0.00000
      7      10.0400      0.00000
      8      11.3266      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2152      2.00000
      2       0.4964      2.00000
      3       2.1956      2.00000
      4       4.2624      2.00000
      5       6.7242      0.00000
      6       7.1998      0.00000
      7      10.4814      0.00000
      8      12.1402      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.1620      2.00000
      2       0.0748      2.00000
      3       2.4479      2.00000
      4       4.6895      2.00000
      5       6.0458      0.00000
      6       8.1842      0.00000
      7       9.8317      0.00000
      8      13.0062      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.2427      2.00000
      2       0.8527      2.00000
      3       2.1069      2.00000
      4       3.9853      2.00000
      5       5.1766      2.00000
      6       8.9564      0.00000
      7      12.0331      0.00000
      8      12.7850      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.0386      2.00000
      2      -0.5738      2.00000
      3       3.5694      2.00000
      4       4.5638      2.00000
      5       5.3284      2.00000
      6       7.5515      0.00000
      7      11.8556      0.00000
      8      12.5142      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.2297      2.00000
      2       0.9532      2.00000
      3       1.7575      2.00000
      4       3.9021      2.00000
      5       6.0619      0.00000
      6       8.4763      0.00000
      7      11.1486      0.00000
      8      11.6813      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0201      2.00000
      2      -0.6503      2.00000
      3       3.3715      2.00000
      4       4.5992      2.00000
      5       5.8923      0.00000
      6       7.6739      0.00000
      7      10.9887      0.00000
      8      12.3160      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2      -0.6855      2.00000
      3       3.6867      2.00000
      4       4.1039      2.00000
      5       6.3461      0.00000
      6       7.1736      0.00000
      7      11.6493      0.00000
      8      12.7457      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -4.9467      2.00000
      2      -0.9011      2.00000
      3       3.4315      2.00000
      4       4.6104      2.00000
      5       6.3194      0.00000
      6       7.3733      0.00000
      7      11.7661      0.00000
      8      12.6187      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1700      2.00000
      2       0.2414      2.00000
      3       2.4805      2.00000
      4       3.8452      2.00000
      5       6.1956      0.00000
      6       8.4418      0.00000
      7      11.6806      0.00000
      8      12.1454      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2620      2.00000
      2      -0.4512      2.00000
      3       1.0333      2.00000
      4       3.0028      2.00000
      5       7.2269      0.00000
      6       8.4710      0.00000
      7      10.3685      0.00000
      8      12.8194      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.9754      2.00000
      2      -1.3352      2.00000
      3       1.3380      2.00000
      4       3.1800      2.00000
      5       7.9394      0.00000
      6       8.5843      0.00000
      7      10.6249      0.00000
      8      11.7921      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.8681      2.00000
      2      -1.7261      2.00000
      3       2.0286      2.00000
      4       3.1497      2.00000
      5       6.8222      0.00000
      6       8.5170      0.00000
      7      10.9467      0.00000
      8      13.0488      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.9251      2.00000
      2      -1.6344      2.00000
      3       2.3974      2.00000
      4       2.7589      2.00000
      5       6.5549      0.00000
      6       8.4159      0.00000
      7      11.5439      0.00000
      8      13.1376      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.2759      2.00000
      2      -0.5969      2.00000
      3       1.5691      2.00000
      4       2.5800      2.00000
      5       7.6661      0.00000
      6       8.4133      0.00000
      7       9.8160      0.00000
      8      13.3224      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.9678      2.00000
      2      -1.3037      2.00000
      3       1.1644      2.00000
      4       3.3655      2.00000
      5       7.5545      0.00000
      6       8.9545      0.00000
      7      10.6072      0.00000
      8      11.7615      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7304      2.00000
      2      -1.9162      2.00000
      3       1.6841      2.00000
      4       3.4400      2.00000
      5       7.1959      0.00000
      6       8.6371      0.00000
      7      11.3647      0.00000
      8      11.8082      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.3729      2.00000
      2       0.0099      2.00000
      3       1.1406      2.00000
      4       2.5377      2.00000
      5       6.1071      0.00000
      6       9.5046      0.00000
      7      11.5445      0.00000
      8      12.7121      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1098      2.00000
      2      -1.1388      2.00000
      3       1.6239      2.00000
      4       3.0836      2.00000
      5       7.3983      0.00000
      6       8.4896      0.00000
      7      10.5346      0.00000
      8      11.6927      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.1540      2.00000
      2      -1.0293      2.00000
      3       1.6095      2.00000
      4       3.1822      2.00000
      5       6.5024      0.00000
      6       8.9744      0.00000
      7      11.1431      0.00000
      8      11.7036      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.7696      2.00000
      2      -1.8369      2.00000
      3       1.5669      2.00000
      4       3.6800      2.00000
      5       6.6258      0.00000
      6       9.3359      0.00000
      7      10.7061      0.00000
      8      12.1878      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.3651      2.00000
      2      -0.0531      2.00000
      3       1.1968      2.00000
      4       2.5371      2.00000
      5       6.0392      0.00000
      6      10.2118      0.00000
      7      11.0897      0.00000
      8      12.0713      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0558      2.00000
      2      -0.9887      2.00000
      3       0.8867      2.00000
      4       3.4478      2.00000
      5       7.6179      0.00000
      6       8.5147      0.00000
      7      10.7257      0.00000
      8      11.9557      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.6057      2.00000
      2      -2.2009      2.00000
      3       2.4742      2.00000
      4       2.7789      2.00000
      5       7.3969      0.00000
      6       8.4632      0.00000
      7      11.3473      0.00000
      8      12.3058      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.3679      2.00000
      2      -0.2451      2.00000
      3       1.5771      2.00000
      4       2.4524      2.00000
      5       6.3828      0.00000
      6       9.3640      0.00000
      7       9.9352      0.00000
      8      13.3826      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -4.4687      2.00000
      2       0.6372      2.00000
      3       1.1383      2.00000
      4       1.9878      2.00000
      5       5.9776      0.00000
      6      10.2032      0.00000
      7      10.5674      0.00000
      8      12.4817      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0224      2.00000
      2      -1.2012      2.00000
      3       1.1066      2.00000
      4       3.6914      2.00000
      5       7.1857      0.00000
      6       8.2949      0.00000
      7      11.2059      0.00000
      8      12.1623      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.6305      2.00000
      2      -2.1377      2.00000
      3       2.1373      2.00000
      4       3.0335      2.00000
      5       7.4153      0.00000
      6       8.7868      0.00000
      7      10.6508      0.00000
      8      12.4207      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9584      2.00000
      2      -1.3989      2.00000
      3       1.2253      2.00000
      4       3.8549      2.00000
      5       6.5537      0.00000
      6       9.2212      0.00000
      7      11.0243      0.00000
      8      11.8408      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9253      2.00000
      2      -1.5992      2.00000
      3       2.0116      2.00000
      4       3.0951      2.00000
      5       6.3554      0.00000
      6       9.2531      0.00000
      7      11.1239      0.00000
      8      11.8538      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.4190      2.00000
      2       0.1682      2.00000
      3       1.3172      2.00000
      4       2.2100      2.00000
      5       6.1888      0.00000
      6       9.8065      0.00000
      7      11.3028      0.00000
      8      12.3818      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.2242      2.00000
      2      -0.6835      2.00000
      3       1.2405      2.00000
      4       3.0851      2.00000
      5       6.8596      0.00000
      6       9.1222      0.00000
      7       9.7953      0.00000
      8      13.7341      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -3.7203      2.00000
      2      -1.9917      2.00000
      3       2.0910      2.00000
      4       3.0798      2.00000
      5       7.4033      0.00000
      6       8.3385      0.00000
      7      11.1751      0.00000
      8      12.6444      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.1244      2.00000
      2      -0.8576      2.00000
      3       1.0467      2.00000
      4       3.1830      2.00000
      5       7.3435      0.00000
      6       8.9822      0.00000
      7      10.4341      0.00000
      8      11.6129      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.6648      2.00000
      2      -1.0812      2.00000
      3       2.1474      2.00000
      4       4.3845      2.00000
      5       7.7086      0.00000
      6       9.3147      0.00000
      7      10.1159      0.00000
      8      11.1496      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.4955      2.00000
      2      -1.5672      2.00000
      3       2.4148      2.00000
      4       5.0301      2.00000
      5       6.8578      0.00000
      6       8.8665      0.00000
      7      10.9565      0.00000
      8      11.1984      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.9021      2.00000
      2       0.2136      2.00000
      3       0.9516      2.00000
      4       5.0296      2.00000
      5       7.0218      0.00000
      6       8.3069      0.00000
      7      10.3472      0.00000
      8      11.0910      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.0029      2.00000
      2       0.3434      2.00000
      3       1.4663      2.00000
      4       4.3033      2.00000
      5       7.0088      0.00000
      6       8.8617      0.00000
      7       9.5432      0.00000
      8      10.8468      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.7198      2.00000
      2      -0.9908      2.00000
      3       2.5399      2.00000
      4       3.8004      2.00000
      5       8.3298      0.00000
      6       8.9161      0.00000
      7       9.6864      0.00000
      8      11.5363      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.5275      2.00000
      2      -1.5156      2.00000
      3       2.6343      2.00000
      4       4.6968      2.00000
      5       6.6718      0.00000
      6       8.8570      0.00000
      7      10.7437      0.00000
      8      11.8108      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.9210      2.00000
      2       0.0047      2.00000
      3       1.5465      2.00000
      4       4.2580      2.00000
      5       6.4753      0.00000
      6       9.4472      0.00000
      7      10.7295      0.00000
      8      12.4704      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1098      2.00000
      2       1.1585      2.00000
      3       1.5600      2.00000
      4       3.0411      2.00000
      5       7.1724      0.00000
      6       8.7326      0.00000
      7       9.8630      0.00000
      8      11.5184      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.6185      2.00000
      2      -1.3483      2.00000
      3       3.0896      2.00000
      4       3.7606      2.00000
      5       7.8538      0.00000
      6       8.4696      0.00000
      7      10.3320      0.00000
      8      11.7262      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.7514      2.00000
      2      -0.9798      2.00000
      3       3.1327      2.00000
      4       3.6781      2.00000
      5       7.0636      0.00000
      6       7.8974      0.00000
      7      10.9962      0.00000
      8      12.2056      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.9653      2.00000
      2       0.4163      2.00000
      3       1.2234      2.00000
      4       4.2882      2.00000
      5       6.3256      0.00000
      6       8.7418      0.00000
      7      11.5497      0.00000
      8      12.6613      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1285      2.00000
      2       1.1383      2.00000
      3       1.9407      2.00000
      4       2.7941      2.00000
      5       6.5170      0.00000
      6       8.6193      0.00000
      7      10.5351      0.00000
      8      12.5868      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.3635      2.00000
      2      -1.8840      2.00000
      3       2.7308      2.00000
      4       4.5603      2.00000
      5       7.7022      0.00000
      6       8.7110      0.00000
      7      10.7520      0.00000
      8      11.5981      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9727      2.00000
      2       0.1353      2.00000
      3       1.5373      2.00000
      4       4.5305      2.00000
      5       6.7257      0.00000
      6       9.3301      0.00000
      7       9.6227      0.00000
      8      10.7084      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.8676      2.00000
      2      -0.4277      2.00000
      3       2.2487      2.00000
      4       3.8544      2.00000
      5       6.8515      0.00000
      6       9.4571      0.00000
      7       9.9635      0.00000
      8      11.1514      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.0659      2.00000
      2       0.8942      2.00000
      3       1.4947      2.00000
      4       3.3125      2.00000
      5       6.8756      0.00000
      6       9.0062      0.00000
      7      10.1389      0.00000
      8      11.9137      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.5172      2.00000
      2      -1.5591      2.00000
      3       2.6840      2.00000
      4       4.4257      2.00000
      5       7.4901      0.00000
      6       8.6036      0.00000
      7      10.9383      0.00000
      8      11.7779      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.0366      2.00000
      2       0.6003      2.00000
      3       1.4921      2.00000
      4       3.7538      2.00000
      5       6.6325      0.00000
      6       9.2547      0.00000
      7      10.7270      0.00000
      8      11.2842      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.7136      2.00000
      2      -1.0195      2.00000
      3       2.5294      2.00000
      4       4.4686      2.00000
      5       6.7269      0.00000
      6       7.8650      0.00000
      7      11.4485      0.00000
      8      12.4422      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.0845      2.00000
      2       1.1164      2.00000
      3       1.3277      2.00000
      4       3.5161      2.00000
      5       6.1690      0.00000
      6       8.8575      0.00000
      7      11.2258      0.00000
      8      12.4118      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.0430      2.00000
      2       0.4592      2.00000
      3       1.9754      2.00000
      4       3.2930      2.00000
      5       7.0095      0.00000
      6       8.4894      0.00000
      7      10.4240      0.00000
      8      13.3654      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.8104      2.00000
      2      -0.4864      2.00000
      3       1.7002      2.00000
      4       4.5479      2.00000
      5       7.1358      0.00000
      6       8.7073      0.00000
      7      10.3878      0.00000
      8      11.2401      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.8273      2.00000
      2      -0.3836      2.00000
      3       1.4103      2.00000
      4       5.2249      2.00000
      5       6.7388      0.00000
      6       9.2776      0.00000
      7      10.0613      0.00000
      8      10.8943      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.4118      2.00000
      2      -1.7699      2.00000
      3       2.5919      2.00000
      4       4.6995      2.00000
      5       7.4684      0.00000
      6       8.8519      0.00000
      7      10.5534      0.00000
      8      11.6292      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.0013      2.00000
      2      -1.6073      2.00000
      3       2.9742      2.00000
      4       3.4945      2.00000
      5       4.8444      2.00000
      6       7.1392      0.00000
      7      12.8780      0.00000
      8      14.4758      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.4403      2.00000
      2       0.0030      2.00000
      3       1.6913      2.00000
      4       2.8737      2.00000
      5       4.7205      2.00000
      6       8.2885      0.00000
      7      13.4286      0.00000
      8      14.2016      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7457      2.00000
      2      -2.0817      2.00000
      3       3.0345      2.00000
      4       3.2899      2.00000
      5       5.8647      0.00000
      6       6.8401      0.00000
      7      12.8722      0.00000
      8      14.0789      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9369      2.00000
      2      -1.7109      2.00000
      3       2.5879      2.00000
      4       3.5954      2.00000
      5       5.8892      0.00000
      6       6.4959      0.00000
      7      13.1936      0.00000
      8      14.5376      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8533      2.00000
      2      -1.8774      2.00000
      3       2.4623      2.00000
      4       4.4028      2.00000
      5       4.7878      2.00000
      6       7.3105      0.00000
      7      12.2696      0.00000
      8      14.0971      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.4832      2.00000
      2       0.2224      2.00000
      3       1.7289      2.00000
      4       2.5947      2.00000
      5       4.7661      2.00000
      6       8.3539      0.00000
      7      12.9479      0.00000
      8      14.0912      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2075      2.00000
      2      -1.0993      2.00000
      3       2.5038      2.00000
      4       3.4997      2.00000
      5       4.9425      2.00000
      6       7.3162      0.00000
      7      11.8939      0.00000
      8      14.5866      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3151      2.00000
      2      -0.3608      2.00000
      3       1.2207      2.00000
      4       3.3677      2.00000
      5       5.7593      0.00005
      6       7.5401      0.00000
      7      13.0139      0.00000
      8      13.4201      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.0306      2.00000
      2      -1.4905      2.00000
      3       2.1257      2.00000
      4       4.4276      2.00000
      5       4.8593      2.00000
      6       7.4387      0.00000
      7      11.5953      0.00000
      8      14.5365      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.1604      2.00000
      2      -1.1407      2.00000
      3       2.0326      2.00000
      4       3.6802      2.00000
      5       6.1180      0.00000
      6       6.4138      0.00000
      7      12.2226      0.00000
      8      13.6472      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.0953      2.00000
      2      -1.3760      2.00000
      3       2.6194      2.00000
      4       3.1324      2.00000
      5       6.1879      0.00000
      6       6.8259      0.00000
      7      11.8319      0.00000
      8      12.9945      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.3646      2.00000
      2       0.0871      2.00000
      3       0.7906      2.00000
      4       3.3866      2.00000
      5       5.7412      0.00040
      6       7.5387      0.00000
      7      12.6425      0.00000
      8      13.1207      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5177      2.00000
      2       0.8445      2.00000
      3       2.4738      2.00000
      4       5.8815      0.00000
      5       6.3953      0.00000
      6       6.6911      0.00000
      7      10.0019      0.00000
      8      11.8928      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3927      2.00000
      2       0.2217      2.00000
      3       2.4746      2.00000
      4       5.7354      0.00074
      5       6.4388      0.00000
      6       8.1189      0.00000
      7      10.5679      0.00000
      8      11.2953      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0770      2.00000
      2      -1.1708      2.00000
      3       4.2112      2.00000
      4       5.6478      0.36968
      5       6.1447      0.00000
      6       7.4047      0.00000
      7      11.5614      0.00000
      8      11.8085      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.8898      2.00000
      2      -1.6709      2.00000
      3       4.1575      2.00000
      4       5.4044      2.00000
      5       7.1403      0.00000
      6       8.4001      0.00000
      7      11.0825      0.00000
      8      11.8267      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.8123      2.00000
      2       0.9397      2.00000
      3       1.5557      2.00000
      4       2.4207      2.00000
      5       5.5655      1.84726
      6      10.4699      0.00000
      7      11.2000      0.00000
      8      12.4046      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5721      2.00000
      2      -0.2703      2.00000
      3       1.0443      2.00000
      4       4.0096      2.00000
      5       7.2526      0.00000
      6       8.9852      0.00000
      7      10.0124      0.00000
      8      11.3949      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.6498      2.00000
      2       0.0793      2.00000
      3       0.9928      2.00000
      4       4.2967      2.00000
      5       5.6065      1.21399
      6       9.4422      0.00000
      7      10.6595      0.00000
      8      12.1605      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.4732      2.00000
      2      -0.4018      2.00000
      3       0.6942      2.00000
      4       5.1758      2.00000
      5       5.7820      0.00000
      6       8.9757      0.00000
      7      11.2408      0.00000
      8      12.2318      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.7301      2.00000
      2       0.2240      2.00000
      3       1.9810      2.00000
      4       2.6199      2.00000
      5       5.5691      1.81612
      6      10.5088      0.00000
      7      11.7249      0.00000
      8      12.6621      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4247      2.00000
      2      -0.6213      2.00000
      3       0.8135      2.00000
      4       4.5824      2.00000
      5       7.0583      0.00000
      6       8.7978      0.00000
      7      10.8325      0.00000
      8      11.8562      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.9994      2.00000
      2      -1.8525      2.00000
      3       1.5476      2.00000
      4       4.4425      2.00000
      5       8.2885      0.00000
      6       8.6386      0.00000
      7       9.9688      0.00000
      8      11.5480      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.1952      2.00000
      2      -1.5109      2.00000
      3       1.6492      2.00000
      4       5.2449      2.00000
      5       5.5125      1.99662
      6       9.0202      0.00000
      7      11.8116      0.00000
      8      12.5253      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.3019      2.00000
      2      -1.3911      2.00000
      3       2.2781      2.00000
      4       4.1190      2.00000
      5       5.5750      1.75512
      6       9.4897      0.00000
      7      11.3740      0.00000
      8      12.5826      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.0064      2.00000
      2      -2.0008      2.00000
      3       2.3770      2.00000
      4       3.7698      2.00000
      5       7.1573      0.00000
      6       9.6533      0.00000
      7      10.7494      0.00000
      8      12.1825      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -3.7532      2.00000
      2      -2.3063      2.00000
      3       1.7514      2.00000
      4       4.3753      2.00000
      5       8.1842      0.00000
      6       9.7573      0.00000
      7      10.2731      0.00000
      8      10.5008      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.9316      2.00000
      2      -2.0608      2.00000
      3       1.8815      2.00000
      4       4.4611      2.00000
      5       6.8492      0.00000
      6       9.8891      0.00000
      7      10.9088      0.00000
      8      11.8642      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.547  25.877  -0.017   0.009   0.012  -0.031   0.016   0.022
 25.877  36.107  -0.023   0.012   0.016  -0.042   0.021   0.030
 -0.017  -0.023   4.218  -0.008  -0.004   7.859  -0.015  -0.008
  0.009   0.012  -0.008   4.212   0.003  -0.015   7.849   0.006
  0.012   0.016  -0.004   0.003   4.208  -0.008   0.006   7.841
 -0.031  -0.042   7.859  -0.015  -0.008  14.655  -0.027  -0.014
  0.016   0.021  -0.015   7.849   0.006  -0.027  14.636   0.010
  0.022   0.030  -0.008   0.006   7.841  -0.014   0.010  14.623
 total augmentation occupancy for first ion, spin component:           1
  6.839  -2.751  -1.456   0.752   0.806   0.462  -0.242  -0.252
 -2.751   1.267   0.718  -0.320  -0.406  -0.220   0.106   0.121
 -1.456   0.718   3.884  -1.291  -0.456  -0.930   0.407   0.140
  0.752  -0.320  -1.291   3.403   0.111   0.406  -0.791  -0.028
  0.806  -0.406  -0.456   0.111   2.555   0.140  -0.028  -0.531
  0.462  -0.220  -0.930   0.406   0.140   0.237  -0.121  -0.042
 -0.242   0.106   0.407  -0.791  -0.028  -0.121   0.196   0.009
 -0.252   0.121   0.140  -0.028  -0.531  -0.042   0.009   0.119


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


    CHARGE:  cpu time    0.0312: real time    0.0219
    FORLOC:  cpu time    0.0000: real time    0.0005
    FORNL :  cpu time    0.1719: real time    0.1805
    STRESS:  cpu time    0.5781: real time    0.5724
    FORCOR:  cpu time    0.0000: real time    0.0121
    FORHAR:  cpu time    0.0156: real time    0.0030
    MIXING:  cpu time    0.0000: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -96.47217   -52.20687   -69.88600   -21.14444   -54.01007     4.22360
  Hartree     4.34044     6.77274     5.90636    -2.52946    -5.97012     0.05901
  E(xc)     -25.44270   -26.05311   -25.80557     0.17092     0.48039    -0.08418
  Local     -12.54951   -52.98563   -38.46015    20.58139    54.04386    -2.11870
  n-local    78.13288    90.95954    85.88515    -4.29112   -11.76365     1.63661
  augment   -12.32782   -12.72612   -12.60361     0.09068     0.30481    -0.01790
  Kinetic    61.36716    56.84191    58.18553     2.04828     6.27146     0.42627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.34146    13.89564     6.51489    -5.07374   -10.64333     4.12472
  in kB      13.37991   544.49046   255.28119  -198.81087  -417.05080   161.62424
  external pressure =      271.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.282E+02 0.155E+02   -.117E+02 0.244E+02 -.124E+02   -.724E+01 0.152E+02 -.101E+02   0.195E-03 -.423E-03 0.266E-03
   -.129E+02 0.282E+02 -.155E+02   0.117E+02 -.244E+02 0.124E+02   0.724E+01 -.152E+02 0.101E+02   -.195E-03 0.423E-03 -.266E-03
 -----------------------------------------------------------------------------------------------
   0.575E-07 -.933E-07 0.252E-06   0.000E+00 0.000E+00 0.000E+00   0.888E-15 0.178E-14 0.000E+00   0.259E-09 -.223E-10 -.130E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.10155      4.12889      4.23826        -6.096355     11.337138     -7.021623
      1.91405      2.73436      2.46093         6.096355    -11.337138      7.021623
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.50214658 eV

  energy  without entropy=       -6.50108600  energy(sigma->0) =       -6.50161629



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


    POTLOK:  cpu time    0.0625: real time    0.0758


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.207E+02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0781: real time    0.0755
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        532.94 KBytes
  max/ min on nodes  :        133.50        132.69

    ORTHCH:  cpu time    0.0625: real time    0.0581
     LOOP+:  cpu time    7.7031: real time    7.7060


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


    POTLOK:  cpu time    0.0156: real time    0.0128
    SETDIJ:  cpu time    0.0625: real time    0.0683
     EDDAV:  cpu time    0.4375: real time    0.4523
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0234
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5585

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.3525625E+01  (-0.3083635E+02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5061298 magnetization 

 Broyden mixing:
  rms(total) = 0.88592E+00    rms(broyden)= 0.88591E+00
  rms(prec ) = 0.19118E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -15.53534183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45768837
  PAW double counting   =      1100.79050746    -1066.02821117
  entropy T*S    EENTRO =        -0.00051774
  eigenvalues    EBANDS =        -2.64070861
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.97652276 eV

  energy without entropy =       -2.97600502  energy(sigma->0) =       -2.97626389


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




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


    POTLOK:  cpu time    0.0156: real time    0.0130
    SETDIJ:  cpu time    0.0625: real time    0.0596
    EDDIAG:  cpu time    0.0938: real time    0.0958
  RMM-DIIS:  cpu time    0.3438: real time    0.3493
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0017
    CHARGE:  cpu time    0.0312: real time    0.0222
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5436

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1795497E+00  (-0.8436236E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5378848 magnetization 

 Broyden mixing:
  rms(total) = 0.33620E+00    rms(broyden)= 0.33620E+00
  rms(prec ) = 0.94670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9781
  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -17.42622861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.17904675
  PAW double counting   =      1728.06284149    -1693.38836638
  entropy T*S    EENTRO =        -0.00076633
  eigenvalues    EBANDS =        -0.76084399
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79697305 eV

  energy without entropy =       -2.79620672  energy(sigma->0) =       -2.79658989


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0129
    SETDIJ:  cpu time    0.0469: real time    0.0583
    EDDIAG:  cpu time    0.0938: real time    0.0904
  RMM-DIIS:  cpu time    0.3594: real time    0.3599
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0223
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5472

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2594063E+00  (-0.5461664E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5316815 magnetization 

 Broyden mixing:
  rms(total) = 0.14139E+00    rms(broyden)= 0.14139E+00
  rms(prec ) = 0.27800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4587
  1.1466  1.7708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -19.88972510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89348590
  PAW double counting   =      1524.36403468    -1489.81780282
  entropy T*S    EENTRO =        -0.00127421
  eigenvalues    EBANDS =         1.80524906
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53756677 eV

  energy without entropy =       -2.53629256  energy(sigma->0) =       -2.53692967


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0140
    SETDIJ:  cpu time    0.0625: real time    0.0637
    EDDIAG:  cpu time    0.0938: real time    0.0965
  RMM-DIIS:  cpu time    0.3906: real time    0.3909
    ORTHCH:  cpu time    0.0000: real time    0.0022
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0282
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5974

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) :-0.2520859E-03  (-0.3487013E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5311970 magnetization 

 Broyden mixing:
  rms(total) = 0.73397E-01    rms(broyden)= 0.73396E-01
  rms(prec ) = 0.13649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6458
  0.9783  1.6719  2.2872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.26375376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.82639824
  PAW double counting   =      1376.44944835    -1341.91822307
  entropy T*S    EENTRO =        -0.00133877
  eigenvalues    EBANDS =         2.12700912
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53781886 eV

  energy without entropy =       -2.53648009  energy(sigma->0) =       -2.53714947


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0156
    SETDIJ:  cpu time    0.0781: real time    0.0759
    EDDIAG:  cpu time    0.1094: real time    0.1139
  RMM-DIIS:  cpu time    0.3281: real time    0.3376
    ORTHCH:  cpu time    0.0156: real time    0.0022
       DOS:  cpu time    0.0000: real time    0.0022
    CHARGE:  cpu time    0.0312: real time    0.0287
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5765

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.3326129E-02  (-0.8495778E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5313255 magnetization 

 Broyden mixing:
  rms(total) = 0.12374E-01    rms(broyden)= 0.12374E-01
  rms(prec ) = 0.30633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6838
  2.5493  1.0112  1.5874  1.5874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.37476347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78318563
  PAW double counting   =      1226.63683649    -1192.10645993
  entropy T*S    EENTRO =        -0.00119218
  eigenvalues    EBANDS =         2.19218222
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54114499 eV

  energy without entropy =       -2.53995281  energy(sigma->0) =       -2.54054890


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0625: real time    0.0597
    EDDIAG:  cpu time    0.0938: real time    0.0914
  RMM-DIIS:  cpu time    0.3594: real time    0.3607
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0156: real time    0.0228
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5512

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5942532E-04  (-0.1539658E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5312512 magnetization 

 Broyden mixing:
  rms(total) = 0.77236E-02    rms(broyden)= 0.77235E-02
  rms(prec ) = 0.20350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7004
  2.7041  2.3967  1.5358  0.9812  0.8842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.46651856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.77431049
  PAW double counting   =      1218.34414114    -1183.81692486
  entropy T*S    EENTRO =        -0.00129523
  eigenvalues    EBANDS =         2.27826608
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54120441 eV

  energy without entropy =       -2.53990918  energy(sigma->0) =       -2.54055680


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0625: real time    0.0653
    EDDIAG:  cpu time    0.0938: real time    0.0920
  RMM-DIIS:  cpu time    0.3438: real time    0.3380
    ORTHCH:  cpu time    0.0000: real time    0.0019
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0232
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5354

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1283854E-03  (-0.1536388E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314200 magnetization 

 Broyden mixing:
  rms(total) = 0.23346E-02    rms(broyden)= 0.23346E-02
  rms(prec ) = 0.54972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  2.7885  2.3958  1.5064  1.0412  1.0683  1.0683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.40811564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.77953073
  PAW double counting   =      1212.44198232    -1177.91181250
  entropy T*S    EENTRO =        -0.00125995
  eigenvalues    EBANDS =         2.22222296
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54107603 eV

  energy without entropy =       -2.53981608  energy(sigma->0) =       -2.54044605


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0000: real time    0.0141
    SETDIJ:  cpu time    0.0625: real time    0.0582
    EDDIAG:  cpu time    0.1094: real time    0.1016
  RMM-DIIS:  cpu time    0.3750: real time    0.3765
    ORTHCH:  cpu time    0.0000: real time    0.0022
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0290
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5834

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6050963E-05  (-0.4651664E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314543 magnetization 

 Broyden mixing:
  rms(total) = 0.89071E-03    rms(broyden)= 0.89067E-03
  rms(prec ) = 0.17729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7372
  2.9608  2.6775  2.0682  1.4021  0.9955  1.0280  1.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.39215343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78104172
  PAW double counting   =      1210.78012900    -1176.24967662
  entropy T*S    EENTRO =        -0.00124307
  eigenvalues    EBANDS =         2.20747835
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54106998 eV

  energy without entropy =       -2.53982691  energy(sigma->0) =       -2.54044844


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0128
    SETDIJ:  cpu time    0.0469: real time    0.0599
    EDDIAG:  cpu time    0.1094: real time    0.1043
  RMM-DIIS:  cpu time    0.2656: real time    0.2573
    ORTHCH:  cpu time    0.0000: real time    0.0021
       DOS:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4375: real time    0.4378

 eigenvalue-minimisations  :  1467
 total energy-change (2. order) : 0.3626088E-06  (-0.1620039E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314543 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52742873
  -Hartree energ DENC   =       -20.39682279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78087910
  PAW double counting   =      1210.36258249    -1175.83264195
  entropy T*S    EENTRO =        -0.00124643
  eigenvalues    EBANDS =         2.21250067
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54106961 eV

  energy without entropy =       -2.53982319  energy(sigma->0) =       -2.54044640


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.3388       2 -84.3388



 E-fermi :   5.3355     XC(G=0):  -9.3148     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.6339      2.00000
      2       2.3553      2.00000
      3       4.3455      2.00000
      4       5.5679      0.00000
      5       7.1320      0.00000
      6       9.2241      0.00000
      7      10.2387      0.00000
      8      11.0792      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5965      2.00000
      2       1.7630      2.00000
      3       5.2759      1.90850
      4       5.6259      0.00000
      5       6.9333      0.00000
      6       8.8760      0.00000
      7       9.8232      0.00000
      8      10.8495      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.5909      2.00000
      2       1.7028      2.00000
      3       5.2308      1.99694
      4       5.3940      0.09793
      5       7.9240      0.00000
      6       8.7138      0.00000
      7       9.8530      0.00000
      8      10.3594      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.6344      2.00000
      2       2.3571      2.00000
      3       4.3520      2.00000
      4       5.5740      0.00000
      5       7.1525      0.00000
      6       9.0748      0.00000
      7      10.2774      0.00000
      8      11.0890      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.6885      2.00000
      2      -0.0884      2.00000
      3       3.4552      2.00000
      4       5.3069      1.58124
      5       6.3414      0.00000
      6       8.5402      0.00000
      7      10.1745      0.00000
      8      12.1940      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.9142      2.00000
      2       1.6782      2.00000
      3       2.5332      2.00000
      4       3.9309      2.00000
      5       6.7100      0.00000
      6       9.4697      0.00000
      7      11.2400      0.00000
      8      11.7640      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.6473      2.00000
      2      -0.2782      2.00000
      3       3.4129      2.00000
      4       4.9965      2.00000
      5       7.5658      0.00000
      6       9.1039      0.00000
      7       9.5485      0.00000
      8      11.6181      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.4942      2.00000
      2      -0.8833      2.00000
      3       3.7967      2.00000
      4       5.3681      0.35694
      5       7.8166      0.00000
      6       8.1492      0.00000
      7      10.2412      0.00000
      8      11.4746      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.8397      2.00000
      2       1.2810      2.00000
      3       1.9462      2.00000
      4       5.3807      0.20125
      5       6.5915      0.00000
      6       8.6218      0.00000
      7      10.6954      0.00000
      8      12.9174      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8425      2.00000
      2       1.2754      2.00000
      3       1.9777      2.00000
      4       5.3913      0.11455
      5       6.5488      0.00000
      6       8.5985      0.00000
      7      10.6649      0.00000
      8      10.9428      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.8283      2.00000
      2       1.0786      2.00000
      3       2.0804      2.00000
      4       5.2660      1.95078
      5       7.1231      0.00000
      6       8.6015      0.00000
      7      10.2196      0.00000
      8      11.0722      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.5215      2.00000
      2      -0.7904      2.00000
      3       3.8506      2.00000
      4       5.5244      0.00000
      5       7.1802      0.00000
      6       7.7946      0.00000
      7      10.5664      0.00000
      8      11.7904      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.8246      2.00000
      2       1.0534      2.00000
      3       2.0823      2.00000
      4       5.2760      1.90799
      5       7.1084      0.00000
      6       8.6628      0.00000
      7      10.2527      0.00000
      8      11.1111      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.9123      2.00000
      2       1.6626      2.00000
      3       2.5326      2.00000
      4       3.9369      2.00000
      5       6.7069      0.00000
      6       9.5524      0.00000
      7      10.5284      0.00000
      8      11.3163      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.6493      2.00000
      2      -0.2722      2.00000
      3       3.4346      2.00000
      4       4.9576      2.00000
      5       7.6137      0.00000
      6       9.0227      0.00000
      7       9.5818      0.00000
      8      11.8163      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6894      2.00000
      2      -0.0889      2.00000
      3       3.4758      2.00000
      4       5.3313      1.09482
      5       6.2626      0.00000
      6       8.5975      0.00000
      7      10.1462      0.00000
      8      11.9396      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.5037      2.00000
      2      -2.1827      2.00000
      3       3.6948      2.00000
      4       4.7843      2.00000
      5       6.0081      0.00000
      6       7.5288      0.00000
      7      11.7225      0.00000
      8      13.6510      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.2759      2.00000
      2       0.2540      2.00000
      3       1.9628      2.00000
      4       4.2545      2.00000
      5       5.7484      0.00000
      6       9.3711      0.00000
      7      10.4566      0.00000
      8      14.5468      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.3171      2.00000
      2      -2.4987      2.00000
      3       3.6154      2.00000
      4       4.4164      2.00000
      5       7.0243      0.00000
      6       8.0533      0.00000
      7      11.2355      0.00000
      8      12.0626      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.4427      2.00000
      2      -2.2580      2.00000
      3       3.1517      2.00000
      4       4.4592      2.00000
      5       7.7799      0.00000
      6       8.6644      0.00000
      7      10.1893      0.00000
      8      10.5874      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2335      2.00000
      2       0.2534      2.00000
      3       1.4178      2.00000
      4       4.8919      2.00000
      5       6.7885      0.00000
      6       7.7294      0.00000
      7      10.5959      0.00000
      8      12.2955      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2409      2.00000
      2       0.2876      2.00000
      3       1.4153      2.00000
      4       4.9023      2.00000
      5       6.7080      0.00000
      6       7.7406      0.00000
      7      10.5881      0.00000
      8      12.1353      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -5.2409      2.00000
      2       0.3332      2.00000
      3       1.3537      2.00000
      4       4.7181      2.00000
      5       7.1470      0.00000
      6       7.9799      0.00000
      7       9.7365      0.00000
      8      11.9365      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.6052      2.00000
      2      -1.9469      2.00000
      3       3.1569      2.00000
      4       4.6220      2.00000
      5       6.8409      0.00000
      6       8.1876      0.00000
      7      10.2375      0.00000
      8      11.3288      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.2349      2.00000
      2       0.3064      2.00000
      3       1.3553      2.00000
      4       4.7309      2.00000
      5       7.1196      0.00000
      6       8.0045      0.00000
      7       9.8034      0.00000
      8      12.0056      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.2693      2.00000
      2       0.2243      2.00000
      3       1.9638      2.00000
      4       4.2642      2.00000
      5       5.7532      0.00000
      6       9.4292      0.00000
      7      10.4648      0.00000
      8      11.9573      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3148      2.00000
      2      -2.5026      2.00000
      3       3.6359      2.00000
      4       4.3815      2.00000
      5       7.0934      0.00000
      6       7.9908      0.00000
      7      11.2694      0.00000
      8      12.0580      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5050      2.00000
      2      -2.1813      2.00000
      3       3.7142      2.00000
      4       4.8082      2.00000
      5       5.9027      0.00000
      6       7.5947      0.00000
      7      11.6924      0.00000
      8      12.6569      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0834      2.00000
      2       0.4758      2.00000
      3       4.7776      2.00000
      4       4.9926      2.00000
      5       6.8332      0.00000
      6       8.2975      0.00000
      7       9.9783      0.00000
      8      10.9048      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.2114      2.00000
      2       1.8676      2.00000
      3       3.1044      2.00000
      4       4.9887      2.00000
      5       5.8873      0.00000
      6      10.1702      0.00000
      7      10.9399      0.00000
      8      12.1159      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -6.0714      2.00000
      2       0.4045      2.00000
      3       4.4931      2.00000
      4       5.1703      2.00000
      5       7.3787      0.00000
      6       8.3512      0.00000
      7       9.7590      0.00000
      8      11.1913      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.1506      2.00000
      2       1.0678      2.00000
      3       4.0894      2.00000
      4       4.4180      2.00000
      5       6.8266      0.00000
      6       9.5919      0.00000
      7      11.0062      0.00000
      8      12.2458      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -6.2021      2.00000
      2       1.5808      2.00000
      3       3.2413      2.00000
      4       5.0027      2.00000
      5       7.7625      0.00000
      6       8.0540      0.00000
      7       9.6398      0.00000
      8      11.6515      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2039      2.00000
      2       1.5933      2.00000
      3       3.2497      2.00000
      4       5.0164      2.00000
      5       7.6431      0.00000
      6       8.0611      0.00000
      7       9.6389      0.00000
      8      11.8475      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -6.2081      2.00000
      2       1.6543      2.00000
      3       3.2677      2.00000
      4       4.8601      2.00000
      5       7.4608      0.00000
      6       8.7750      0.00000
      7       9.3965      0.00000
      8      10.4634      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.1679      2.00000
      2       1.2346      2.00000
      3       4.0922      2.00000
      4       4.4748      2.00000
      5       6.2637      0.00000
      6       9.6944      0.00000
      7      10.2713      0.00000
      8      10.8738      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -6.2078      2.00000
      2       1.6597      2.00000
      3       3.2537      2.00000
      4       4.8759      2.00000
      5       7.4037      0.00000
      6       8.7579      0.00000
      7       9.4148      0.00000
      8      10.5624      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -6.2099      2.00000
      2       1.8616      2.00000
      3       3.0876      2.00000
      4       4.9993      2.00000
      5       5.8914      0.00000
      6      10.2857      0.00000
      7      10.8674      0.00000
      8      11.5905      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.0701      2.00000
      2       0.3990      2.00000
      3       4.4634      2.00000
      4       5.1833      1.99998
      5       7.4180      0.00000
      6       8.4133      0.00000
      7       9.7306      0.00000
      8      11.0207      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0837      2.00000
      2       0.4783      2.00000
      3       4.7796      2.00000
      4       5.0184      2.00000
      5       6.7526      0.00000
      6       8.3102      0.00000
      7       9.9660      0.00000
      8      10.9704      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.3802      2.00000
      2       0.2228      2.00000
      3       2.5080      2.00000
      4       4.0555      2.00000
      5       6.9597      0.00000
      6       7.0955      0.00000
      7      10.0129      0.00000
      8      11.9194      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.3687      2.00000
      2       0.1429      2.00000
      3       2.4868      2.00000
      4       4.3683      2.00000
      5       6.0788      0.00000
      6       7.9728      0.00000
      7       9.6574      0.00000
      8      12.9654      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.4687      2.00000
      2       1.1638      2.00000
      3       2.0619      2.00000
      4       3.5737      2.00000
      5       4.9575      2.00000
      6       9.6068      0.00000
      7      11.5827      0.00000
      8      12.5338      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1574      2.00000
      2      -0.8454      2.00000
      3       3.8181      2.00000
      4       4.2267      2.00000
      5       5.7549      0.00000
      6       7.2168      0.00000
      7      11.2537      0.00000
      8      12.3588      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.4057      2.00000
      2       0.6704      2.00000
      3       2.1203      2.00000
      4       3.6566      2.00000
      5       5.7783      0.00000
      6       9.0596      0.00000
      7      11.1377      0.00000
      8      11.1842      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1550      2.00000
      2      -0.8526      2.00000
      3       3.7958      2.00000
      4       4.2034      2.00000
      5       5.8443      0.00000
      6       7.2318      0.00000
      7      11.2315      0.00000
      8      12.2901      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.1340      2.00000
      2      -0.9202      2.00000
      3       3.7637      2.00000
      4       4.1130      2.00000
      5       6.4338      0.00000
      6       6.8891      0.00000
      7      11.2195      0.00000
      8      13.1543      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1296      2.00000
      2      -0.9328      2.00000
      3       3.7277      2.00000
      4       4.1315      2.00000
      5       6.4642      0.00000
      6       6.9354      0.00000
      7      11.2127      0.00000
      8      12.9259      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.3773      2.00000
      2       0.3897      2.00000
      3       2.3537      2.00000
      4       3.6239      2.00000
      5       5.9627      0.00000
      6       9.0177      0.00000
      7      11.3245      0.00000
      8      14.1530      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3733      2.00000
      2       0.1621      2.00000
      3       2.4982      2.00000
      4       4.3864      2.00000
      5       5.9916      0.00000
      6       7.9370      0.00000
      7       9.7002      0.00000
      8      13.0665      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4711      2.00000
      2       1.1774      2.00000
      3       2.0760      2.00000
      4       3.5450      2.00000
      5       4.9596      2.00000
      6       9.6219      0.00000
      7      11.5317      0.00000
      8      12.6149      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.3792      2.00000
      2       0.2114      2.00000
      3       2.5271      2.00000
      4       4.0232      2.00000
      5       6.9836      0.00000
      6       7.1718      0.00000
      7       9.9710      0.00000
      8      11.8234      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.0875      2.00000
      2      -1.8555      2.00000
      3       2.3959      2.00000
      4       2.9712      2.00000
      5       6.5987      0.00000
      6       8.0292      0.00000
      7      11.2175      0.00000
      8      12.7648      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5427      2.00000
      2      -0.5006      2.00000
      3       1.3793      2.00000
      4       2.7591      2.00000
      5       7.2132      0.00000
      6       8.4126      0.00000
      7       9.7730      0.00000
      8      13.3632      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.3103      2.00000
      2      -1.1222      2.00000
      3       1.2272      2.00000
      4       3.1473      2.00000
      5       7.4831      0.00000
      6       9.2957      0.00000
      7      10.0763      0.00000
      8      11.0995      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0205      2.00000
      2      -1.9341      2.00000
      3       1.9824      2.00000
      4       3.2045      2.00000
      5       7.0754      0.00000
      6       8.5326      0.00000
      7      10.4459      0.00000
      8      12.2180      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.7035      2.00000
      2       0.6327      2.00000
      3       0.8878      2.00000
      4       2.2900      2.00000
      5       5.8203      0.00000
      6       9.9431      0.00000
      7      11.2413      0.00000
      8      15.1366      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.3094      2.00000
      2      -1.2483      2.00000
      3       1.4516      2.00000
      4       3.4571      2.00000
      5       6.9249      0.00000
      6       8.3921      0.00000
      7      10.8945      0.00000
      8      14.8829      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.3109      2.00000
      2      -1.2540      2.00000
      3       1.4522      2.00000
      4       3.5944      2.00000
      5       6.4178      0.00000
      6       8.8049      0.00000
      7      10.6298      0.00000
      8      11.7814      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.0791      2.00000
      2      -1.8221      2.00000
      3       1.9148      2.00000
      4       3.3559      2.00000
      5       6.5068      0.00000
      6       8.9539      0.00000
      7      10.3233      0.00000
      8      12.2407      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.6924      2.00000
      2       0.4502      2.00000
      3       1.0230      2.00000
      4       2.3064      2.00000
      5       5.8725      0.00000
      6      10.2700      0.00000
      7      10.9994      0.00000
      8      12.1050      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5444      2.00000
      2      -0.4862      2.00000
      3       1.3542      2.00000
      4       2.7820      2.00000
      5       7.1473      0.00000
      6       8.4075      0.00000
      7       9.8423      0.00000
      8      14.4853      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3095      2.00000
      2      -1.1263      2.00000
      3       1.2339      2.00000
      4       3.1390      2.00000
      5       7.5202      0.00000
      6       9.2251      0.00000
      7      10.1184      0.00000
      8      11.1156      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.0828      2.00000
      2      -1.8631      2.00000
      3       2.3776      2.00000
      4       2.9829      2.00000
      5       6.6409      0.00000
      6       8.0251      0.00000
      7      11.1985      0.00000
      8      12.7280      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0133      2.00000
      2      -1.9490      2.00000
      3       1.9998      2.00000
      4       3.1820      2.00000
      5       7.1153      0.00000
      6       8.5675      0.00000
      7      10.3631      0.00000
      8      12.2787      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.7078      2.00000
      2       0.6627      2.00000
      3       0.8938      2.00000
      4       2.2629      2.00000
      5       5.7992      0.00000
      6      10.0241      0.00000
      7      11.1489      0.00000
      8      12.0475      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.3078      2.00000
      2      -1.2453      2.00000
      3       1.4276      2.00000
      4       3.4864      2.00000
      5       6.9093      0.00000
      6       8.3495      0.00000
      7      10.8637      0.00000
      8      11.4689      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -4.3017      2.00000
      2      -1.2710      2.00000
      3       1.4341      2.00000
      4       3.6127      2.00000
      5       6.4473      0.00000
      6       8.8255      0.00000
      7      10.6143      0.00000
      8      11.7656      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0888      2.00000
      2      -1.8072      2.00000
      3       1.9405      2.00000
      4       3.3378      2.00000
      5       6.4516      0.00000
      6       8.9462      0.00000
      7      10.3776      0.00000
      8      12.1951      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.6936      2.00000
      2       0.4555      2.00000
      3       1.0282      2.00000
      4       2.2926      2.00000
      5       5.8914      0.00000
      6      10.1783      0.00000
      7      11.0840      0.00000
      8      12.1319      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.3598      2.00000
      2      -0.9514      2.00000
      3       1.1248      2.00000
      4       3.1710      2.00000
      5       7.2461      0.00000
      6       9.2511      0.00000
      7      10.1613      0.00000
      8      16.2789      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9927      2.00000
      2      -2.0239      2.00000
      3       2.3956      2.00000
      4       2.9079      2.00000
      5       7.0756      0.00000
      6       8.1063      0.00000
      7      11.0741      0.00000
      8      12.5289      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.5528      2.00000
      2      -0.4772      2.00000
      3       1.3743      2.00000
      4       2.8570      2.00000
      5       6.6265      0.00000
      6       9.0963      0.00000
      7       9.4443      0.00000
      8      13.6970      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.3562      2.00000
      2      -0.9576      2.00000
      3       1.1135      2.00000
      4       3.1821      2.00000
      5       7.2856      0.00000
      6       9.1642      0.00000
      7      10.2142      0.00000
      8      11.1038      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.5605      2.00000
      2      -0.4552      2.00000
      3       1.3923      2.00000
      4       2.8382      2.00000
      5       6.5545      0.00000
      6       9.1199      0.00000
      7       9.4722      0.00000
      8      13.6330      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.9863      2.00000
      2      -2.0357      2.00000
      3       2.4166      2.00000
      4       2.8856      2.00000
      5       7.0915      0.00000
      6       8.1261      0.00000
      7      11.0681      0.00000
      8      12.4924      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1351      2.00000
      2       0.0851      2.00000
      3       1.2977      2.00000
      4       4.6599      2.00000
      5       6.9733      0.00000
      6       8.4228      0.00000
      7      10.2836      0.00000
      8      10.4152      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.9360      2.00000
      2      -0.9158      2.00000
      3       2.2606      2.00000
      4       3.9327      2.00000
      5       7.7248      0.00000
      6       9.1288      0.00000
      7       9.9893      0.00000
      8      10.8156      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.6337      2.00000
      2      -1.7679      2.00000
      3       2.7547      2.00000
      4       4.5934      2.00000
      5       6.7842      0.00000
      6       8.4801      0.00000
      7      10.6540      0.00000
      8      11.5221      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.2077      2.00000
      2       0.5259      2.00000
      3       1.3135      2.00000
      4       3.8966      2.00000
      5       6.3223      0.00000
      6       9.3991      0.00000
      7      11.0564      0.00000
      8      12.2188      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.2988      2.00000
      2       1.0621      2.00000
      3       1.5012      2.00000
      4       3.1047      2.00000
      5       6.8886      0.00000
      6       8.7968      0.00000
      7      10.1106      0.00000
      8      11.7447      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.7863      2.00000
      2      -1.4389      2.00000
      3       2.8741      2.00000
      4       4.0489      2.00000
      5       7.4755      0.00000
      6       7.9940      0.00000
      7      10.7203      0.00000
      8      11.7114      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.8616      2.00000
      2      -1.2471      2.00000
      3       2.9256      2.00000
      4       4.1173      2.00000
      5       6.9279      0.00000
      6       7.4551      0.00000
      7      11.2876      0.00000
      8      14.0755      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.2289      2.00000
      2       0.8540      2.00000
      3       1.0744      2.00000
      4       3.9416      2.00000
      5       6.0587      0.00000
      6       8.9928      0.00000
      7      11.6268      0.00000
      8      13.4275      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -5.2998      2.00000
      2       0.9218      2.00000
      3       1.6953      2.00000
      4       3.1278      2.00000
      5       6.6590      0.00000
      6       8.6109      0.00000
      7      10.2769      0.00000
      8      13.7914      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.9341      2.00000
      2      -0.9190      2.00000
      3       2.2440      2.00000
      4       3.9612      2.00000
      5       7.6664      0.00000
      6       9.1869      0.00000
      7      10.0271      0.00000
      8      13.8996      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.6309      2.00000
      2      -1.7725      2.00000
      3       2.7398      2.00000
      4       4.5950      2.00000
      5       6.8469      0.00000
      6       8.4532      0.00000
      7      10.6681      0.00000
      8      11.5009      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1317      2.00000
      2       0.0884      2.00000
      3       1.2694      2.00000
      4       4.6813      2.00000
      5       7.0022      0.00000
      6       8.3410      0.00000
      7      10.3355      0.00000
      8      10.4552      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.2122      2.00000
      2       0.5560      2.00000
      3       1.3050      2.00000
      4       3.8744      2.00000
      5       6.3418      0.00000
      6       9.3829      0.00000
      7      11.0800      0.00000
      8      12.0699      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.2978      2.00000
      2       1.0715      2.00000
      3       1.4807      2.00000
      4       3.1202      2.00000
      5       6.8437      0.00000
      6       8.8124      0.00000
      7      10.1272      0.00000
      8      11.8047      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.7813      2.00000
      2      -1.4495      2.00000
      3       2.8531      2.00000
      4       4.0780      2.00000
      5       7.4495      0.00000
      6       8.0326      0.00000
      7      10.7485      0.00000
      8      13.2598      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.8609      2.00000
      2      -1.2461      2.00000
      3       2.9045      2.00000
      4       4.1426      2.00000
      5       6.9176      0.00000
      6       7.4427      0.00000
      7      11.2840      0.00000
      8      14.9755      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.2339      2.00000
      2       0.8521      2.00000
      3       1.1128      2.00000
      4       3.9219      2.00000
      5       6.0256      0.00000
      6       9.0088      0.00000
      7      11.5869      0.00000
      8      12.2170      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.2955      2.00000
      2       0.8872      2.00000
      3       1.6995      2.00000
      4       3.1394      2.00000
      5       6.7200      0.00000
      6       8.5869      0.00000
      7      10.2832      0.00000
      8      13.2247      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.5749      2.00000
      2      -1.8928      2.00000
      3       2.7733      2.00000
      4       4.4324      2.00000
      5       7.4671      0.00000
      6       8.4050      0.00000
      7      10.4413      0.00000
      8      11.5334      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.1060      2.00000
      2      -0.0926      2.00000
      3       1.3667      2.00000
      4       4.7682      2.00000
      5       6.8523      0.00000
      6       9.0690      0.00000
      7       9.7106      0.00000
      8      10.7033      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.0015      2.00000
      2      -0.6676      2.00000
      3       2.1277      2.00000
      4       4.0818      2.00000
      5       6.8785      0.00000
      6       9.0532      0.00000
      7      10.3688      0.00000
      8      10.7162      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.5715      2.00000
      2      -1.9001      2.00000
      3       2.7762      2.00000
      4       4.4205      2.00000
      5       7.5091      0.00000
      6       8.4069      0.00000
      7      10.4295      0.00000
      8      11.5360      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.0041      2.00000
      2      -0.6660      2.00000
      3       2.1554      2.00000
      4       4.0640      2.00000
      5       6.8190      0.00000
      6       9.1517      0.00000
      7      10.3376      0.00000
      8      10.6775      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1126      2.00000
      2      -0.0689      2.00000
      3       1.3727      2.00000
      4       4.7545      2.00000
      5       6.8239      0.00000
      6       9.0610      0.00000
      7       9.6915      0.00000
      8      10.7051      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.1054      2.00000
      2      -1.9227      2.00000
      3       2.9910      2.00000
      4       3.4181      2.00000
      5       5.6702      0.00000
      6       6.5099      0.00000
      7      12.1541      0.00000
      8      14.5386      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.1294      2.00000
      2      -1.8794      2.00000
      3       2.8128      2.00000
      4       3.9402      2.00000
      5       4.8914      2.00000
      6       6.9428      0.00000
      7      11.9719      0.00000
      8      14.1917      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.7610      2.00000
      2       0.4967      2.00000
      3       1.5065      2.00000
      4       2.6424      2.00000
      5       4.4538      2.00000
      6       8.7909      0.00000
      7      13.0328      0.00000
      8      18.2349      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3611      2.00000
      2      -1.3476      2.00000
      3       2.3364      2.00000
      4       4.0355      2.00000
      5       4.8977      2.00000
      6       7.1290      0.00000
      7      11.2529      0.00000
      8      14.4458      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6290      2.00000
      2       0.0442      2.00000
      3       0.9798      2.00000
      4       3.1848      2.00000
      5       5.4889      0.00001
      6       8.0975      0.00000
      7      12.5429      0.00000
      8      16.6039      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.3501      2.00000
      2      -1.3710      2.00000
      3       2.3179      2.00000
      4       4.0107      2.00000
      5       4.9767      2.00000
      6       7.1609      0.00000
      7      11.2144      0.00000
      8      14.4017      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.3609      2.00000
      2      -1.3374      2.00000
      3       2.3932      2.00000
      4       3.5240      2.00000
      5       5.8471      0.00000
      6       6.6007      0.00000
      7      11.4628      0.00000
      8      13.4852      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3543      2.00000
      2      -1.3555      2.00000
      3       2.4141      2.00000
      4       3.4855      2.00000
      5       5.8746      0.00000
      6       6.6574      0.00000
      7      11.4230      0.00000
      8      13.4034      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.6497      2.00000
      2       0.4335      2.00000
      3       0.6093      2.00000
      4       3.1949      2.00000
      5       5.4470      0.00162
      6       8.1028      0.00000
      7      12.1169      0.00000
      8      12.6172      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.1407      2.00000
      2      -1.8598      2.00000
      3       2.8398      2.00000
      4       3.9639      2.00000
      5       4.8116      2.00000
      6       6.9121      0.00000
      7      12.0138      0.00000
      8      14.2942      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.7594      2.00000
      2       0.4868      2.00000
      3       1.5040      2.00000
      4       2.6553      2.00000
      5       4.4525      2.00000
      6       8.7873      0.00000
      7      12.9659      0.00000
      8      13.8450      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.0928      2.00000
      2      -1.9461      2.00000
      3       3.0125      2.00000
      4       3.3797      2.00000
      5       5.6934      0.00000
      6       6.5625      0.00000
      7      14.9155      0.00000
      8      15.0705      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6438      2.00000
      2       0.6497      2.00000
      3       2.2144      2.00000
      4       5.2198      1.99893
      5       6.3694      0.00000
      6       8.6602      0.00000
      7      10.3793      0.00000
      8      10.8096      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1694      2.00000
      2      -1.4280      2.00000
      3       4.8959      2.00000
      4       5.2559      1.97562
      5       5.3942      0.09700
      6       7.5564      0.00000
      7      11.3666      0.00000
      8      12.1335      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0782      2.00000
      2      -1.6536      2.00000
      3       4.2860      2.00000
      4       4.9763      2.00000
      5       6.8510      0.00000
      6       8.1762      0.00000
      7      10.9466      0.00000
      8      11.9485      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6490      2.00000
      2       0.6755      2.00000
      3       2.2143      2.00000
      4       5.2249      1.99825
      5       6.3820      0.00000
      6       8.5204      0.00000
      7      10.3713      0.00000
      8      12.6200      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.7817      2.00000
      2      -0.2042      2.00000
      3       0.8017      2.00000
      4       4.6377      2.00000
      5       5.9325      0.00000
      6       8.9111      0.00000
      7      10.6111      0.00000
      8      12.0351      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0309      2.00000
      2       0.7533      2.00000
      3       1.7338      2.00000
      4       2.4350      2.00000
      5       5.3686      0.34956
      6      10.6270      0.00000
      7      11.6145      0.00000
      8      12.7838      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.7543      2.00000
      2      -0.3303      2.00000
      3       0.8509      2.00000
      4       4.2672      2.00000
      5       6.9131      0.00000
      6       8.7229      0.00000
      7      10.6771      0.00000
      8      11.2159      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.1892      2.00000
      2      -1.9960      2.00000
      3       1.7417      2.00000
      4       4.1842      2.00000
      5       8.3649      0.00000
      6       9.0873      0.00000
      7       9.2753      0.00000
      8      15.4448      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.4076      2.00000
      2      -1.6573      2.00000
      3       2.0527      2.00000
      4       4.6013      2.00000
      5       5.6545      0.00000
      6       8.8492      0.00000
      7      11.0145      0.00000
      8      12.7629      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4130      2.00000
      2      -1.6514      2.00000
      3       2.0806      2.00000
      4       4.6274      2.00000
      5       5.5490      0.00000
      6       8.9170      0.00000
      7      12.6939      0.00000
      8      14.6853      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.2904      2.00000
      2      -1.9014      2.00000
      3       2.1265      2.00000
      4       4.0772      2.00000
      5       6.7352      0.00000
      6       9.3481      0.00000
      7      10.3506      0.00000
      8      12.4160      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.0905      2.00000
      2      -2.1828      2.00000
      3       1.8040      2.00000
      4       4.1354      2.00000
      5       8.8822      0.00000
      6       9.3206      0.00000
      7       9.6001      0.00000
      8       9.8422      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.2890      2.00000
      2      -1.9011      2.00000
      3       2.1046      2.00000
      4       4.1200      2.00000
      5       6.6836      0.00000
      6       9.3772      0.00000
      7      10.3588      0.00000
      8      12.3889      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0340      2.00000
      2       0.7830      2.00000
      3       1.7231      2.00000
      4       2.4214      2.00000
      5       5.3673      0.36808
      6      10.6407      0.00000
      7      12.6157      0.00000
      8      13.5079      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -4.7592      2.00000
      2      -0.3216      2.00000
      3       0.8649      2.00000
      4       4.2356      2.00000
      5       6.9548      0.00000
      6       8.7322      0.00000
      7      10.6108      0.00000
      8      11.1776      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7894      2.00000
      2      -0.1899      2.00000
      3       0.8229      2.00000
      4       4.6553      2.00000
      5       5.8346      0.00000
      6       8.9750      0.00000
      7      11.9635      0.00000
      8      15.7783      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.629  25.991   0.009  -0.029   0.031   0.017  -0.054   0.056
 25.991  36.266   0.013  -0.040   0.042   0.024  -0.074   0.077
  0.009   0.013   4.228  -0.004   0.004   7.879  -0.008   0.008
 -0.029  -0.040  -0.004   4.245  -0.019  -0.008   7.910  -0.035
  0.031   0.042   0.004  -0.019   4.246   0.008  -0.035   7.912
  0.017   0.024   7.879  -0.008   0.008  14.693  -0.014   0.015
 -0.054  -0.074  -0.008   7.910  -0.035  -0.014  14.748  -0.063
  0.056   0.077   0.008  -0.035   7.912   0.015  -0.063  14.753
 total augmentation occupancy for first ion, spin component:           1
  7.104  -2.816   0.458  -1.244   1.318  -0.131   0.354  -0.375
 -2.816   1.259  -0.247   0.528  -0.571   0.064  -0.157   0.168
  0.458  -0.247   2.547  -0.086   0.089  -0.479   0.027  -0.029
 -1.244   0.528  -0.086   3.822  -1.271   0.024  -0.858   0.404
  1.318  -0.571   0.089  -1.271   3.848  -0.027   0.405  -0.866
 -0.131   0.064  -0.479   0.024  -0.027   0.098  -0.008   0.009
  0.354  -0.157   0.027  -0.858   0.405  -0.008   0.206  -0.119
 -0.375   0.168  -0.029   0.404  -0.866   0.009  -0.119   0.209


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


    CHARGE:  cpu time    0.0312: real time    0.0232
    FORLOC:  cpu time    0.0000: real time    0.0005
    FORNL :  cpu time    0.1719: real time    0.1793
    STRESS:  cpu time    0.6094: real time    0.6154
    FORCOR:  cpu time    0.0156: real time    0.0117
    FORHAR:  cpu time    0.0000: real time    0.0030
    MIXING:  cpu time    0.0000: real time    0.0008
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -49.20386  -109.72526   -51.59839     9.74680    -9.01739   -74.37987
  Hartree     7.82286     4.83702     7.73763     0.81047    -0.73287    -6.92221
  E(xc)     -26.72393   -25.96002   -26.69939    -0.07046     0.07072     0.64835
  Local     -57.66740    -6.45230   -56.18247    -6.99332     6.41092    66.94857
  n-local    97.37537    80.74100    96.85794     1.75421    -1.69095   -16.09935
  augment   -13.22577   -13.11390   -13.24810     0.08145    -0.07853    -0.08108
  Kinetic    58.93472    67.01639    59.18631    -0.87221     0.68606    10.00617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      20.60517     0.63611    19.34672     4.45695    -4.35204   -19.87941
  in kB     807.39834    24.92546   758.08677   174.64226  -170.53139  -778.96000
  external pressure =      530.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.377E+02 0.963E+01 -.361E+02   -.336E+02 -.924E+01 0.320E+02   -.231E+02 -.500E+01 0.224E+02   -.280E-04 -.205E-04 -.188E-04
   -.377E+02 -.963E+01 0.361E+02   0.336E+02 0.924E+01 -.320E+02   0.231E+02 0.500E+01 -.224E+02   0.280E-04 0.205E-04 0.188E-04
 -----------------------------------------------------------------------------------------------
   0.939E-06 0.723E-06 -.214E-05   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.355E-14   -.136E-09 0.749E-10 -.144E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.80744      4.67582      3.89952       -18.864456     -4.601150     18.242341
      2.20816      2.18743      2.79967        18.864456      4.601150    -18.242341
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.54106961 eV

  energy  without entropy=       -2.53982319  energy(sigma->0) =       -2.54044640

 d Force = 0.7224295E+01[-0.630E+01, 0.207E+02]  d Energy =-0.3961077E+01 0.112E+02
 d Force = 0.1498252E+02[-0.120E+02, 0.420E+02]  d Ewald  =-0.8037536E+01 0.230E+02


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


    POTLOK:  cpu time    0.0781: real time    0.0763


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.685E+02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2678
 eigenvalue spectrum of G is  0.2678


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


    WAVPRE:  cpu time    0.0000: real time    0.0042
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        532.94 KBytes
  max/ min on nodes  :        133.56        132.88

    ORTHCH:  cpu time    0.0625: real time    0.0630
     LOOP+:  cpu time    5.9688: real time    5.9747


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


    POTLOK:  cpu time    0.0156: real time    0.0155
    SETDIJ:  cpu time    0.0625: real time    0.0628
     EDDAV:  cpu time    0.4531: real time    0.4647
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0232
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5679

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.2944980E+01  (-0.1681497E+02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5094643 magnetization 

 Broyden mixing:
  rms(total) = 0.87406E+00    rms(broyden)= 0.87403E+00
  rms(prec ) = 0.21950E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -17.30344105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02833907
  PAW double counting   =      1210.37769637    -1175.84770088
  entropy T*S    EENTRO =        -0.00064682
  eigenvalues    EBANDS =        -0.86390728
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.48605033 eV

  energy without entropy =       -5.48540351  energy(sigma->0) =       -5.48572692


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0625: real time    0.0640
    EDDIAG:  cpu time    0.1094: real time    0.1167
  RMM-DIIS:  cpu time    0.4219: real time    0.4141
    ORTHCH:  cpu time    0.0000: real time    0.0025
       DOS:  cpu time    0.0000: real time    0.0026
    CHARGE:  cpu time    0.0312: real time    0.0227
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6406: real time    0.6363

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1244849E+01  (-0.4745977E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5211452 magnetization 

 Broyden mixing:
  rms(total) = 0.27624E+00    rms(broyden)= 0.27624E+00
  rms(prec ) = 0.84372E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0407
  1.0407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -18.34168694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.91157578
  PAW double counting   =      1698.94313052    -1664.39812806
  entropy T*S    EENTRO =        -0.00070941
  eigenvalues    EBANDS =         1.28747966
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.24120161 eV

  energy without entropy =       -4.24049220  energy(sigma->0) =       -4.24084690


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




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


    POTLOK:  cpu time    0.0156: real time    0.0123
    SETDIJ:  cpu time    0.0469: real time    0.0602
    EDDIAG:  cpu time    0.0938: real time    0.0902
  RMM-DIIS:  cpu time    0.3438: real time    0.3420
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0234
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5316

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2645108E+00  (-0.6599378E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5199721 magnetization 

 Broyden mixing:
  rms(total) = 0.10552E+00    rms(broyden)= 0.10552E+00
  rms(prec ) = 0.17447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3949
  1.2127  1.5771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.40213390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83410095
  PAW double counting   =      1471.92032063    -1437.35749222
  entropy T*S    EENTRO =        -0.00184297
  eigenvalues    EBANDS =         2.51827025
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97669076 eV

  energy without entropy =       -3.97484779  energy(sigma->0) =       -3.97576928


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0125
    SETDIJ:  cpu time    0.0469: real time    0.0625
    EDDIAG:  cpu time    0.0938: real time    0.0924
  RMM-DIIS:  cpu time    0.3594: real time    0.3584
    ORTHCH:  cpu time    0.0156: real time    0.0021
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0379
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5682

 eigenvalue-minimisations  :  2053
 total energy-change (2. order) : 0.1729571E-02  (-0.2784681E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208517 magnetization 

 Broyden mixing:
  rms(total) = 0.64942E-01    rms(broyden)= 0.64942E-01
  rms(prec ) = 0.93648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5802
  0.9388  1.6665  2.1354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.24473056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85200574
  PAW double counting   =      1341.77024417    -1307.17987453
  entropy T*S    EENTRO =        -0.00175271
  eigenvalues    EBANDS =         2.35286977
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97496119 eV

  energy without entropy =       -3.97320848  energy(sigma->0) =       -3.97408484


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0171
    SETDIJ:  cpu time    0.0625: real time    0.0661
    EDDIAG:  cpu time    0.0938: real time    0.0945
  RMM-DIIS:  cpu time    0.3281: real time    0.3168
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0250
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5234

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.5910899E-04  (-0.3639746E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5210647 magnetization 

 Broyden mixing:
  rms(total) = 0.14723E-01    rms(broyden)= 0.14722E-01
  rms(prec ) = 0.29148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5300
  2.2745  1.0234  1.4111  1.4111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.11825324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86666610
  PAW double counting   =      1209.77190240    -1175.15908136
  entropy T*S    EENTRO =        -0.00176099
  eigenvalues    EBANDS =         2.21866880
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97490208 eV

  energy without entropy =       -3.97314109  energy(sigma->0) =       -3.97402159


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0145
    SETDIJ:  cpu time    0.0469: real time    0.0635
    EDDIAG:  cpu time    0.1094: real time    0.0918
  RMM-DIIS:  cpu time    0.3438: real time    0.3612
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0469: real time    0.0373
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5723

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.4812428E-04  (-0.1092542E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208937 magnetization 

 Broyden mixing:
  rms(total) = 0.61643E-02    rms(broyden)= 0.61641E-02
  rms(prec ) = 0.14962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7329
  2.7727  2.4229  1.0239  1.2226  1.2226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.19648309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86125779
  PAW double counting   =      1189.62316451    -1155.01091006
  entropy T*S    EENTRO =        -0.00174554
  eigenvalues    EBANDS =         2.29208961
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97485396 eV

  energy without entropy =       -3.97310842  energy(sigma->0) =       -3.97398119


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0176
    SETDIJ:  cpu time    0.0625: real time    0.0669
    EDDIAG:  cpu time    0.1406: real time    0.1276
  RMM-DIIS:  cpu time    0.3750: real time    0.3728
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0018
    CHARGE:  cpu time    0.0312: real time    0.0237
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6250: real time    0.6127

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6277191E-04  (-0.1820085E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208613 magnetization 

 Broyden mixing:
  rms(total) = 0.18039E-02    rms(broyden)= 0.18039E-02
  rms(prec ) = 0.44604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5874
  2.6623  2.4941  1.2970  1.2970  1.0053  0.7688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.17383282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86358030
  PAW double counting   =      1183.01474615    -1148.40175629
  entropy T*S    EENTRO =        -0.00176267
  eigenvalues    EBANDS =         2.27110634
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97479119 eV

  energy without entropy =       -3.97302852  energy(sigma->0) =       -3.97390985


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0000: real time    0.0137
    SETDIJ:  cpu time    0.0781: real time    0.0789
    EDDIAG:  cpu time    0.0938: real time    0.0879
  RMM-DIIS:  cpu time    0.3594: real time    0.3610
    ORTHCH:  cpu time    0.0000: real time    0.0026
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0257
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5715

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) : 0.5997324E-05  (-0.3358963E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208617 magnetization 

 Broyden mixing:
  rms(total) = 0.12541E-02    rms(broyden)= 0.12541E-02
  rms(prec ) = 0.26504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
  3.1039  2.5665  1.7845  1.4764  0.9927  0.9819  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.17468392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86350857
  PAW double counting   =      1184.08151842    -1149.46844678
  entropy T*S    EENTRO =        -0.00175957
  eigenvalues    EBANDS =         2.27180682
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97478519 eV

  energy without entropy =       -3.97302562  energy(sigma->0) =       -3.97390540


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0137
    SETDIJ:  cpu time    0.0625: real time    0.0676
    EDDIAG:  cpu time    0.1094: real time    0.1089
  RMM-DIIS:  cpu time    0.3281: real time    0.3273
    ORTHCH:  cpu time    0.0000: real time    0.0035
       DOS:  cpu time    0.0156: real time    0.0015
    CHARGE:  cpu time    0.0156: real time    0.0242
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5471

 eigenvalue-minimisations  :  1886
 total energy-change (2. order) : 0.1922081E-05  (-0.3881789E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208588 magnetization 

 Broyden mixing:
  rms(total) = 0.18707E-03    rms(broyden)= 0.18705E-03
  rms(prec ) = 0.36763E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5717
  2.8145  2.4132  1.7407  1.5388  0.9351  1.0202  1.0555  1.0555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.17772986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86327795
  PAW double counting   =      1186.48436679    -1151.87145021
  entropy T*S    EENTRO =        -0.00175681
  eigenvalues    EBANDS =         2.27477636
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97478327 eV

  energy without entropy =       -3.97302645  energy(sigma->0) =       -3.97390486


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0128
    SETDIJ:  cpu time    0.0625: real time    0.0703
    EDDIAG:  cpu time    0.0938: real time    0.0943
  RMM-DIIS:  cpu time    0.2500: real time    0.2492
    ORTHCH:  cpu time    0.0156: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4375: real time    0.4298

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) : 0.5231368E-07  (-0.2681806E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24257783
  -Hartree energ DENC   =       -19.17780825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86326228
  PAW double counting   =      1186.25242433    -1151.63948344
  entropy T*S    EENTRO =        -0.00175679
  eigenvalues    EBANDS =         2.27481481
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97478321 eV

  energy without entropy =       -3.97302643  energy(sigma->0) =       -3.97390482


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.2377       2 -84.2377



 E-fermi :   5.4306     XC(G=0):  -9.3444     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.6350      2.00000
      2       2.3343      2.00000
      3       4.4148      2.00000
      4       5.7455      0.00000
      5       7.0873      0.00000
      6       8.8039      0.00000
      7      10.1015      0.00000
      8      11.0201      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5924      2.00000
      2       1.6765      2.00000
      3       5.3714      1.90631
      4       5.4852      0.12285
      5       7.9097      0.00000
      6       8.6377      0.00000
      7       9.7451      0.00000
      8      10.0526      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.6001      2.00000
      2       1.7651      2.00000
      3       5.4400      0.79158
      4       5.8689      0.00000
      5       6.5661      0.00000
      6       8.9043      0.00000
      7       9.4913      0.00000
      8      10.9091      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.6360      2.00000
      2       2.3377      2.00000
      3       4.4298      2.00000
      4       5.7627      0.00000
      5       7.1232      0.00000
      6       8.5729      0.00000
      7      10.1832      0.00000
      8      11.0297      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.6336      2.00000
      2      -0.3375      2.00000
      3       3.4213      2.00000
      4       5.0715      2.00000
      5       7.6906      0.00000
      6       9.1866      0.00000
      7       9.5121      0.00000
      8      11.5196      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.9067      2.00000
      2       1.6746      2.00000
      3       2.5282      2.00000
      4       3.9641      2.00000
      5       6.6881      0.00000
      6       9.1592      0.00000
      7      10.6380      0.00000
      8      11.3247      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.6913      2.00000
      2      -0.0623      2.00000
      3       3.4396      2.00000
      4       5.5582      0.00031
      5       6.0667      0.00000
      6       8.4320      0.00000
      7      10.2902      0.00000
      8      12.2900      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.5275      2.00000
      2      -0.7740      2.00000
      3       3.8211      2.00000
      4       5.7351      0.00000
      5       7.1416      0.00000
      6       7.6144      0.00000
      7      10.6451      0.00000
      8      11.7410      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.8121      2.00000
      2       0.9764      2.00000
      3       2.1057      2.00000
      4       5.4262      1.10002
      5       7.1303      0.00000
      6       8.4243      0.00000
      7      10.1872      0.00000
      8      11.2550      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8192      2.00000
      2       1.0195      2.00000
      3       2.1088      2.00000
      4       5.4087      1.46532
      5       7.1432      0.00000
      6       8.3206      0.00000
      7      10.1437      0.00000
      8      11.2119      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.8391      2.00000
      2       1.3066      2.00000
      3       1.9503      2.00000
      4       5.6202      0.00000
      5       6.3131      0.00000
      6       8.3983      0.00000
      7      10.6621      0.00000
      8      11.0019      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.4893      2.00000
      2      -0.9086      2.00000
      3       3.7830      2.00000
      4       5.4874      0.10851
      5       7.9322      0.00000
      6       8.1330      0.00000
      7      10.2580      0.00000
      8      11.3500      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.8333      2.00000
      2       1.3110      2.00000
      3       1.8925      2.00000
      4       5.5974      0.00000
      5       6.4026      0.00000
      6       8.4340      0.00000
      7      10.6872      0.00000
      8      10.9713      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.9031      2.00000
      2       1.6429      2.00000
      3       2.5263      2.00000
      4       3.9784      2.00000
      5       6.6855      0.00000
      6       9.2762      0.00000
      7      10.6454      0.00000
      8      11.7065      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.6935      2.00000
      2      -0.0618      2.00000
      3       3.4882      2.00000
      4       5.5933      0.00000
      5       5.9350      0.00000
      6       8.5066      0.00000
      7      10.2662      0.00000
      8      11.9892      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6374      2.00000
      2      -0.3269      2.00000
      3       3.4617      2.00000
      4       5.0045      2.00000
      5       7.7545      0.00000
      6       9.0770      0.00000
      7       9.5618      0.00000
      8      11.7898      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.2500      2.00000
      2      -2.6036      2.00000
      3       3.6009      2.00000
      4       4.4456      2.00000
      5       7.1692      0.00000
      6       8.1804      0.00000
      7      11.2212      0.00000
      8      11.9734      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.2573      2.00000
      2       0.2260      2.00000
      3       1.9436      2.00000
      4       4.2980      2.00000
      5       5.7546      0.00000
      6       9.0672      0.00000
      7      10.4998      0.00000
      8      12.1815      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.5215      2.00000
      2      -2.1442      2.00000
      3       3.6438      2.00000
      4       4.9996      2.00000
      5       5.8238      0.00000
      6       7.4843      0.00000
      7      11.7983      0.00000
      8      12.5151      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6163      2.00000
      2      -1.9139      2.00000
      3       3.1038      2.00000
      4       4.7374      2.00000
      5       6.7796      0.00000
      6       8.0935      0.00000
      7      10.1888      0.00000
      8      11.5319      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2120      2.00000
      2       0.2537      2.00000
      3       1.3394      2.00000
      4       4.8235      2.00000
      5       7.1205      0.00000
      6       7.9018      0.00000
      7       9.6312      0.00000
      8      12.1543      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2243      2.00000
      2       0.3105      2.00000
      3       1.3348      2.00000
      4       4.8005      2.00000
      5       7.1519      0.00000
      6       7.8431      0.00000
      7       9.5496      0.00000
      8      12.1187      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -5.2243      2.00000
      2       0.2474      2.00000
      3       1.4241      2.00000
      4       5.0877      2.00000
      5       6.4421      0.00000
      6       7.6709      0.00000
      7      10.5424      0.00000
      8      12.2457      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.3805      2.00000
      2      -2.3648      2.00000
      3       3.1519      2.00000
      4       4.5083      2.00000
      5       7.9345      0.00000
      6       8.7512      0.00000
      7      10.1626      0.00000
      8      10.5615      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.2099      2.00000
      2       0.1815      2.00000
      3       1.4282      2.00000
      4       5.0716      2.00000
      5       6.5781      0.00000
      6       7.6485      0.00000
      7      10.5776      0.00000
      8      12.2732      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.2441      2.00000
      2       0.1663      2.00000
      3       1.9456      2.00000
      4       4.3219      2.00000
      5       5.7641      0.00000
      6       9.1518      0.00000
      7      10.5313      0.00000
      8      12.1445      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.5231      2.00000
      2      -2.1427      2.00000
      3       3.6861      2.00000
      4       5.0149      2.00000
      5       5.6883      0.00000
      6       7.5660      0.00000
      7      11.7572      0.00000
      8      12.5429      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2461      2.00000
      2      -2.6104      2.00000
      3       3.6374      2.00000
      4       4.3930      2.00000
      5       7.2559      0.00000
      6       8.0938      0.00000
      7      11.2736      0.00000
      8      11.9721      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0704      2.00000
      2       0.3828      2.00000
      3       4.5140      2.00000
      4       5.3177      1.99859
      5       7.2678      0.00000
      6       8.3776      0.00000
      7       9.8410      0.00000
      8      10.9089      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.2080      2.00000
      2       1.8474      2.00000
      3       3.1220      2.00000
      4       5.0780      2.00000
      5       5.8660      0.00000
      6       9.8563      0.00000
      7      10.9101      0.00000
      8      11.4873      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -6.0872      2.00000
      2       0.4867      2.00000
      3       4.8383      2.00000
      4       5.1017      2.00000
      5       6.6826      0.00000
      6       8.2090      0.00000
      7      10.1115      0.00000
      8      10.7533      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.1684      2.00000
      2       1.2565      2.00000
      3       4.0591      2.00000
      4       4.5737      2.00000
      5       6.1862      0.00000
      6       9.7542      0.00000
      7      10.0983      0.00000
      8      10.8344      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -6.2062      2.00000
      2       1.6617      2.00000
      3       3.2709      2.00000
      4       4.9632      2.00000
      5       7.2346      0.00000
      6       8.7408      0.00000
      7       9.4498      0.00000
      8      10.4185      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2073      2.00000
      2       1.6545      2.00000
      3       3.3019      2.00000
      4       4.9366      2.00000
      5       7.3161      0.00000
      6       8.7058      0.00000
      7       9.4251      0.00000
      8      10.3191      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -6.2015      2.00000
      2       1.5661      2.00000
      3       3.2883      2.00000
      4       5.1785      2.00000
      5       7.2914      0.00000
      6       8.1004      0.00000
      7       9.7377      0.00000
      8      11.5080      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.1443      2.00000
      2       1.0126      2.00000
      3       4.1182      2.00000
      4       4.4937      2.00000
      5       6.8640      0.00000
      6       9.6161      0.00000
      7      10.8771      0.00000
      8      11.0624      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -6.1983      2.00000
      2       1.5447      2.00000
      3       3.2709      2.00000
      4       5.1573      2.00000
      5       7.4733      0.00000
      6       8.0779      0.00000
      7       9.7244      0.00000
      8      11.4974      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -6.2050      2.00000
      2       1.8354      2.00000
      3       3.0863      2.00000
      4       5.1074      2.00000
      5       5.8720      0.00000
      6      10.0135      0.00000
      7      10.8302      0.00000
      8      11.5877      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.0873      2.00000
      2       0.4899      2.00000
      3       4.8202      2.00000
      4       5.1642      2.00000
      5       6.5562      0.00000
      6       8.2503      0.00000
      7      10.0914      0.00000
      8      10.8537      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0683      2.00000
      2       0.3736      2.00000
      3       4.4662      2.00000
      4       5.3492      1.97870
      5       7.3273      0.00000
      6       8.4421      0.00000
      7       9.8074      0.00000
      8      10.8694      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.3560      2.00000
      2       0.1052      2.00000
      3       2.4949      2.00000
      4       4.5126      2.00000
      5       5.8489      0.00000
      6       8.0768      0.00000
      7       9.6888      0.00000
      8      12.9898      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.3722      2.00000
      2       0.2229      2.00000
      3       2.5010      2.00000
      4       4.0617      2.00000
      5       6.9295      0.00000
      6       7.0775      0.00000
      7      10.1197      0.00000
      8      11.7617      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.4503      2.00000
      2       1.1096      2.00000
      3       2.0308      2.00000
      4       3.6093      2.00000
      5       4.9963      2.00000
      6       9.5464      0.00000
      7      11.5799      0.00000
      8      12.4813      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1180      2.00000
      2      -0.9635      2.00000
      3       3.6857      2.00000
      4       4.2418      2.00000
      5       6.3625      0.00000
      6       7.0429      0.00000
      7      11.3288      0.00000
      8      12.8349      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3551      2.00000
      2       0.2950      2.00000
      3       2.3785      2.00000
      4       3.6704      2.00000
      5       5.9953      0.00000
      6       8.9457      0.00000
      7      11.4323      0.00000
      8      11.7521      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1248      2.00000
      2      -0.9431      2.00000
      3       3.7400      2.00000
      4       4.1937      2.00000
      5       6.3297      0.00000
      6       6.9963      0.00000
      7      11.3335      0.00000
      8      12.8653      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.1543      2.00000
      2      -0.8459      2.00000
      3       3.7359      2.00000
      4       4.3849      2.00000
      5       5.6313      0.00000
      6       7.3462      0.00000
      7      11.3032      0.00000
      8      12.1423      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1572      2.00000
      2      -0.8363      2.00000
      3       3.7724      2.00000
      4       4.4119      2.00000
      5       5.5076      0.02949
      6       7.3309      0.00000
      7      11.3572      0.00000
      8      12.2228      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.3951      2.00000
      2       0.7039      2.00000
      3       2.0167      2.00000
      4       3.7152      2.00000
      5       5.7798      0.00000
      6       8.9962      0.00000
      7      11.1217      0.00000
      8      11.2226      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3718      2.00000
      2       0.2070      2.00000
      3       2.5417      2.00000
      4       4.0101      2.00000
      5       7.0062      0.00000
      6       7.1185      0.00000
      7      10.0595      0.00000
      8      11.6389      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4550      2.00000
      2       1.1375      2.00000
      3       2.0582      2.00000
      4       3.5488      2.00000
      5       5.0030      2.00000
      6       9.5774      0.00000
      7      11.4693      0.00000
      8      12.4514      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.3635      2.00000
      2       0.1369      2.00000
      3       2.5179      2.00000
      4       4.5244      2.00000
      5       5.7270      0.00000
      6       8.0465      0.00000
      7       9.7427      0.00000
      8      12.9893      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.9286      2.00000
      2      -2.1171      2.00000
      3       2.4262      2.00000
      4       2.8633      2.00000
      5       7.2080      0.00000
      6       8.1604      0.00000
      7      11.1252      0.00000
      8      12.4102      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5359      2.00000
      2      -0.4884      2.00000
      3       1.3982      2.00000
      4       2.8259      2.00000
      5       6.4660      0.00000
      6       9.2270      0.00000
      7       9.5297      0.00000
      8      13.6348      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.3257      2.00000
      2      -0.9859      2.00000
      3       1.0601      2.00000
      4       3.2232      2.00000
      5       7.2720      0.00000
      6       9.1262      0.00000
      7      10.2308      0.00000
      8      11.2919      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0534      2.00000
      2      -1.8441      2.00000
      3       1.8676      2.00000
      4       3.4088      2.00000
      5       6.4303      0.00000
      6       9.0637      0.00000
      7      10.4301      0.00000
      8      12.1878      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.6532      2.00000
      2       0.3111      2.00000
      3       1.0532      2.00000
      4       2.3278      2.00000
      5       5.8996      0.00000
      6      10.4016      0.00000
      7      10.9242      0.00000
      8      12.1094      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2874      2.00000
      2      -1.2852      2.00000
      3       1.4545      2.00000
      4       3.6008      2.00000
      5       6.3630      0.00000
      6       8.8714      0.00000
      7      10.7382      0.00000
      8      11.7577      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2849      2.00000
      2      -1.2779      2.00000
      3       1.4483      2.00000
      4       3.4317      2.00000
      5       7.0465      0.00000
      6       8.3089      0.00000
      7      10.8919      0.00000
      8      11.3963      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.9669      2.00000
      2      -2.0075      2.00000
      3       1.9613      2.00000
      4       3.2139      2.00000
      5       7.1734      0.00000
      6       8.5073      0.00000
      7      10.5955      0.00000
      8      12.1700      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.6692      2.00000
      2       0.5089      2.00000
      3       0.9222      2.00000
      4       2.2991      2.00000
      5       5.8367      0.00000
      6       9.9338      0.00000
      7      11.2406      0.00000
      8      12.2056      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5230      2.00000
      2      -0.5253      2.00000
      3       1.3632      2.00000
      4       2.8719      2.00000
      5       6.5546      0.00000
      6       9.1710      0.00000
      7       9.5192      0.00000
      8      15.6990      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3318      2.00000
      2      -0.9752      2.00000
      3       1.0792      2.00000
      4       3.2002      2.00000
      5       7.2241      0.00000
      6       9.2401      0.00000
      7      10.1565      0.00000
      8      11.2486      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9389      2.00000
      2      -2.0979      2.00000
      3       2.3851      2.00000
      4       2.9021      2.00000
      5       7.1936      0.00000
      6       8.1360      0.00000
      7      11.1269      0.00000
      8      12.4626      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0687      2.00000
      2      -1.8209      2.00000
      3       1.9137      2.00000
      4       3.3640      2.00000
      5       6.3662      0.00000
      6       9.0590      0.00000
      7      10.4946      0.00000
      8      12.1311      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.6567      2.00000
      2       0.3231      2.00000
      3       1.0687      2.00000
      4       2.2981      2.00000
      5       5.9230      0.00000
      6      10.2614      0.00000
      7      11.0509      0.00000
      8      12.1776      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2708      2.00000
      2      -1.3153      2.00000
      3       1.4183      2.00000
      4       3.6484      2.00000
      5       6.3940      0.00000
      6       8.8963      0.00000
      7      10.7201      0.00000
      8      11.7553      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -4.2797      2.00000
      2      -1.2775      2.00000
      3       1.4015      2.00000
      4       3.4865      2.00000
      5       7.0246      0.00000
      6       8.2594      0.00000
      7      10.9555      0.00000
      8      11.4779      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.9564      2.00000
      2      -2.0301      2.00000
      3       1.9991      2.00000
      4       3.1738      2.00000
      5       7.2206      0.00000
      6       8.5457      0.00000
      7      10.4836      0.00000
      8      12.2574      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.6771      2.00000
      2       0.5656      2.00000
      3       0.9281      2.00000
      4       2.2477      2.00000
      5       5.8111      0.00000
      6      10.0474      0.00000
      7      11.1049      0.00000
      8      12.1525      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.2580      2.00000
      2      -1.2275      2.00000
      3       1.2418      2.00000
      4       3.1602      2.00000
      5       7.5613      0.00000
      6       9.1919      0.00000
      7      10.1703      0.00000
      8      11.2713      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.0712      2.00000
      2      -1.8629      2.00000
      3       2.3540      2.00000
      4       2.9908      2.00000
      5       6.5851      0.00000
      6       8.1042      0.00000
      7      11.2196      0.00000
      8      12.7831      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.5111      2.00000
      2      -0.5371      2.00000
      3       1.3241      2.00000
      4       2.7886      2.00000
      5       7.2286      0.00000
      6       8.3496      0.00000
      7       9.9490      0.00000
      8      13.2389      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.2584      2.00000
      2      -1.2221      2.00000
      3       1.2269      2.00000
      4       3.1765      2.00000
      5       7.5138      0.00000
      6       9.2739      0.00000
      7      10.1245      0.00000
      8      11.2565      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.5102      2.00000
      2      -0.5570      2.00000
      3       1.3735      2.00000
      4       2.7474      2.00000
      5       7.3122      0.00000
      6       8.3481      0.00000
      7       9.8556      0.00000
      8      13.3279      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.0778      2.00000
      2      -1.8522      2.00000
      3       2.3932      2.00000
      4       2.9569      2.00000
      5       6.5333      0.00000
      6       8.1071      0.00000
      7      11.2607      0.00000
      8      12.8248      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.0956      2.00000
      2      -0.1248      2.00000
      3       1.3947      2.00000
      4       4.8484      2.00000
      5       6.6843      0.00000
      6       9.1523      0.00000
      7       9.6782      0.00000
      8      10.7098      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.0005      2.00000
      2      -0.6423      2.00000
      3       2.1144      2.00000
      4       4.1109      2.00000
      5       6.7217      0.00000
      6       9.1575      0.00000
      7      10.2823      0.00000
      8      10.8248      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.5469      2.00000
      2      -1.9463      2.00000
      3       2.7641      2.00000
      4       4.4647      2.00000
      5       7.5932      0.00000
      6       8.4628      0.00000
      7      10.4581      0.00000
      8      11.5118      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.2106      2.00000
      2       0.8766      2.00000
      3       0.9992      2.00000
      4       3.9802      2.00000
      5       6.0327      0.00000
      6       8.9109      0.00000
      7      11.6527      0.00000
      8      13.2752      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.2835      2.00000
      2       0.8777      2.00000
      3       1.7291      2.00000
      4       3.1133      2.00000
      5       6.5952      0.00000
      6       8.5846      0.00000
      7      10.3552      0.00000
      8      13.1584      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.8659      2.00000
      2      -1.2221      2.00000
      3       2.9337      2.00000
      4       4.1250      2.00000
      5       6.7903      0.00000
      6       7.5202      0.00000
      7      11.3218      0.00000
      8      11.9481      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.7594      2.00000
      2      -1.4985      2.00000
      3       2.8861      2.00000
      4       4.0531      2.00000
      5       7.5341      0.00000
      6       8.1641      0.00000
      7      10.6795      0.00000
      8      11.5983      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1806      2.00000
      2       0.4115      2.00000
      3       1.3417      2.00000
      4       3.9396      2.00000
      5       6.3584      0.00000
      6       9.4581      0.00000
      7      10.8790      0.00000
      8      12.2095      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -5.2821      2.00000
      2       1.0821      2.00000
      3       1.4351      2.00000
      4       3.1080      2.00000
      5       6.8937      0.00000
      6       8.8452      0.00000
      7      10.0212      0.00000
      8      11.6852      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.9956      2.00000
      2      -0.6462      2.00000
      3       2.0622      2.00000
      4       4.1587      2.00000
      5       6.7906      0.00000
      6       9.0269      0.00000
      7      10.3433      0.00000
      8      10.8593      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.5522      2.00000
      2      -1.9349      2.00000
      3       2.7550      2.00000
      4       4.4817      2.00000
      5       7.5437      0.00000
      6       8.4648      0.00000
      7      10.4690      0.00000
      8      11.5063      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0832      2.00000
      2      -0.1665      2.00000
      3       1.3795      2.00000
      4       4.8865      2.00000
      5       6.7227      0.00000
      6       9.1325      0.00000
      7       9.7323      0.00000
      8      10.7249      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.2205      2.00000
      2       0.8951      2.00000
      3       1.0506      2.00000
      4       3.9297      2.00000
      5       5.9919      0.00000
      6       8.9320      0.00000
      7      11.6079      0.00000
      8      13.1508      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.2759      2.00000
      2       0.8178      2.00000
      3       1.7323      2.00000
      4       3.1446      2.00000
      5       6.6764      0.00000
      6       8.5539      0.00000
      7      10.3561      0.00000
      8      13.2186      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.8635      2.00000
      2      -1.2230      2.00000
      3       2.8863      2.00000
      4       4.1850      2.00000
      5       6.7616      0.00000
      6       7.5122      0.00000
      7      11.3339      0.00000
      8      12.0046      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.7504      2.00000
      2      -1.5170      2.00000
      3       2.8466      2.00000
      4       4.1108      2.00000
      5       7.4963      0.00000
      6       8.2064      0.00000
      7      10.7048      0.00000
      8      11.6352      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.1898      2.00000
      2       0.4625      2.00000
      3       1.3367      2.00000
      4       3.8968      2.00000
      5       6.3810      0.00000
      6       9.4316      0.00000
      7      10.8974      0.00000
      8      12.6836      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.2792      2.00000
      2       1.0930      2.00000
      3       1.3968      2.00000
      4       3.1357      2.00000
      5       6.8396      0.00000
      6       8.8705      0.00000
      7      10.0595      0.00000
      8      11.7517      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.6317      2.00000
      2      -1.7617      2.00000
      3       2.6911      2.00000
      4       4.7163      2.00000
      5       6.7317      0.00000
      6       8.5326      0.00000
      7      10.7421      0.00000
      8      11.4458      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.1196      2.00000
      2       0.0956      2.00000
      3       1.2283      2.00000
      4       4.7504      2.00000
      5       6.9204      0.00000
      6       8.2987      0.00000
      7      10.1926      0.00000
      8      10.6784      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.8995      2.00000
      2      -1.0090      2.00000
      3       2.2512      2.00000
      4       4.0030      2.00000
      5       7.7752      0.00000
      6       9.2058      0.00000
      7      10.0009      0.00000
      8      10.8576      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.6356      2.00000
      2      -1.7553      2.00000
      3       2.7163      2.00000
      4       4.7002      2.00000
      5       6.6620      0.00000
      6       8.5638      0.00000
      7      10.7144      0.00000
      8      11.4917      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.9037      2.00000
      2      -1.0026      2.00000
      3       2.2858      2.00000
      4       3.9508      2.00000
      5       7.8515      0.00000
      6       9.1430      0.00000
      7       9.9427      0.00000
      8      10.9316      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1273      2.00000
      2       0.0962      2.00000
      3       1.2800      2.00000
      4       4.7015      2.00000
      5       6.8851      0.00000
      6       8.4020      0.00000
      7      10.0956      0.00000
      8      10.6390      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.1074      2.00000
      2      -1.9015      2.00000
      3       2.7745      2.00000
      4       4.1621      2.00000
      5       4.6295      2.00000
      6       7.0397      0.00000
      7      12.0898      0.00000
      8      14.0135      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.0730      2.00000
      2      -1.9632      2.00000
      3       2.9990      2.00000
      4       3.3843      2.00000
      5       5.7375      0.00000
      6       6.4891      0.00000
      7      12.3771      0.00000
      8      14.4111      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.7241      2.00000
      2       0.4021      2.00000
      3       1.4850      2.00000
      4       2.6573      2.00000
      5       4.5060      2.00000
      6       8.7437      0.00000
      7      12.9888      0.00000
      8      13.8479      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3289      2.00000
      2      -1.3880      2.00000
      3       2.4298      2.00000
      4       3.4329      2.00000
      5       5.9908      0.00000
      6       6.5837      0.00000
      7      11.5744      0.00000
      8      13.2258      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6154      2.00000
      2       0.3535      2.00000
      3       0.5894      2.00000
      4       3.2368      2.00000
      5       5.4728      0.23235
      6       8.0305      0.00000
      7      12.1702      0.00000
      8      12.7634      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.3375      2.00000
      2      -1.3619      2.00000
      3       2.3841      2.00000
      4       3.4923      2.00000
      5       5.9624      0.00000
      6       6.5148      0.00000
      7      11.6301      0.00000
      8      13.3316      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.3216      2.00000
      2      -1.4120      2.00000
      3       2.3032      2.00000
      4       4.2142      2.00000
      5       4.7194      2.00000
      6       7.2474      0.00000
      7      11.3005      0.00000
      8      14.4526      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3389      2.00000
      2      -1.3748      2.00000
      3       2.3389      2.00000
      4       4.2241      2.00000
      5       4.6191      2.00000
      6       7.2151      0.00000
      7      11.3507      0.00000
      8      14.4988      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.5853      2.00000
      2      -0.1073      2.00000
      3       1.0274      2.00000
      4       3.2229      2.00000
      5       5.5206      0.01091
      6       8.0246      0.00000
      7      12.4387      0.00000
      8      12.9278      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.0536      2.00000
      2      -1.9997      2.00000
      3       3.0505      2.00000
      4       3.3243      2.00000
      5       5.7573      0.00000
      6       6.5514      0.00000
      7      12.3323      0.00000
      8      14.2790      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.7209      2.00000
      2       0.3826      2.00000
      3       1.4805      2.00000
      4       2.6828      2.00000
      5       4.5027      2.00000
      6       8.7368      0.00000
      7      13.0325      0.00000
      8      13.8475      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.1239      2.00000
      2      -1.8726      2.00000
      3       2.8247      2.00000
      4       4.1750      2.00000
      5       4.5232      2.00000
      6       7.0062      0.00000
      7      12.1549      0.00000
      8      15.1152      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6277      2.00000
      2       0.6066      2.00000
      3       2.1978      2.00000
      4       5.4075      1.48756
      5       6.3646      0.00000
      6       8.1556      0.00000
      7      10.3676      0.00000
      8      11.1931      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0529      2.00000
      2      -1.7194      2.00000
      3       4.2624      2.00000
      4       5.0437      2.00000
      5       7.0233      0.00000
      6       8.2387      0.00000
      7      10.9525      0.00000
      8      11.8822      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.1815      2.00000
      2      -1.3953      2.00000
      3       4.9725      2.00000
      4       5.2062      2.00000
      5       5.4735      0.22573
      6       7.3521      0.00000
      7      11.5073      0.00000
      8      12.0547      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6380      2.00000
      2       0.6585      2.00000
      3       2.1977      2.00000
      4       5.4221      1.18968
      5       6.3829      0.00000
      6       7.9506      0.00000
      7      10.3309      0.00000
      8      11.3093      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.7213      2.00000
      2      -0.4115      2.00000
      3       0.8510      2.00000
      4       4.2913      2.00000
      5       7.0193      0.00000
      6       8.6716      0.00000
      7      10.6057      0.00000
      8      11.3203      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0017      2.00000
      2       0.6946      2.00000
      3       1.7101      2.00000
      4       2.4285      2.00000
      5       5.3976      1.64936
      6      10.5842      0.00000
      7      11.6289      0.00000
      8      13.0622      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.7605      2.00000
      2      -0.2321      2.00000
      3       0.7820      2.00000
      4       4.8516      2.00000
      5       5.6425      0.00000
      6       8.9275      0.00000
      7      10.7444      0.00000
      8      12.1205      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0294      2.00000
      2      -2.2736      2.00000
      3       1.7940      2.00000
      4       4.1874      2.00000
      5       8.8692      0.00000
      6       9.4099      0.00000
      7       9.5458      0.00000
      8      10.0312      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.2318      2.00000
      2      -1.9952      2.00000
      3       2.0968      2.00000
      4       4.1228      2.00000
      5       6.8118      0.00000
      6       9.5048      0.00000
      7      10.4044      0.00000
      8      12.2605      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2361      2.00000
      2      -1.9934      2.00000
      3       2.1408      2.00000
      4       4.0527      2.00000
      5       6.8713      0.00000
      6       9.4769      0.00000
      7      10.3806      0.00000
      8      12.2950      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.4139      2.00000
      2      -1.6303      2.00000
      3       2.0653      2.00000
      4       4.9045      2.00000
      5       5.1807      2.00000
      6       8.9582      0.00000
      7      11.1589      0.00000
      8      12.7080      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.1760      2.00000
      2      -1.9996      2.00000
      3       1.6928      2.00000
      4       4.2548      2.00000
      5       8.3256      0.00000
      6       9.0456      0.00000
      7       9.2320      0.00000
      8      11.0024      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.4042      2.00000
      2      -1.6407      2.00000
      3       2.0103      2.00000
      4       4.8674      2.00000
      5       5.3394      1.99016
      6       8.8730      0.00000
      7      11.2135      0.00000
      8      12.7200      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0081      2.00000
      2       0.7546      2.00000
      3       1.6877      2.00000
      4       2.4003      2.00000
      5       5.3956      1.67756
      6      10.5802      0.00000
      7      11.5810      0.00000
      8      12.8461      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -4.7751      2.00000
      2      -0.2023      2.00000
      3       0.8200      2.00000
      4       4.8666      2.00000
      5       5.5052      0.03502
      6       9.0117      0.00000
      7      10.6733      0.00000
      8      12.1305      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7321      2.00000
      2      -0.3913      2.00000
      3       0.8789      2.00000
      4       4.2377      2.00000
      5       7.0617      0.00000
      6       8.6954      0.00000
      7      10.4907      0.00000
      8      11.2725      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.602  25.952   0.012   0.024  -0.022   0.022   0.043  -0.040
 25.952  36.212   0.016   0.032  -0.030   0.030   0.059  -0.056
  0.012   0.016   4.222   0.005  -0.005   7.867   0.009  -0.009
  0.024   0.032   0.005   4.236  -0.015   0.009   7.892  -0.028
 -0.022  -0.030  -0.005  -0.015   4.234  -0.009  -0.028   7.890
  0.022   0.030   7.867   0.009  -0.009  14.670   0.017  -0.016
  0.043   0.059   0.009   7.892  -0.028   0.017  14.716  -0.050
 -0.040  -0.056  -0.009  -0.028   7.890  -0.016  -0.050  14.711
 total augmentation occupancy for first ion, spin component:           1
  7.120  -2.858   0.663   1.306  -1.204  -0.197  -0.390   0.359
 -2.858   1.299  -0.350  -0.586   0.528   0.096   0.177  -0.161
  0.663  -0.350   2.510   0.167  -0.150  -0.487  -0.051   0.044
  1.306  -0.586   0.167   3.833  -1.366  -0.049  -0.884   0.431
 -1.204   0.528  -0.150  -1.366   3.785   0.042   0.431  -0.870
 -0.197   0.096  -0.487  -0.049   0.042   0.103   0.015  -0.013
 -0.390   0.177  -0.051  -0.884   0.431   0.015   0.218  -0.127
  0.359  -0.161   0.044   0.431  -0.870  -0.013  -0.127   0.214


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


    CHARGE:  cpu time    0.0156: real time    0.0223
    FORLOC:  cpu time    0.0000: real time    0.0009
    FORNL :  cpu time    0.2188: real time    0.2198
    STRESS:  cpu time    0.5781: real time    0.5673
    FORCOR:  cpu time    0.0156: real time    0.0120
    FORHAR:  cpu time    0.0000: real time    0.0034
    MIXING:  cpu time    0.0000: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -55.28170  -105.63172   -52.32924   -11.05927    12.54905   -69.18736
  Hartree     7.23861     4.58188     7.35709    -0.95393     1.14335    -6.85746
  E(xc)     -26.41751   -25.75357   -26.45209     0.09766    -0.10065     0.61873
  Local     -52.54840    -7.59769   -54.58079     8.38385    -9.77632    64.87453
  n-local    93.89796    79.54261    94.61861    -2.30261     2.45473   -15.21124
  augment   -13.07505   -12.81741   -13.06408    -0.03495     0.05565     0.11793
  Kinetic    58.55436    65.20663    58.27654     0.70397    -0.99404     8.72048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.66146     0.82391    17.11923    -5.16529     5.33177   -16.92438
  in kB     613.68267    32.28422   670.80410  -202.39797   208.92127  -663.16912
  external pressure =      438.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.306E+02 0.125E+02 0.327E+02   0.264E+02 -.118E+02 -.284E+02   0.187E+02 -.656E+01 -.196E+02   0.694E-04 -.954E-05 -.706E-04
   0.306E+02 -.125E+02 -.327E+02   -.264E+02 0.118E+02 0.284E+02   -.187E+02 0.656E+01 0.196E+02   -.694E-04 0.954E-05 0.706E-04
 -----------------------------------------------------------------------------------------------
   0.236E-05 0.869E-06 -.197E-05   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.355E-14   0.185E-09 -.405E-09 0.231E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56576      4.61688      4.13323        14.591182     -5.842691    -15.354070
      2.44984      2.24638      2.56596       -14.591182      5.842691     15.354070
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.97478321 eV

  energy  without entropy=       -3.97302643  energy(sigma->0) =       -3.97390482

 d Force = 0.2323392E+01[-0.135E+02, 0.182E+02]  d Energy = 0.1433714E+01 0.890E+00
 d Force = 0.3790885E+01[-0.247E+02, 0.323E+02]  d Ewald  = 0.2715149E+01 0.108E+01


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


    POTLOK:  cpu time    0.0781: real time    0.0724


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.466E+02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2380
 eigenvalue spectrum of G is  0.0275  2.4485


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


    WAVPRE:  cpu time    0.0000: real time    0.0046
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        533.44 KBytes
  max/ min on nodes  :        133.81        133.00

    ORTHCH:  cpu time    0.0625: real time    0.0630
     LOOP+:  cpu time    6.5938: real time    6.5988


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


    POTLOK:  cpu time    0.0156: real time    0.0133
    SETDIJ:  cpu time    0.0625: real time    0.0583
     EDDAV:  cpu time    0.4375: real time    0.4353
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0320
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5408

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.4849609E+01  (-0.6528685E+01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4740793 magnetization 

 Broyden mixing:
  rms(total) = 0.41445E+00    rms(broyden)= 0.41443E+00
  rms(prec ) = 0.10730E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -16.29094480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.91704454
  PAW double counting   =      1186.42338244    -1151.81043447
  entropy T*S    EENTRO =        -0.00072631
  eigenvalues    EBANDS =         3.67501728
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.82439248 eV

  energy without entropy =       -8.82366617  energy(sigma->0) =       -8.82402932


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0000: real time    0.0125
    SETDIJ:  cpu time    0.0781: real time    0.0688
    EDDIAG:  cpu time    0.0938: real time    0.0937
  RMM-DIIS:  cpu time    0.3438: real time    0.3561
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0156: real time    0.0015
    CHARGE:  cpu time    0.0156: real time    0.0240
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5590

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2353463E+00  (-0.1803735E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4793331 magnetization 

 Broyden mixing:
  rms(total) = 0.16094E+00    rms(broyden)= 0.16094E+00
  rms(prec ) = 0.49822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2926
  1.2926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.68540648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00315407
  PAW double counting   =      1196.38767387    -1161.65024586
  entropy T*S    EENTRO =        -0.00164803
  eigenvalues    EBANDS =         3.26737649
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.58904616 eV

  energy without entropy =       -8.58739813  energy(sigma->0) =       -8.58822214


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0135
    SETDIJ:  cpu time    0.0625: real time    0.0647
    EDDIAG:  cpu time    0.0938: real time    0.0986
  RMM-DIIS:  cpu time    0.3281: real time    0.3236
    ORTHCH:  cpu time    0.0156: real time    0.0028
       DOS:  cpu time    0.0000: real time    0.0019
    CHARGE:  cpu time    0.0312: real time    0.0410
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5467

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1053450E+00  (-0.2208803E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4788284 magnetization 

 Broyden mixing:
  rms(total) = 0.38555E-01    rms(broyden)= 0.38554E-01
  rms(prec ) = 0.73066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5156
  1.1281  1.9032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.59609134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05351455
  PAW double counting   =      1070.01184231    -1035.17492995
  entropy T*S    EENTRO =        -0.00123284
  eigenvalues    EBANDS =         3.23386729
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48370116 eV

  energy without entropy =       -8.48246833  energy(sigma->0) =       -8.48308474


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




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


    POTLOK:  cpu time    0.0156: real time    0.0149
    SETDIJ:  cpu time    0.0625: real time    0.0630
    EDDIAG:  cpu time    0.1250: real time    0.1247
  RMM-DIIS:  cpu time    0.3438: real time    0.3462
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0258
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5783

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.5995348E-06  (-0.6893632E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4786502 magnetization 

 Broyden mixing:
  rms(total) = 0.22856E-01    rms(broyden)= 0.22856E-01
  rms(prec ) = 0.42266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7545
  0.9905  2.1366  2.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.60991609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06338123
  PAW double counting   =      1034.51497527     -999.65644224
  entropy T*S    EENTRO =        -0.00124697
  eigenvalues    EBANDS =         3.23595277
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48370056 eV

  energy without entropy =       -8.48245359  energy(sigma->0) =       -8.48307708


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0123
    SETDIJ:  cpu time    0.0781: real time    0.0759
    EDDIAG:  cpu time    0.0938: real time    0.0922
  RMM-DIIS:  cpu time    0.3438: real time    0.3448
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0247
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5535

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1702173E-03  (-0.7487004E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4783505 magnetization 

 Broyden mixing:
  rms(total) = 0.44662E-02    rms(broyden)= 0.44661E-02
  rms(prec ) = 0.12285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
  1.0027  2.4357  1.7666  1.7666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.64222141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07314110
  PAW double counting   =       997.48785897     -962.60636380
  entropy T*S    EENTRO =        -0.00128187
  eigenvalues    EBANDS =         3.25526094
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48353035 eV

  energy without entropy =       -8.48224848  energy(sigma->0) =       -8.48288941


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0156
    SETDIJ:  cpu time    0.0469: real time    0.0585
    EDDIAG:  cpu time    0.1406: real time    0.1269
  RMM-DIIS:  cpu time    0.3438: real time    0.3502
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0257
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5809

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2703496E-04  (-0.3590536E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782895 magnetization 

 Broyden mixing:
  rms(total) = 0.38006E-02    rms(broyden)= 0.38006E-02
  rms(prec ) = 0.87435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  2.6424  2.6424  1.7639  0.9521  0.9521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.64268498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07360197
  PAW double counting   =      1000.60481995     -965.72254753
  entropy T*S    EENTRO =        -0.00126036
  eigenvalues    EBANDS =         3.25541367
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48350331 eV

  energy without entropy =       -8.48224295  energy(sigma->0) =       -8.48287313


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0137
    SETDIJ:  cpu time    0.0625: real time    0.0609
    EDDIAG:  cpu time    0.1250: real time    0.1291
  RMM-DIIS:  cpu time    0.3594: real time    0.3575
    ORTHCH:  cpu time    0.0000: real time    0.0021
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0238
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5891

 eigenvalue-minimisations  :  2047
 total energy-change (2. order) : 0.2957994E-04  (-0.2456523E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782728 magnetization 

 Broyden mixing:
  rms(total) = 0.12905E-02    rms(broyden)= 0.12905E-02
  rms(prec ) = 0.23353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7503
  2.7602  2.1687  1.9893  1.5296  1.0269  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.64440322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07374203
  PAW double counting   =      1002.11262035     -967.23025697
  entropy T*S    EENTRO =        -0.00126448
  eigenvalues    EBANDS =         3.25721470
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48347373 eV

  energy without entropy =       -8.48220925  energy(sigma->0) =       -8.48284149


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0142
    SETDIJ:  cpu time    0.0625: real time    0.0657
    EDDIAG:  cpu time    0.0938: real time    0.0918
  RMM-DIIS:  cpu time    0.4375: real time    0.4354
    ORTHCH:  cpu time    0.0000: real time    0.0020
       DOS:  cpu time    0.0000: real time    0.0024
    CHARGE:  cpu time    0.0312: real time    0.0269
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6406: real time    0.6394

 eigenvalue-minimisations  :  1971
 total energy-change (2. order) : 0.1472462E-05  (-0.6717748E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782735 magnetization 

 Broyden mixing:
  rms(total) = 0.22439E-03    rms(broyden)= 0.22438E-03
  rms(prec ) = 0.43270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6971
  2.8947  2.5325  1.8818  1.5411  1.0177  1.0177  0.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.64403862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07384723
  PAW double counting   =      1003.08508164     -968.20258838
  entropy T*S    EENTRO =        -0.00126716
  eigenvalues    EBANDS =         3.25682956
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48347226 eV

  energy without entropy =       -8.48220510  energy(sigma->0) =       -8.48283868


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0136
    SETDIJ:  cpu time    0.0781: real time    0.0779
    EDDIAG:  cpu time    0.1406: real time    0.1542
  RMM-DIIS:  cpu time    0.3750: real time    0.3694
    ORTHCH:  cpu time    0.0000: real time    0.0023
       DOS:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.6094: real time    0.6188

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.9286168E-07  (-0.1321534E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782735 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32650832
  -Hartree energ DENC   =       -15.64387544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07382194
  PAW double counting   =      1003.55625346     -968.67384725
  entropy T*S    EENTRO =        -0.00126678
  eigenvalues    EBANDS =         3.25672767
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48347235 eV

  energy without entropy =       -8.48220558  energy(sigma->0) =       -8.48283896


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.9049       2 -83.9049



 E-fermi :   5.8977     XC(G=0):  -9.4031     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.4217      2.00000
      2       2.7048      2.00000
      3       4.5111      2.00000
      4       6.6233      0.00000
      5       7.1060      0.00000
      6       8.0288      0.00000
      7       9.8924      0.00000
      8      10.2300      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3885      2.00000
      2       2.0393      2.00000
      3       5.6807      2.00000
      4       6.1920      0.00000
      5       7.2294      0.00000
      6       8.7065      0.00000
      7       8.9716      0.00000
      8      10.2340      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.3857      2.00000
      2       1.9971      2.00000
      3       5.6717      2.00000
      4       6.1501      0.00000
      5       7.4970      0.00000
      6       8.8181      0.00000
      7       8.8865      0.00000
      8      10.0207      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4246      2.00000
      2       2.7104      2.00000
      3       4.6380      2.00000
      4       6.6338      0.00000
      5       6.9969      0.00000
      6       7.7903      0.00000
      7       9.8542      0.00000
      8      10.4027      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.3887      2.00000
      2      -0.0391      2.00000
      3       3.3629      2.00000
      4       5.6102      2.00000
      5       7.0601      0.00000
      6       8.7672      0.00000
      7      10.1916      0.00000
      8      11.6584      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.6259      2.00000
      2       1.9980      2.00000
      3       2.5167      2.00000
      4       3.9131      2.00000
      5       7.1077      0.00000
      6       8.7630      0.00000
      7      10.3332      0.00000
      8      11.8779      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.3660      2.00000
      2      -0.1559      2.00000
      3       3.4154      2.00000
      4       5.5294      2.00000
      5       7.4022      0.00000
      6       9.0099      0.00000
      7       9.9756      0.00000
      8      11.5013      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.2274      2.00000
      2      -0.7349      2.00000
      3       3.6865      2.00000
      4       6.2740      0.00000
      5       7.6568      0.00000
      6       8.0857      0.00000
      7      10.7536      0.00000
      8      11.1658      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.5341      2.00000
      2       1.3823      2.00000
      3       1.8663      2.00000
      4       6.0214      0.00047
      5       6.9040      0.00000
      6       8.0838      0.00000
      7      10.3058      0.00000
      8      11.2700      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5539      2.00000
      2       1.4780      2.00000
      3       1.9478      2.00000
      4       5.7510      1.99997
      5       6.9670      0.00000
      6       8.0262      0.00000
      7      10.1434      0.00000
      8      11.3499      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.5463      2.00000
      2       1.3082      2.00000
      3       2.0744      2.00000
      4       5.7696      1.99971
      5       7.1632      0.00000
      6       7.9556      0.00000
      7      10.0127      0.00000
      8      11.4314      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.2424      2.00000
      2      -0.6780      2.00000
      3       3.6575      2.00000
      4       6.4651      0.00000
      5       7.3808      0.00000
      6       7.8946      0.00000
      7      10.7519      0.00000
      8      11.3842      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.5258      2.00000
      2       1.1940      2.00000
      3       2.0191      2.00000
      4       6.0042      0.00259
      5       7.1155      0.00000
      6       8.0237      0.00000
      7      10.1816      0.00000
      8      11.3681      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.6146      2.00000
      2       1.8622      2.00000
      3       2.5055      2.00000
      4       4.0319      2.00000
      5       7.1086      0.00000
      6       8.9061      0.00000
      7      10.5105      0.00000
      8      11.5217      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.3757      2.00000
      2      -0.1331      2.00000
      3       3.5608      2.00000
      4       5.2608      2.00000
      5       7.5158      0.00000
      6       8.9859      0.00000
      7       9.9888      0.00000
      8      11.4333      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3975      2.00000
      2      -0.0214      2.00000
      3       3.5202      2.00000
      4       5.3099      2.00000
      5       7.1663      0.00000
      6       8.7939      0.00000
      7      10.1944      0.00000
      8      11.7755      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.8960      2.00000
      2      -2.4762      2.00000
      3       3.4644      2.00000
      4       5.0007      2.00000
      5       6.7072      0.00000
      6       8.1063      0.00000
      7      11.4770      0.00000
      8      12.6474      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.8819      2.00000
      2       0.1414      2.00000
      3       2.1150      2.00000
      4       4.1962      2.00000
      5       6.3079      0.00000
      6       8.6819      0.00000
      7      10.2170      0.00000
      8      12.6681      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7034      2.00000
      2      -2.7456      2.00000
      3       3.5200      2.00000
      4       4.8516      2.00000
      5       7.0338      0.00000
      6       8.3064      0.00000
      7      11.3805      0.00000
      8      12.4001      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8907      2.00000
      2      -2.4540      2.00000
      3       3.0763      2.00000
      4       4.9170      2.00000
      5       7.8723      0.00000
      6       8.6481      0.00000
      7      10.0653      0.00000
      8      11.3635      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.8070      2.00000
      2      -0.0219      2.00000
      3       1.5715      2.00000
      4       5.2875      2.00000
      5       6.9141      0.00000
      6       7.6733      0.00000
      7      10.0321      0.00000
      8      12.4286      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8540      2.00000
      2       0.1696      2.00000
      3       1.5760      2.00000
      4       5.1044      2.00000
      5       6.8688      0.00000
      6       7.6696      0.00000
      7       9.8785      0.00000
      8      12.3940      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.8541      2.00000
      2       0.1897      2.00000
      3       1.5399      2.00000
      4       5.0460      2.00000
      5       7.1597      0.00000
      6       7.5941      0.00000
      7       9.6478      0.00000
      8      12.4069      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.0325      2.00000
      2      -2.2248      2.00000
      3       2.9988      2.00000
      4       5.0001      2.00000
      5       7.6288      0.00000
      6       8.4198      0.00000
      7      10.0417      0.00000
      8      11.6270      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.8081      2.00000
      2       0.0003      2.00000
      3       1.5382      2.00000
      4       5.2129      2.00000
      5       7.2083      0.00000
      6       7.5970      0.00000
      7       9.8069      0.00000
      8      12.4410      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.8358      2.00000
      2      -0.0478      2.00000
      3       2.0960      2.00000
      4       4.3676      2.00000
      5       6.2991      0.00000
      6       8.7757      0.00000
      7      10.3905      0.00000
      8      12.7422      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6956      2.00000
      2      -2.7584      2.00000
      3       3.6185      2.00000
      4       4.7119      2.00000
      5       7.1117      0.00000
      6       8.2270      0.00000
      7      11.4360      0.00000
      8      12.4506      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8944      2.00000
      2      -2.4815      2.00000
      3       3.5638      2.00000
      4       4.8400      2.00000
      5       6.7711      0.00000
      6       8.0755      0.00000
      7      11.5109      0.00000
      8      12.6751      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.8467      2.00000
      2       0.6754      2.00000
      3       4.6428      2.00000
      4       5.6913      2.00000
      5       7.0691      0.00000
      6       8.1867      0.00000
      7      10.4040      0.00000
      8      10.4297      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.9609      2.00000
      2       2.2582      2.00000
      3       2.9831      2.00000
      4       5.1044      2.00000
      5       6.4611      0.00000
      6       9.3085      0.00000
      7      10.6505      0.00000
      8      11.2364      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.8405      2.00000
      2       0.6302      2.00000
      3       4.6382      2.00000
      4       5.7030      2.00000
      5       7.1647      0.00000
      6       8.2699      0.00000
      7      10.3608      0.00000
      8      10.4472      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9045      2.00000
      2       1.2957      2.00000
      3       3.9673      2.00000
      4       4.9175      2.00000
      5       7.0388      0.00000
      6       9.6383      0.00000
      7      10.2652      0.00000
      8      10.8962      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.9548      2.00000
      2       1.8699      2.00000
      3       3.2744      2.00000
      4       5.4564      2.00000
      5       7.3035      0.00000
      6       8.2780      0.00000
      7       9.7241      0.00000
      8      10.7416      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9617      2.00000
      2       1.9029      2.00000
      3       3.3803      2.00000
      4       5.3277      2.00000
      5       7.1994      0.00000
      6       8.2703      0.00000
      7       9.8161      0.00000
      8      10.5764      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.9638      2.00000
      2       1.9494      2.00000
      3       3.3553      2.00000
      4       5.2423      2.00000
      5       7.3155      0.00000
      6       8.3050      0.00000
      7       9.7474      0.00000
      8      10.3805      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.9135      2.00000
      2       1.4110      2.00000
      3       3.8536      2.00000
      4       4.9479      2.00000
      5       6.9056      0.00000
      6       9.7063      0.00000
      7      10.0547      0.00000
      8      10.8260      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.9578      2.00000
      2       1.9385      2.00000
      3       3.2283      2.00000
      4       5.3743      2.00000
      5       7.3525      0.00000
      6       8.3422      0.00000
      7       9.6846      0.00000
      8      10.5619      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.9517      2.00000
      2       2.2430      2.00000
      3       2.8130      2.00000
      4       5.3434      2.00000
      5       6.4096      0.00000
      6       9.4260      0.00000
      7      10.7773      0.00000
      8      11.3626      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       0.6161      2.00000
      3       4.5284      2.00000
      4       5.9211      0.50873
      5       7.0491      0.00000
      6       8.2963      0.00000
      7      10.3380      0.00000
      8      10.5593      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8443      2.00000
      2       0.6682      2.00000
      3       4.5435      2.00000
      4       5.8869      1.24119
      5       6.9244      0.00000
      6       8.2185      0.00000
      7      10.4051      0.00000
      8      10.5725      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.0401      2.00000
      2       0.3029      2.00000
      3       2.4499      2.00000
      4       4.2492      2.00000
      5       6.6531      0.00000
      6       7.6743      0.00000
      7      10.2564      0.00000
      8      12.1180      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0333      2.00000
      2       0.2460      2.00000
      3       2.4888      2.00000
      4       4.3537      2.00000
      5       6.3743      0.00000
      6       7.9167      0.00000
      7      10.1682      0.00000
      8      12.3474      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.0985      2.00000
      2       1.2099      2.00000
      3       1.7764      2.00000
      4       3.7468      2.00000
      5       5.5152      2.00000
      6       9.3669      0.00000
      7      11.8380      0.00000
      8      12.1620      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8157      2.00000
      2      -0.7906      2.00000
      3       3.6290      2.00000
      4       4.4313      2.00000
      5       6.0801      0.00000
      6       7.5048      0.00000
      7      11.7586      0.00000
      8      12.3889      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0353      2.00000
      2       0.6320      2.00000
      3       1.9345      2.00000
      4       3.9595      2.00000
      5       6.3110      0.00000
      6       8.7620      0.00000
      7      11.4338      0.00000
      8      11.5646      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.8198      2.00000
      2      -0.7794      2.00000
      3       3.6276      2.00000
      4       4.4055      2.00000
      5       6.1250      0.00000
      6       7.5266      0.00000
      7      11.5610      0.00000
      8      12.4154      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.8078      2.00000
      2      -0.8199      2.00000
      3       3.6692      2.00000
      4       4.3266      2.00000
      5       6.3285      0.00000
      6       7.4024      0.00000
      7      11.6723      0.00000
      8      12.4871      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.7992      2.00000
      2      -0.8463      2.00000
      3       3.6357      2.00000
      4       4.4158      2.00000
      5       6.2791      0.00000
      6       7.3959      0.00000
      7      11.8185      0.00000
      8      12.4646      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0187      2.00000
      2       0.4435      2.00000
      3       2.1238      2.00000
      4       3.9443      2.00000
      5       6.3447      0.00000
      6       8.7511      0.00000
      7      11.5587      0.00000
      8      11.7001      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.0466      2.00000
      2       0.2912      2.00000
      3       2.5934      2.00000
      4       4.1689      2.00000
      5       6.3700      0.00000
      6       7.9476      0.00000
      7      10.1815      0.00000
      8      12.2058      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.1141      2.00000
      2       1.3565      2.00000
      3       1.7921      2.00000
      4       3.5479      2.00000
      5       5.5529      2.00000
      6       9.4492      0.00000
      7      11.5971      0.00000
      8      12.0122      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0497      2.00000
      2       0.3211      2.00000
      3       2.5731      2.00000
      4       4.0811      2.00000
      5       6.6590      0.00000
      6       7.7218      0.00000
      7      10.2303      0.00000
      8      11.9660      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2375      2.00000
      2      -2.3515      2.00000
      3       2.4794      2.00000
      4       2.7626      2.00000
      5       7.1067      0.00000
      6       8.6730      0.00000
      7      11.2799      0.00000
      8      12.8820      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.0031      2.00000
      2      -0.7113      2.00000
      3       1.4116      2.00000
      4       2.7194      2.00000
      5       7.4339      0.00000
      6       8.8033      0.00000
      7      10.0302      0.00000
      8      13.5502      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.6202      2.00000
      2      -1.5141      2.00000
      3       1.1173      2.00000
      4       3.3659      2.00000
      5       7.9492      0.00000
      6       9.1387      0.00000
      7      10.4048      0.00000
      8      11.7219      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.0015      2.00000
      2      -2.5858      2.00000
      3       1.8146      2.00000
      4       3.3884      2.00000
      5       7.2396      0.00000
      6       9.1116      0.00000
      7      11.1544      0.00000
      8      11.8855      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1398      2.00000
      2      -0.0116      2.00000
      3       1.1157      2.00000
      4       2.3761      2.00000
      5       6.3305      0.00000
      6      10.3623      0.00000
      7      11.0476      0.00000
      8      12.4078      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.7242      2.00000
      2      -1.4637      2.00000
      3       1.4853      2.00000
      4       3.3749      2.00000
      5       7.1910      0.00000
      6       8.8344      0.00000
      7      10.9991      0.00000
      8      11.8015      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7257      2.00000
      2      -1.4652      2.00000
      3       1.4952      2.00000
      4       3.4007      2.00000
      5       6.9902      0.00000
      6       9.0230      0.00000
      7      11.1420      0.00000
      8      11.6730      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.1492      2.00000
      2      -2.4072      2.00000
      3       1.7823      2.00000
      4       3.4328      2.00000
      5       7.0223      0.00000
      6       9.3117      0.00000
      7      11.0778      0.00000
      8      11.8832      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1320      2.00000
      2      -0.0587      2.00000
      3       1.1353      2.00000
      4       2.3942      2.00000
      5       6.3426      0.00000
      6      10.5420      0.00000
      7      10.9517      0.00000
      8      12.2999      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9821      2.00000
      2      -0.7389      2.00000
      3       1.2883      2.00000
      4       2.8599      2.00000
      5       7.4295      0.00000
      6       8.8182      0.00000
      7      10.0547      0.00000
      8      14.8293      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6327      2.00000
      2      -1.5017      2.00000
      3       1.1621      2.00000
      4       3.3076      2.00000
      5       7.9929      0.00000
      6       9.1201      0.00000
      7      10.3495      0.00000
      8      11.7128      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.2374      2.00000
      2      -2.3470      2.00000
      3       2.3208      2.00000
      4       2.9205      2.00000
      5       7.1224      0.00000
      6       8.7282      0.00000
      7      11.1194      0.00000
      8      12.9272      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.0155      2.00000
      2      -2.5820      2.00000
      3       1.9337      2.00000
      4       3.2595      2.00000
      5       7.2575      0.00000
      6       9.0847      0.00000
      7      11.0852      0.00000
      8      11.9794      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.1636      2.00000
      2       0.0972      2.00000
      3       1.1445      2.00000
      4       2.2507      2.00000
      5       6.3352      0.00000
      6      10.5075      0.00000
      7      10.8157      0.00000
      8      12.4510      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.6781      2.00000
      2      -1.5252      2.00000
      3       1.3589      2.00000
      4       3.5546      2.00000
      5       7.1361      0.00000
      6       8.8691      0.00000
      7      11.1277      0.00000
      8      11.8196      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -3.6721      2.00000
      2      -1.5440      2.00000
      3       1.3757      2.00000
      4       3.5875      2.00000
      5       6.9457      0.00000
      6       9.0773      0.00000
      7      11.2327      0.00000
      8      11.6728      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1946      2.00000
      2      -2.3617      2.00000
      3       1.8981      2.00000
      4       3.2912      2.00000
      5       7.0282      0.00000
      6       9.2680      0.00000
      7      11.0910      0.00000
      8      11.9077      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1534      2.00000
      2       0.0282      2.00000
      3       1.1748      2.00000
      4       2.2789      2.00000
      5       6.3560      0.00000
      6      10.6119      0.00000
      7      10.7948      0.00000
      8      12.3802      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.6798      2.00000
      2      -1.3853      2.00000
      3       1.0919      2.00000
      4       3.3165      2.00000
      5       7.9063      0.00000
      6       9.1429      0.00000
      7      10.3154      0.00000
      8      11.7200      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.0571      2.00000
      2      -2.5700      2.00000
      3       2.3355      2.00000
      4       2.9156      2.00000
      5       7.3215      0.00000
      6       8.6619      0.00000
      7      11.1682      0.00000
      8      12.7648      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.9876      2.00000
      2      -0.7353      2.00000
      3       1.3179      2.00000
      4       2.8595      2.00000
      5       7.2021      0.00000
      6       9.1035      0.00000
      7       9.9394      0.00000
      8      13.4794      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.6635      2.00000
      2      -1.4069      2.00000
      3       1.0493      2.00000
      4       3.3798      2.00000
      5       7.8859      0.00000
      6       9.1174      0.00000
      7      10.3930      0.00000
      8      11.7487      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.0162      2.00000
      2      -0.6770      2.00000
      3       1.4298      2.00000
      4       2.7042      2.00000
      5       7.1778      0.00000
      6       9.0748      0.00000
      7       9.9752      0.00000
      8      13.5743      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.0145      2.00000
      2      -2.6236      2.00000
      3       2.4928      2.00000
      4       2.7676      2.00000
      5       7.3134      0.00000
      6       8.6182      0.00000
      7      11.3079      0.00000
      8      12.7023      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.7581      2.00000
      2       0.0652      2.00000
      3       1.3629      2.00000
      4       4.7239      2.00000
      5       7.0559      0.00000
      6       9.1087      0.00000
      7       9.7100      0.00000
      8      10.8444      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.5313      2.00000
      2      -0.9502      2.00000
      3       2.2472      2.00000
      4       4.1122      2.00000
      5       7.9197      0.00000
      6       9.3366      0.00000
      7       9.9718      0.00000
      8      11.1635      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.1708      2.00000
      2      -1.8666      2.00000
      3       2.6234      2.00000
      4       4.8282      2.00000
      5       7.2711      0.00000
      6       8.9954      0.00000
      7      10.8466      0.00000
      8      11.4095      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.7939      2.00000
      2       0.3494      2.00000
      3       1.3450      2.00000
      4       4.0578      2.00000
      5       6.7457      0.00000
      6       9.1701      0.00000
      7      11.1466      0.00000
      8      12.2674      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9217      2.00000
      2       1.0960      2.00000
      3       1.5431      2.00000
      4       3.0250      2.00000
      5       7.3463      0.00000
      6       8.5878      0.00000
      7      10.2473      0.00000
      8      11.9907      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.3955      2.00000
      2      -1.4310      2.00000
      3       2.9859      2.00000
      4       4.0102      2.00000
      5       7.6157      0.00000
      6       8.4336      0.00000
      7      10.6944      0.00000
      8      12.0050      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4433      2.00000
      2      -1.3120      2.00000
      3       2.9716      2.00000
      4       4.0015      2.00000
      5       7.3955      0.00000
      6       8.2929      0.00000
      7      10.8330      0.00000
      8      12.1634      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.8068      2.00000
      2       0.4779      2.00000
      3       1.2606      2.00000
      4       4.0402      2.00000
      5       6.6791      0.00000
      6       9.0271      0.00000
      7      11.3465      0.00000
      8      12.4225      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.9223      2.00000
      2       0.9982      2.00000
      3       1.7025      2.00000
      4       2.9774      2.00000
      5       7.2541      0.00000
      6       8.5352      0.00000
      7      10.3989      0.00000
      8      12.1862      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.5149      2.00000
      2      -0.9738      2.00000
      3       2.1283      2.00000
      4       4.2880      2.00000
      5       7.8261      0.00000
      6       9.4157      0.00000
      7      10.0456      0.00000
      8      11.0724      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.1702      2.00000
      2      -1.8633      2.00000
      3       2.5745      2.00000
      4       4.9108      2.00000
      5       7.2191      0.00000
      6       9.1165      0.00000
      7      10.7947      0.00000
      8      11.2959      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.7251      2.00000
      2      -0.0204      2.00000
      3       1.2689      2.00000
      4       4.9612      2.00000
      5       6.9711      0.00000
      6       9.1062      0.00000
      7       9.8622      0.00000
      8      10.8608      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.8266      2.00000
      2       0.5109      2.00000
      3       1.3645      2.00000
      4       3.8734      2.00000
      5       6.7763      0.00000
      6       9.1203      0.00000
      7      11.1466      0.00000
      8      11.9782      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9050      2.00000
      2       0.9548      2.00000
      3       1.5466      2.00000
      4       3.1438      2.00000
      5       7.3358      0.00000
      6       8.6626      0.00000
      7      10.2364      0.00000
      8      12.1029      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.3734      2.00000
      2      -1.4712      2.00000
      3       2.8451      2.00000
      4       4.2201      2.00000
      5       7.5220      0.00000
      6       8.4215      0.00000
      7      10.8802      0.00000
      8      11.9946      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4252      2.00000
      2      -1.3429      2.00000
      3       2.8192      2.00000
      4       4.2192      2.00000
      5       7.3084      0.00000
      6       8.2750      0.00000
      7      11.0041      0.00000
      8      12.1690      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.8395      2.00000
      2       0.6552      2.00000
      3       1.2771      2.00000
      4       3.8382      2.00000
      5       6.7020      0.00000
      6       8.9898      0.00000
      7      11.3427      0.00000
      8      12.9743      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.9035      2.00000
      2       0.8457      2.00000
      3       1.6996      2.00000
      4       3.1144      2.00000
      5       7.2754      0.00000
      6       8.5946      0.00000
      7      10.3522      0.00000
      8      12.3165      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.1309      2.00000
      2      -1.9419      2.00000
      3       2.6157      2.00000
      4       4.8308      2.00000
      5       7.4558      0.00000
      6       9.0670      0.00000
      7      10.7455      0.00000
      8      11.3532      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.7093      2.00000
      2      -0.1321      2.00000
      3       1.3464      2.00000
      4       5.0183      2.00000
      5       6.8988      0.00000
      6       9.3581      0.00000
      7       9.8098      0.00000
      8      10.7601      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.5583      2.00000
      2      -0.8203      2.00000
      3       2.0270      2.00000
      4       4.3245      2.00000
      5       7.5686      0.00000
      6       9.3894      0.00000
      7      10.0851      0.00000
      8      11.0807      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.1264      2.00000
      2      -1.9547      2.00000
      3       2.6619      2.00000
      4       4.7677      2.00000
      5       7.5140      0.00000
      6       8.9420      0.00000
      7      10.8204      0.00000
      8      11.4257      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.5744      2.00000
      2      -0.7982      2.00000
      3       2.1517      2.00000
      4       4.1391      2.00000
      5       7.6236      0.00000
      6       9.3766      0.00000
      7      10.0156      0.00000
      8      11.1373      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.7449      2.00000
      2      -0.0286      2.00000
      3       1.4220      2.00000
      4       4.7777      2.00000
      5       6.9869      0.00000
      6       9.3058      0.00000
      7       9.7124      0.00000
      8      10.7451      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.3629      2.00000
      2      -2.2754      2.00000
      3       2.7815      2.00000
      4       3.5646      2.00000
      5       5.8313      1.93985
      6       6.8489      0.00000
      7      13.2188      0.00000
      8      14.4814      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -3.3903      2.00000
      2      -2.2378      2.00000
      3       2.7419      2.00000
      4       3.6854      2.00000
      5       5.5617      2.00000
      6       7.0348      0.00000
      7      13.0505      0.00000
      8      14.4133      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.2133      2.00000
      2       0.0604      2.00000
      3       1.4503      2.00000
      4       2.7618      2.00000
      5       5.0143      2.00000
      6       8.6004      0.00000
      7      13.5384      0.00000
      8      13.7365      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7905      2.00000
      2      -1.5354      2.00000
      3       2.4136      2.00000
      4       3.5210      2.00000
      5       5.6988      2.00000
      6       7.1397      0.00000
      7      12.0459      0.00000
      8      14.0779      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0494      2.00000
      2      -0.4041      2.00000
      3       0.9790      2.00000
      4       3.4393      2.00000
      5       5.9477      0.15730
      6       7.7798      0.00000
      7      12.8293      0.00000
      8      13.3790      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7633      2.00000
      2      -1.5789      2.00000
      3       2.2841      2.00000
      4       3.7249      2.00000
      5       5.6659      2.00000
      6       7.1334      0.00000
      7      12.0447      0.00000
      8      14.1290      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7735      2.00000
      2      -1.5526      2.00000
      3       2.2772      2.00000
      4       3.6156      2.00000
      5       5.9744      0.03005
      6       6.9038      0.00000
      7      12.1231      0.00000
      8      13.8848      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.7844      2.00000
      2      -1.5448      2.00000
      3       2.4200      2.00000
      4       3.4377      2.00000
      5       5.9986      0.00434
      6       6.9249      0.00000
      7      12.0912      0.00000
      8      13.8097      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.0651      2.00000
      2      -0.2948      2.00000
      3       0.8781      2.00000
      4       3.4439      2.00000
      5       5.9425      0.20510
      6       7.7799      0.00000
      7      12.7275      0.00000
      8      13.3172      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.4005      2.00000
      2      -2.2275      2.00000
      3       2.8977      2.00000
      4       3.4934      2.00000
      5       5.5783      2.00000
      6       7.0265      0.00000
      7      13.1263      0.00000
      8      14.4238      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.2005      2.00000
      2      -0.0008      2.00000
      3       1.4476      2.00000
      4       2.8314      2.00000
      5       5.0004      2.00000
      6       8.5835      0.00000
      7      13.6544      0.00000
      8      13.8237      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.3373      2.00000
      2      -2.3161      2.00000
      3       2.9484      2.00000
      4       3.3986      2.00000
      5       5.8326      1.93450
      6       6.8579      0.00000
      7      13.2476      0.00000
      8      14.5676      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.2915      2.00000
      2       0.5093      2.00000
      3       2.3328      2.00000
      4       6.2721      0.00000
      5       6.5370      0.00000
      6       7.1807      0.00000
      7      10.0123      0.00000
      8      12.1193      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8064      2.00000
      2      -1.4737      2.00000
      3       4.2222      2.00000
      4       5.8727      1.52083
      5       6.6392      0.00000
      6       7.5150      0.00000
      7      11.2273      0.00000
      8      12.1976      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.7517      2.00000
      2      -1.6090      2.00000
      3       4.2483      2.00000
      4       5.6707      2.00000
      5       6.9239      0.00000
      6       7.8681      0.00000
      7      11.1057      0.00000
      8      12.1837      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3251      2.00000
      2       0.6748      2.00000
      3       2.3553      2.00000
      4       6.1665      0.00000
      5       6.4893      0.00000
      6       7.0302      0.00000
      7       9.8241      0.00000
      8      12.2224      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.2744      2.00000
      2      -0.4924      2.00000
      3       0.8466      2.00000
      4       4.6288      2.00000
      5       6.4227      0.00000
      6       9.3698      0.00000
      7      10.8170      0.00000
      8      11.9512      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5556      2.00000
      2       0.4421      2.00000
      3       1.9181      2.00000
      4       2.2701      2.00000
      5       5.8854      1.27221
      6      10.8725      0.00000
      7      11.5521      0.00000
      8      13.2657      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.2558      2.00000
      2      -0.5620      2.00000
      3       0.8687      2.00000
      4       4.5343      2.00000
      5       6.7651      0.00000
      6       9.2772      0.00000
      7      10.6503      0.00000
      8      11.9043      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -3.3246      2.00000
      2      -2.5366      2.00000
      3       1.6274      2.00000
      4       4.5072      2.00000
      5       8.6818      0.00000
      6       9.4439      0.00000
      7       9.6057      0.00000
      8      11.1768      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.7644      2.00000
      2      -1.9794      2.00000
      3       1.9675      2.00000
      4       4.4921      2.00000
      5       6.3205      0.00000
      6       9.8279      0.00000
      7      11.3039      0.00000
      8      12.3434      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7989      2.00000
      2      -1.9433      2.00000
      3       2.1214      2.00000
      4       4.2415      2.00000
      5       6.3774      0.00000
      6       9.8022      0.00000
      7      11.2858      0.00000
      8      12.4152      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.6880      2.00000
      2      -2.1309      2.00000
      3       2.1629      2.00000
      4       4.1554      2.00000
      5       6.7077      0.00000
      6       9.9415      0.00000
      7      11.0679      0.00000
      8      12.2903      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -3.0106      2.00000
      2      -2.9028      2.00000
      3       1.6803      2.00000
      4       4.4842      2.00000
      5       8.6888      0.00000
      6       9.6356      0.00000
      7       9.7961      0.00000
      8      10.8628      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.6519      2.00000
      2      -2.1670      2.00000
      3       2.0153      2.00000
      4       4.3758      2.00000
      5       6.6538      0.00000
      6      10.0244      0.00000
      7      11.0470      0.00000
      8      12.1990      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5789      2.00000
      2       0.6219      2.00000
      3       1.9055      2.00000
      4       2.1233      2.00000
      5       5.8895      1.18316
      6      10.8572      0.00000
      7      11.4128      0.00000
      8      13.4625      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -4.3032      2.00000
      2      -0.4563      2.00000
      3       0.9474      2.00000
      4       4.3340      2.00000
      5       6.7984      0.00000
      6       9.2722      0.00000
      7      10.5303      0.00000
      8      11.8516      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.3230      2.00000
      2      -0.3793      2.00000
      3       0.9278      2.00000
      4       4.3989      2.00000
      5       6.4582      0.00000
      6       9.3710      0.00000
      7      10.7156      0.00000
      8      11.9121      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.508  25.822   0.011  -0.001   0.003   0.021  -0.002   0.005
 25.822  36.032   0.016  -0.001   0.004   0.029  -0.002   0.007
  0.011   0.016   4.196  -0.001   0.001   7.820  -0.001   0.001
 -0.001  -0.001  -0.001   4.200  -0.005  -0.001   7.826  -0.009
  0.003   0.004   0.001  -0.005   4.200   0.001  -0.009   7.826
  0.021   0.029   7.820  -0.001   0.001  14.583  -0.002   0.002
 -0.002  -0.002  -0.001   7.826  -0.009  -0.002  14.593  -0.016
  0.005   0.007   0.001  -0.009   7.826   0.002  -0.016  14.594
 total augmentation occupancy for first ion, spin component:           1
  6.390  -2.540   0.861  -0.181   0.290  -0.274   0.062  -0.096
 -2.540   1.162  -0.443   0.079  -0.145   0.132  -0.027   0.045
  0.861  -0.443   2.508  -0.024   0.136  -0.534   0.008  -0.041
 -0.181   0.079  -0.024   3.513  -1.353   0.008  -0.843   0.430
  0.290  -0.145   0.136  -1.353   3.536  -0.041   0.430  -0.850
 -0.274   0.132  -0.534   0.008  -0.041   0.123  -0.003   0.012
  0.062  -0.027   0.008  -0.843   0.430  -0.003   0.214  -0.129
 -0.096   0.045  -0.041   0.430  -0.850   0.012  -0.129   0.217


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


    CHARGE:  cpu time    0.0156: real time    0.0294
    FORLOC:  cpu time    0.0000: real time    0.0009
    FORNL :  cpu time    0.2500: real time    0.2397
    STRESS:  cpu time    0.6562: real time    0.6818
    FORCOR:  cpu time    0.0156: real time    0.0132
    FORHAR:  cpu time    0.0156: real time    0.0037
    MIXING:  cpu time    0.0000: real time    0.0007
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -64.26465   -93.08943   -64.97252     5.04980    -0.73709   -49.46679
  Hartree     5.84517     3.99701     5.80166     0.67306     0.02392    -5.79140
  E(xc)     -25.56242   -25.17171   -25.55250    -0.04280     0.01326     0.42645
  Local     -41.89142   -12.73282   -41.25323    -5.32104     0.12062    51.80751
  n-local    83.85304    75.49194    83.64751     1.03413    -0.26448   -10.40455
  augment   -12.21896   -11.83650   -12.21276    -0.04845    -0.00708     0.41807
  Kinetic    56.34726    59.31246    56.41787    -0.40700    -0.11440     5.58634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.40120    -0.73588     5.16920     0.93771    -0.96524    -7.42436
  in kB     211.64202   -28.83478   202.55142    36.74347   -37.82227  -290.91790
  external pressure =      128.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.114E+02 -.321E+01   -.412E+01 -.107E+02 0.244E+01   -.251E+01 -.587E+01 0.199E+01   -.383E-03 0.856E-04 0.539E-03
   -.483E+01 -.114E+02 0.321E+01   0.412E+01 0.107E+02 -.244E+01   0.251E+01 0.587E+01 -.199E+01   0.383E-03 -.856E-04 -.539E-03
 -----------------------------------------------------------------------------------------------
   0.283E-06 -.431E-07 0.127E-05   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   0.325E-09 -.624E-10 -.483E-10


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.68674      4.45655      3.99112        -1.806570     -5.157442      1.217489
      2.32886      2.40670      2.70807         1.806570      5.157442     -1.217489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.48347235 eV

  energy  without entropy=       -8.48220558  energy(sigma->0) =       -8.48283896

 d Force = 0.5319122E+01[ 0.871E+00, 0.977E+01]  d Energy = 0.4508689E+01 0.810E+00
 d Force = 0.9997838E+01[ 0.173E+01, 0.183E+02]  d Ewald  = 0.9083930E+01 0.914E+00


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


    POTLOK:  cpu time    0.0625: real time    0.0741


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.302E+01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1681
 eigenvalue spectrum of G is  0.1681


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


    WAVPRE:  cpu time    0.0156: real time    0.0043
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        531.12 KBytes
  max/ min on nodes  :        133.44        132.31

    ORTHCH:  cpu time    0.0781: real time    0.0773
     LOOP+:  cpu time    6.4062: real time    6.4163


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


    POTLOK:  cpu time    0.0156: real time    0.0130
    SETDIJ:  cpu time    0.0625: real time    0.0644
     EDDAV:  cpu time    0.5781: real time    0.5872
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0291
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6875: real time    0.6958

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.2004247E+01  (-0.3251688E+01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4562539 magnetization 

 Broyden mixing:
  rms(total) = 0.18645E+00    rms(broyden)= 0.18643E+00
  rms(prec ) = 0.37330E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -14.68015941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06929902
  PAW double counting   =      1003.49976014     -968.61734783
  entropy T*S    EENTRO =        -0.00048129
  eigenvalues    EBANDS =         4.35890568
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48771906 eV

  energy without entropy =      -10.48723777  energy(sigma->0) =      -10.48747841


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0136
    SETDIJ:  cpu time    0.0625: real time    0.0633
    EDDIAG:  cpu time    0.1094: real time    0.1066
  RMM-DIIS:  cpu time    0.3594: real time    0.3663
    ORTHCH:  cpu time    0.0156: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0156: real time    0.0263
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5803

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5938293E-01  (-0.8070201E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4611142 magnetization 

 Broyden mixing:
  rms(total) = 0.97630E-01    rms(broyden)= 0.97626E-01
  rms(prec ) = 0.23102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2021
  1.2021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -14.79590780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07036997
  PAW double counting   =      1013.42995577     -978.51044321
  entropy T*S    EENTRO =        -0.00102187
  eigenvalues    EBANDS =         4.37978242
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.54710199 eV

  energy without entropy =      -10.54608012  energy(sigma->0) =      -10.54659106


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0135
    SETDIJ:  cpu time    0.0781: real time    0.0712
    EDDIAG:  cpu time    0.1250: real time    0.1340
  RMM-DIIS:  cpu time    0.4062: real time    0.3986
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0241
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6562: real time    0.6457

 eigenvalue-minimisations  :  2059
 total energy-change (2. order) : 0.9801407E-02  (-0.3546230E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4609432 magnetization 

 Broyden mixing:
  rms(total) = 0.33872E-01    rms(broyden)= 0.33871E-01
  rms(prec ) = 0.65871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7588
  1.1188  2.3987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.01349458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06899685
  PAW double counting   =       933.79018184     -898.83774959
  entropy T*S    EENTRO =        -0.00060064
  eigenvalues    EBANDS =         4.57245656
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53730058 eV

  energy without entropy =      -10.53669994  energy(sigma->0) =      -10.53700026


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0469: real time    0.0613
    EDDIAG:  cpu time    0.1719: real time    0.1667
  RMM-DIIS:  cpu time    0.5000: real time    0.5160
    ORTHCH:  cpu time    0.0000: real time    0.0020
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0469: real time    0.0361
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7812: real time    0.7975

 eigenvalue-minimisations  :  2063
 total energy-change (2. order) :-0.1187230E-04  (-0.2259843E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4606818 magnetization 

 Broyden mixing:
  rms(total) = 0.12086E-01    rms(broyden)= 0.12086E-01
  rms(prec ) = 0.23137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8209
  1.0115  2.3906  2.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.09111555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06920745
  PAW double counting   =       898.07686919     -863.11245340
  entropy T*S    EENTRO =        -0.00059597
  eigenvalues    EBANDS =         4.63828804
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53731246 eV

  energy without entropy =      -10.53671648  energy(sigma->0) =      -10.53701447


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




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


    POTLOK:  cpu time    0.0156: real time    0.0179
    SETDIJ:  cpu time    0.0781: real time    0.0767
    EDDIAG:  cpu time    0.1406: real time    0.1466
  RMM-DIIS:  cpu time    0.5312: real time    0.5205
    ORTHCH:  cpu time    0.0000: real time    0.0020
       DOS:  cpu time    0.0000: real time    0.0016
    CHARGE:  cpu time    0.0312: real time    0.0323
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7969: real time    0.7985

 eigenvalue-minimisations  :  2051
 total energy-change (2. order) : 0.1236504E-05  (-0.2558506E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605658 magnetization 

 Broyden mixing:
  rms(total) = 0.12981E-02    rms(broyden)= 0.12981E-02
  rms(prec ) = 0.27066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  2.6696  1.0173  1.2686  2.1005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.12310386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06970201
  PAW double counting   =       881.25663504     -846.28713155
  entropy T*S    EENTRO =        -0.00059656
  eigenvalues    EBANDS =         4.66568505
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53731122 eV

  energy without entropy =      -10.53671466  energy(sigma->0) =      -10.53701294


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0208
    SETDIJ:  cpu time    0.0781: real time    0.0771
    EDDIAG:  cpu time    0.0938: real time    0.0920
  RMM-DIIS:  cpu time    0.4531: real time    0.4561
    ORTHCH:  cpu time    0.0000: real time    0.0024
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0286
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6719: real time    0.6790

 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.5510052E-05  (-0.1658074E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605502 magnetization 

 Broyden mixing:
  rms(total) = 0.68696E-03    rms(broyden)= 0.68695E-03
  rms(prec ) = 0.12562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  2.8924  2.5713  2.0699  0.9972  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.12708125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06963643
  PAW double counting   =       880.22408060     -845.25399622
  entropy T*S    EENTRO =        -0.00059674
  eigenvalues    EBANDS =         4.66901064
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53731673 eV

  energy without entropy =      -10.53671999  energy(sigma->0) =      -10.53701836


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0152
    SETDIJ:  cpu time    0.0625: real time    0.0667
    EDDIAG:  cpu time    0.1094: real time    0.1011
  RMM-DIIS:  cpu time    0.3438: real time    0.3450
    ORTHCH:  cpu time    0.0000: real time    0.0019
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0312: real time    0.0225
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5543

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.1690316E-05  (-0.3134249E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605501 magnetization 

 Broyden mixing:
  rms(total) = 0.11489E-03    rms(broyden)= 0.11489E-03
  rms(prec ) = 0.30953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7431
  2.7791  2.4332  1.9746  0.9834  1.0302  1.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.12803608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06944472
  PAW double counting   =       881.21107125     -846.24095407
  entropy T*S    EENTRO =        -0.00059683
  eigenvalues    EBANDS =         4.66973936
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53731842 eV

  energy without entropy =      -10.53672159  energy(sigma->0) =      -10.53702001


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0135
    SETDIJ:  cpu time    0.0469: real time    0.0599
    EDDIAG:  cpu time    0.0938: real time    0.0934
  RMM-DIIS:  cpu time    0.3281: real time    0.3154
    ORTHCH:  cpu time    0.0000: real time    0.0026
       DOS:  cpu time    0.0000: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.4844: real time    0.4876

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.2391926E-07  (-0.2400821E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605501 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40196356
  -Hartree energ DENC   =       -15.12860188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06941328
  PAW double counting   =       880.97876990     -846.00862909
  entropy T*S    EENTRO =        -0.00059685
  eigenvalues    EBANDS =         4.67025012
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53731840 eV

  energy without entropy =      -10.53672155  energy(sigma->0) =      -10.53701997


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5551       2 -83.5551



 E-fermi :   6.1751     XC(G=0):  -9.3437     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0627      2.00000
      2       4.0207      2.00000
      3       4.4710      2.00000
      4       6.1827      0.83008
      5       7.7362      0.00000
      6       8.2219      0.00000
      7       9.1000      0.00000
      8      10.1282      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0544      2.00000
      2       3.4925      2.00000
      3       5.0171      2.00000
      4       6.1974      0.52682
      5       7.9966      0.00000
      6       8.2912      0.00000
      7       8.8961      0.00000
      8      10.0342      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.0538      2.00000
      2       3.4681      2.00000
      3       5.0460      2.00000
      4       6.1913      0.64527
      5       8.0194      0.00000
      6       8.3141      0.00000
      7       8.8670      0.00000
      8      10.0231      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0716      2.00000
      2       4.4986      2.00000
      3       4.5863      2.00000
      4       5.3842      2.00000
      5       7.6886      0.00000
      6       8.3278      0.00000
      7       8.9552      0.00000
      8      10.3102      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.0040      2.00000
      2       0.6846      2.00000
      3       3.2660      2.00000
      4       5.2674      2.00000
      5       8.1141      0.00000
      6       9.1036      0.00000
      7       9.9310      0.00000
      8      11.5307      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1324      2.00000
      2       1.6645      2.00000
      3       3.2663      2.00000
      4       4.1435      2.00000
      5       7.9139      0.00000
      6       8.9744      0.00000
      7       9.5392      0.00000
      8      12.0141      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.9993      2.00000
      2       0.6529      2.00000
      3       3.2857      2.00000
      4       5.2752      2.00000
      5       8.1433      0.00000
      6       9.1233      0.00000
      7       9.9187      0.00000
      8      11.5136      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.9690      2.00000
      2       0.4799      2.00000
      3       3.2889      2.00000
      4       5.5496      2.00000
      5       8.3302      0.00000
      6       8.7819      0.00000
      7      10.0035      0.00000
      8      11.6400      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0431      2.00000
      2       0.9989      2.00000
      3       2.9628      2.00000
      4       5.3644      2.00000
      5       8.0086      0.00000
      6       8.7268      0.00000
      7       9.9023      0.00000
      8      11.6846      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1100      2.00000
      2       1.5139      2.00000
      3       2.9427      2.00000
      4       4.7447      2.00000
      5       8.0044      0.00000
      6       8.8045      0.00000
      7       9.4444      0.00000
      8      11.9205      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.1083      2.00000
      2       1.4987      2.00000
      3       2.9388      2.00000
      4       4.7707      2.00000
      5       8.0171      0.00000
      6       8.7978      0.00000
      7       9.4289      0.00000
      8      11.9307      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.9718      2.00000
      2       0.4977      2.00000
      3       3.2724      2.00000
      4       5.5592      2.00000
      5       8.3158      0.00000
      6       8.7518      0.00000
      7      10.0037      0.00000
      8      11.6601      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.0412      2.00000
      2       0.9839      2.00000
      3       2.9669      2.00000
      4       5.3815      2.00000
      5       8.0243      0.00000
      6       8.7110      0.00000
      7       9.8958      0.00000
      8      11.6973      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0938      2.00000
      2       1.2562      2.00000
      3       3.6750      2.00000
      4       4.0844      2.00000
      5       7.9667      0.00000
      6       9.0793      0.00000
      7       9.9749      0.00000
      8      11.7352      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.0280      2.00000
      2       0.7705      2.00000
      3       3.6506      2.00000
      4       4.6199      2.00000
      5       8.2110      0.00000
      6       9.2939      0.00000
      7       9.8676      0.00000
      8      11.5339      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0325      2.00000
      2       0.8005      2.00000
      3       3.6391      2.00000
      4       4.6040      2.00000
      5       8.1815      0.00000
      6       9.2676      0.00000
      7       9.8916      0.00000
      8      11.5645      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.7267      2.00000
      2      -1.5156      2.00000
      3       3.2553      2.00000
      4       4.4722      2.00000
      5       7.7390      0.00000
      6       8.9132      0.00000
      7      10.2292      0.00000
      8      12.7442      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2038      2.00000
      2      -0.3330      2.00000
      3       3.3950      2.00000
      4       3.5501      2.00000
      5       7.3604      0.00000
      6       8.7546      0.00000
      7       9.7222      0.00000
      8      13.0530      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7047      2.00000
      2      -1.5580      2.00000
      3       3.2725      2.00000
      4       4.4679      2.00000
      5       7.7683      0.00000
      6       8.9428      0.00000
      7      10.2181      0.00000
      8      12.7189      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7199      2.00000
      2      -1.5153      2.00000
      3       3.1052      2.00000
      4       4.5851      2.00000
      5       7.9925      0.00000
      6       9.1461      0.00000
      7       9.7183      0.00000
      8      12.4919      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.9936      2.00000
      2      -0.9006      2.00000
      3       2.8568      2.00000
      4       4.5607      2.00000
      5       7.6700      0.00000
      6       8.6998      0.00000
      7       9.8543      0.00000
      8      12.7796      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2011      2.00000
      2      -0.3151      2.00000
      3       2.8943      2.00000
      4       4.0785      2.00000
      5       7.5371      0.00000
      6       8.7373      0.00000
      7       9.4300      0.00000
      8      12.8873      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2011      2.00000
      2      -0.3132      2.00000
      3       2.8773      2.00000
      4       4.0944      2.00000
      5       7.5530      0.00000
      6       8.7542      0.00000
      7       9.3886      0.00000
      8      12.8791      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -3.7421      2.00000
      2      -1.4706      2.00000
      3       3.0787      2.00000
      4       4.5948      2.00000
      5       7.9805      0.00000
      6       9.1209      0.00000
      7       9.7003      0.00000
      8      12.5064      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.9941      2.00000
      2      -0.8980      2.00000
      3       2.8467      2.00000
      4       4.5668      2.00000
      5       7.6883      0.00000
      6       8.7090      0.00000
      7       9.8201      0.00000
      8      12.7693      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.9931      2.00000
      2      -0.9405      2.00000
      3       3.4542      2.00000
      4       3.9087      2.00000
      5       7.3681      0.00000
      6       8.8064      0.00000
      7      10.2842      0.00000
      8      13.3452      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6978      2.00000
      2      -1.5848      2.00000
      3       3.6613      2.00000
      4       4.0571      2.00000
      5       7.6574      0.00000
      6       8.9238      0.00000
      7      10.4335      0.00000
      8      13.0455      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7208      2.00000
      2      -1.5411      2.00000
      3       3.6370      2.00000
      4       4.0653      2.00000
      5       7.6292      0.00000
      6       8.9053      0.00000
      7      10.4357      0.00000
      8      13.0720      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.5201      2.00000
      2       1.9527      2.00000
      3       4.1990      2.00000
      4       4.9626      2.00000
      5       7.6947      0.00000
      6       9.0921      0.00000
      7      10.0228      0.00000
      8      10.5714      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.5636      2.00000
      2       2.8172      2.00000
      3       3.7550      2.00000
      4       4.3960      2.00000
      5       7.4754      0.00000
      6       9.1253      0.00000
      7      10.0651      0.00000
      8      10.5410      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.5188      2.00000
      2       1.9358      2.00000
      3       4.2183      2.00000
      4       4.9565      2.00000
      5       7.7065      0.00000
      6       9.1003      0.00000
      7      10.0287      0.00000
      8      10.5672      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5305      2.00000
      2       2.1634      2.00000
      3       3.9900      2.00000
      4       4.8315      2.00000
      5       7.7483      0.00000
      6       9.3867      0.00000
      7       9.8887      0.00000
      8      10.4151      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5475      2.00000
      2       2.4688      2.00000
      3       3.7113      2.00000
      4       4.8607      2.00000
      5       7.6607      0.00000
      6       9.1812      0.00000
      7       9.8293      0.00000
      8      10.4004      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5680      2.00000
      2       2.8971      2.00000
      3       3.7533      2.00000
      4       4.3253      2.00000
      5       7.5944      0.00000
      6       9.1992      0.00000
      7       9.8093      0.00000
      8      10.2704      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.5684      2.00000
      2       2.9179      2.00000
      3       3.7281      2.00000
      4       4.3277      2.00000
      5       7.6024      0.00000
      6       9.2199      0.00000
      7       9.7800      0.00000
      8      10.2518      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.5324      2.00000
      2       2.2006      2.00000
      3       3.9475      2.00000
      4       4.8341      2.00000
      5       7.7409      0.00000
      6       9.4007      0.00000
      7       9.8653      0.00000
      8      10.4028      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.5482      2.00000
      2       2.4919      2.00000
      3       3.6868      2.00000
      4       4.8555      2.00000
      5       7.6657      0.00000
      6       9.1996      0.00000
      7       9.8166      0.00000
      8      10.3829      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.5346      2.00000
      2       2.2828      2.00000
      3       3.7102      2.00000
      4       5.1186      2.00000
      5       7.4149      0.00000
      6       9.0277      0.00000
      7      10.4223      0.00000
      8      10.7328      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.5100      2.00000
      2       1.8446      2.00000
      3       4.1074      2.00000
      4       5.2548      2.00000
      5       7.5684      0.00000
      6       8.9737      0.00000
      7      10.3740      0.00000
      8      10.6366      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5114      2.00000
      2       1.8659      2.00000
      3       4.0886      2.00000
      4       5.2502      2.00000
      5       7.5556      0.00000
      6       8.9712      0.00000
      7      10.3742      0.00000
      8      10.6453      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.5395      2.00000
      2       0.7563      2.00000
      3       2.5881      2.00000
      4       3.7735      2.00000
      5       7.0009      0.00000
      6       8.3565      0.00000
      7      11.1560      0.00000
      8      11.9178      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5378      2.00000
      2       0.7363      2.00000
      3       2.6153      2.00000
      4       3.7718      2.00000
      5       6.9820      0.00000
      6       8.3685      0.00000
      7      11.1509      0.00000
      8      11.9426      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.5205      2.00000
      2       0.5897      2.00000
      3       2.9706      2.00000
      4       3.5741      2.00000
      5       6.5377      0.00000
      6       8.7402      0.00000
      7      11.6631      0.00000
      8      12.1517      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4635      2.00000
      2       0.2290      2.00000
      3       3.2632      2.00000
      4       3.6747      2.00000
      5       6.7440      0.00000
      6       8.3980      0.00000
      7      11.7377      0.00000
      8      12.3063      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.5182      2.00000
      2       0.6578      2.00000
      3       2.5721      2.00000
      4       3.8143      2.00000
      5       7.0995      0.00000
      6       8.3300      0.00000
      7      11.4767      0.00000
      8      11.8496      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.4817      2.00000
      2       0.3408      2.00000
      3       3.0293      2.00000
      4       3.7672      2.00000
      5       6.9309      0.00000
      6       8.3192      0.00000
      7      11.4392      0.00000
      8      12.2043      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4796      2.00000
      2       0.3302      2.00000
      3       3.0358      2.00000
      4       3.7660      2.00000
      5       6.9465      0.00000
      6       8.3066      0.00000
      7      11.4620      0.00000
      8      12.2020      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.4601      2.00000
      2       0.2104      2.00000
      3       3.2786      2.00000
      4       3.6767      2.00000
      5       6.7621      0.00000
      6       8.3769      0.00000
      7      11.7521      0.00000
      8      12.3101      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.5144      2.00000
      2       0.6257      2.00000
      3       2.6064      2.00000
      4       3.8121      2.00000
      5       7.0970      0.00000
      6       8.3283      0.00000
      7      11.4940      0.00000
      8      11.8725      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.5775      2.00000
      2       0.9916      2.00000
      3       2.7392      2.00000
      4       3.3744      2.00000
      5       6.8685      0.00000
      6       8.5505      0.00000
      7      11.1891      0.00000
      8      11.6186      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -4.5774      2.00000
      2       0.9977      2.00000
      3       2.9980      2.00000
      4       3.0944      2.00000
      5       6.6058      0.00000
      6       8.8552      0.00000
      7      11.4059      0.00000
      8      11.7095      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5780      2.00000
      2       0.9995      2.00000
      3       2.7180      2.00000
      4       3.3859      2.00000
      5       6.8911      0.00000
      6       8.5287      0.00000
      7      11.1933      0.00000
      8      11.5929      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7913      2.00000
      2      -1.5902      2.00000
      3       2.0335      2.00000
      4       2.5399      2.00000
      5       7.7523      0.00000
      6       9.8136      0.00000
      7      11.0303      0.00000
      8      12.9324      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.2004      2.00000
      2      -0.7473      2.00000
      3       1.5878      2.00000
      4       2.5063      2.00000
      5       7.8554      0.00000
      6       9.6754      0.00000
      7      10.6217      0.00000
      8      13.2973      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -2.7384      2.00000
      2      -1.5629      2.00000
      3       1.3369      2.00000
      4       3.1454      2.00000
      5       8.3483      0.00000
      6       9.3635      0.00000
      7      10.9390      0.00000
      8      12.7263      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -2.6062      2.00000
      2      -1.7892      2.00000
      3       1.5104      2.00000
      4       3.1073      2.00000
      5       7.9643      0.00000
      6       9.7067      0.00000
      7      11.2040      0.00000
      8      12.5361      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.0798      2.00000
      2      -1.0547      2.00000
      3       1.8717      2.00000
      4       2.4299      2.00000
      5       7.4726      0.00000
      6      10.2287      0.00000
      7      10.9679      0.00000
      8      12.8165      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.1254      2.00000
      2      -0.9227      2.00000
      3       1.5325      2.00000
      4       2.6999      2.00000
      5       7.8098      0.00000
      6       9.6776      0.00000
      7      10.9101      0.00000
      8      13.0874      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.1261      2.00000
      2      -0.9227      2.00000
      3       1.5400      2.00000
      4       2.6943      2.00000
      5       7.7815      0.00000
      6       9.7119      0.00000
      7      10.9268      0.00000
      8      13.0488      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -2.6282      2.00000
      2      -1.7599      2.00000
      3       1.5070      2.00000
      4       3.1065      2.00000
      5       7.9350      0.00000
      6       9.7313      0.00000
      7      11.2129      0.00000
      8      12.5268      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.0766      2.00000
      2      -1.0602      2.00000
      3       1.8580      2.00000
      4       2.4467      2.00000
      5       7.4724      0.00000
      6      10.2346      0.00000
      7      10.9813      0.00000
      8      12.7899      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.0595      2.00000
      2      -1.0394      2.00000
      3       1.4803      2.00000
      4       2.7746      2.00000
      5       8.0783      0.00000
      6       9.5836      0.00000
      7      10.4941      0.00000
      8      14.5060      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -2.8348      2.00000
      2      -1.4335      2.00000
      3       1.4428      2.00000
      4       2.9753      2.00000
      5       8.4357      0.00000
      6       9.3263      0.00000
      7      10.6727      0.00000
      8      12.7607      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -2.8145      2.00000
      2      -1.5276      2.00000
      3       1.7614      2.00000
      4       2.7634      2.00000
      5       8.0001      0.00000
      6       9.6940      0.00000
      7      10.6702      0.00000
      8      13.0130      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -2.6993      2.00000
      2      -1.7080      2.00000
      3       1.8380      2.00000
      4       2.7693      2.00000
      5       7.7706      0.00000
      6       9.8666      0.00000
      7      11.2161      0.00000
      8      12.5573      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.2309      2.00000
      2      -0.6877      2.00000
      3       1.7474      2.00000
      4       2.3172      2.00000
      5       7.5032      0.00000
      6      10.1927      0.00000
      7      10.7616      0.00000
      8      13.0316      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -2.8880      2.00000
      2      -1.3373      2.00000
      3       1.3397      2.00000
      4       3.1142      2.00000
      5       7.9565      0.00000
      6       9.5904      0.00000
      7      11.0982      0.00000
      8      12.8993      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -2.8846      2.00000
      2      -1.3458      2.00000
      3       1.3495      2.00000
      4       3.1123      2.00000
      5       7.9277      0.00000
      6       9.6218      0.00000
      7      11.1166      0.00000
      8      12.8529      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7276      2.00000
      2      -1.6667      2.00000
      3       1.8291      2.00000
      4       2.7657      2.00000
      5       7.7445      0.00000
      6       9.8964      0.00000
      7      11.2166      0.00000
      8      12.5459      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.2268      2.00000
      2      -0.6979      2.00000
      3       1.7375      2.00000
      4       2.3350      2.00000
      5       7.5023      0.00000
      6      10.1890      0.00000
      7      10.7855      0.00000
      8      13.0104      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -2.8540      2.00000
      2      -1.3986      2.00000
      3       1.4260      2.00000
      4       2.9756      2.00000
      5       8.4391      0.00000
      6       9.3163      0.00000
      7      10.6632      0.00000
      8      12.7662      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -2.7920      2.00000
      2      -1.5618      2.00000
      3       1.7593      2.00000
      4       2.7762      2.00000
      5       8.0282      0.00000
      6       9.6674      0.00000
      7      10.6888      0.00000
      8      12.9929      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.0603      2.00000
      2      -1.0420      2.00000
      3       1.4984      2.00000
      4       2.7617      2.00000
      5       8.0463      0.00000
      6       9.6232      0.00000
      7      10.4832      0.00000
      8      13.0790      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -2.7583      2.00000
      2      -1.5300      2.00000
      3       1.3234      2.00000
      4       3.1464      2.00000
      5       8.3478      0.00000
      6       9.3553      0.00000
      7      10.9314      0.00000
      8      12.7411      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -3.2053      2.00000
      2      -0.7372      2.00000
      3       1.6027      2.00000
      4       2.4858      2.00000
      5       7.8270      0.00000
      6       9.7138      0.00000
      7      10.6137      0.00000
      8      13.2908      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -2.7613      2.00000
      2      -1.6353      2.00000
      3       2.0284      2.00000
      4       2.5603      2.00000
      5       7.7780      0.00000
      6       9.7903      0.00000
      7      11.0444      0.00000
      8      12.9142      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2366      2.00000
      2       0.3364      2.00000
      3       1.9329      2.00000
      4       3.7291      2.00000
      5       8.1448      0.00000
      6       9.0756      0.00000
      7      10.6426      0.00000
      8      11.0688      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.0871      2.00000
      2      -0.3563      2.00000
      3       2.4521      2.00000
      4       3.6795      2.00000
      5       8.7671      0.00000
      6       9.0415      0.00000
      7      10.1883      0.00000
      8      11.6267      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -3.9579      2.00000
      2      -0.7489      2.00000
      3       2.4057      2.00000
      4       4.1515      2.00000
      5       8.1617      0.00000
      6       9.4617      0.00000
      7      10.5508      0.00000
      8      11.8099      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1126      2.00000
      2      -0.2352      2.00000
      3       2.2386      2.00000
      4       3.8989      2.00000
      5       7.9214      0.00000
      6       9.2317      0.00000
      7      10.8392      0.00000
      8      11.9223      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2833      2.00000
      2       0.5191      2.00000
      3       2.1939      2.00000
      4       3.2316      2.00000
      5       8.4173      0.00000
      6       8.5693      0.00000
      7      10.7113      0.00000
      8      11.4705      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0698      2.00000
      2      -0.4613      2.00000
      3       2.7669      2.00000
      4       3.4768      2.00000
      5       8.4816      0.00000
      6       9.0775      0.00000
      7      10.3245      0.00000
      8      12.0187      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.0789      2.00000
      2      -0.4317      2.00000
      3       2.7693      2.00000
      4       3.4536      2.00000
      5       8.4485      0.00000
      6       9.0631      0.00000
      7      10.3501      0.00000
      8      12.0301      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.1161      2.00000
      2      -0.2237      2.00000
      3       2.2442      2.00000
      4       3.8821      2.00000
      5       7.9206      0.00000
      6       9.2106      0.00000
      7      10.8495      0.00000
      8      11.9463      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.2836      2.00000
      2       0.5151      2.00000
      3       2.2179      2.00000
      4       3.2102      2.00000
      5       8.3890      0.00000
      6       8.5792      0.00000
      7      10.7369      0.00000
      8      11.4901      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.0305      2.00000
      2      -0.4807      2.00000
      3       2.1444      2.00000
      4       4.1638      2.00000
      5       8.4327      0.00000
      6       9.5752      0.00000
      7      10.1986      0.00000
      8      11.2737      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9614      2.00000
      2      -0.7092      2.00000
      3       2.2342      2.00000
      4       4.3194      2.00000
      5       8.2122      0.00000
      6       9.7633      0.00000
      7      10.3361      0.00000
      8      11.2901      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.1087      2.00000
      2      -0.1702      2.00000
      3       1.9038      2.00000
      4       4.2480      2.00000
      5       8.0893      0.00000
      6       9.5774      0.00000
      7      10.4643      0.00000
      8      10.9474      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.2433      2.00000
      2       0.3214      2.00000
      3       2.1277      2.00000
      4       3.5079      2.00000
      5       8.0047      0.00000
      6       8.9874      0.00000
      7      10.9753      0.00000
      8      11.4026      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2114      2.00000
      2       0.1175      2.00000
      3       2.4704      2.00000
      4       3.2776      2.00000
      5       8.5152      0.00000
      6       8.7320      0.00000
      7      10.4639      0.00000
      8      11.7592      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0076      2.00000
      2      -0.6298      2.00000
      3       2.5471      2.00000
      4       3.8877      2.00000
      5       8.2037      0.00000
      6       9.1942      0.00000
      7      10.6074      0.00000
      8      12.1241      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.0182      2.00000
      2      -0.5969      2.00000
      3       2.5377      2.00000
      4       3.8736      2.00000
      5       8.1760      0.00000
      6       9.1795      0.00000
      7      10.6302      0.00000
      8      12.1353      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.2465      2.00000
      2       0.3351      2.00000
      3       2.1399      2.00000
      4       3.4804      2.00000
      5       8.0081      0.00000
      6       8.9631      0.00000
      7      10.9803      0.00000
      8      11.4343      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.2108      2.00000
      2       0.1098      2.00000
      3       2.4998      2.00000
      4       3.2561      2.00000
      5       8.4887      0.00000
      6       8.7409      0.00000
      7      10.4777      0.00000
      8      11.7851      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9555      2.00000
      2      -0.7277      2.00000
      3       2.2480      2.00000
      4       4.3128      2.00000
      5       8.2421      0.00000
      6       9.7561      0.00000
      7      10.3184      0.00000
      8      11.3126      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.1044      2.00000
      2      -0.1892      2.00000
      3       1.9143      2.00000
      4       4.2571      2.00000
      5       8.0775      0.00000
      6       9.5914      0.00000
      7      10.4916      0.00000
      8      10.9272      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.0406      2.00000
      2      -0.4439      2.00000
      3       2.1205      2.00000
      4       4.1616      2.00000
      5       8.4117      0.00000
      6       9.5692      0.00000
      7      10.2040      0.00000
      8      11.2585      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.9507      2.00000
      2      -0.7710      2.00000
      3       2.4214      2.00000
      4       4.1485      2.00000
      5       8.1888      0.00000
      6       9.4538      0.00000
      7      10.5389      0.00000
      8      11.8238      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.0968      2.00000
      2      -0.3194      2.00000
      3       2.4287      2.00000
      4       3.6743      2.00000
      5       8.7354      0.00000
      6       9.0442      0.00000
      7      10.1996      0.00000
      8      11.6114      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2336      2.00000
      2       0.3191      2.00000
      3       1.9396      2.00000
      4       3.7402      2.00000
      5       8.1279      0.00000
      6       9.0943      0.00000
      7      10.6742      0.00000
      8      11.0462      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.9934      2.00000
      2      -1.3981      2.00000
      3       2.2020      2.00000
      4       3.2235      2.00000
      5       6.5469      0.00000
      6       7.4020      0.00000
      7      13.7042      0.00000
      8      14.1239      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -2.9963      2.00000
      2      -1.3946      2.00000
      3       2.2085      2.00000
      4       3.2209      2.00000
      5       6.5205      0.00000
      6       7.4236      0.00000
      7      13.6804      0.00000
      8      14.1311      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.2656      2.00000
      2      -0.8478      2.00000
      3       2.4943      2.00000
      4       2.5707      2.00000
      5       6.0681      1.99752
      6       7.9815      0.00000
      7      13.6983      0.00000
      8      13.7471      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1902      2.00000
      2      -1.0301      2.00000
      3       2.3210      2.00000
      4       2.8828      2.00000
      5       6.3606      0.00000
      6       7.6398      0.00000
      7      13.3358      0.00000
      8      13.8149      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.1182      2.00000
      2      -1.1022      2.00000
      3       1.8580      2.00000
      4       3.2988      2.00000
      5       6.8445      0.00000
      6       7.2285      0.00000
      7      13.5758      0.00000
      8      13.8814      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1045      2.00000
      2      -1.1795      2.00000
      3       2.0687      2.00000
      4       3.2290      2.00000
      5       6.5527      0.00000
      6       7.4230      0.00000
      7      13.3485      0.00000
      8      13.9612      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.1091      2.00000
      2      -1.1675      2.00000
      3       2.0518      2.00000
      4       3.2324      2.00000
      5       6.5824      0.00000
      6       7.3995      0.00000
      7      13.3460      0.00000
      8      13.9431      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.1876      2.00000
      2      -1.0352      2.00000
      3       2.3106      2.00000
      4       2.8944      2.00000
      5       6.3881      0.00000
      6       7.6131      0.00000
      7      13.3289      0.00000
      8      13.8012      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -3.1248      2.00000
      2      -1.0868      2.00000
      3       1.8471      2.00000
      4       3.2995      2.00000
      5       6.8483      0.00000
      6       7.2262      0.00000
      7      13.5502      0.00000
      8      13.8717      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9837      2.00000
      2      -1.4411      2.00000
      3       2.5976      2.00000
      4       2.8714      2.00000
      5       6.3002      0.00040
      6       7.6173      0.00000
      7      13.9324      0.00000
      8      14.2817      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.1816      2.00000
      2      -1.0435      2.00000
      3       2.5615      2.00000
      4       2.6499      2.00000
      5       6.0392      1.99988
      6       7.9595      0.00000
      7      13.8784      0.00000
      8      14.1173      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -2.9712      2.00000
      2      -1.4627      2.00000
      3       2.5974      2.00000
      4       2.8810      2.00000
      5       6.3245      0.00002
      6       7.5922      0.00000
      7      13.9528      0.00000
      8      14.2885      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.6532      2.00000
      2      -0.1740      2.00000
      3       3.8106      2.00000
      4       5.2919      2.00000
      5       7.0643      0.00000
      6       8.2382      0.00000
      7       9.7507      0.00000
      8      13.2207      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5188      2.00000
      2      -0.6428      2.00000
      3       4.1365      2.00000
      4       5.2296      2.00000
      5       7.2622      0.00000
      6       8.5330      0.00000
      7       9.9144      0.00000
      8      13.3319      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.5087      2.00000
      2      -0.6741      2.00000
      3       4.1612      2.00000
      4       5.2148      2.00000
      5       7.2824      0.00000
      6       8.5752      0.00000
      7       9.9069      0.00000
      8      13.3476      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7790      2.00000
      2       0.3303      2.00000
      3       3.9315      2.00000
      4       4.6933      2.00000
      5       6.9518      0.00000
      6       8.3687      0.00000
      7       9.1480      0.00000
      8      13.1186      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.4500      2.00000
      2      -0.9351      2.00000
      3       1.4158      2.00000
      4       4.0823      2.00000
      5       7.4348      0.00000
      6      10.4919      0.00000
      7      11.0478      0.00000
      8      12.4479      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.6287      2.00000
      2      -0.6399      2.00000
      3       2.0330      2.00000
      4       3.2244      2.00000
      5       6.9325      0.00000
      6      10.9855      0.00000
      7      11.6109      0.00000
      8      13.3385      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -3.4442      2.00000
      2      -0.9459      2.00000
      3       1.4097      2.00000
      4       4.0900      2.00000
      5       7.4697      0.00000
      6      10.4769      0.00000
      7      11.0069      0.00000
      8      12.4593      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -3.1497      2.00000
      2      -1.5419      2.00000
      3       1.5646      2.00000
      4       4.1919      2.00000
      5       7.9030      0.00000
      6      10.6079      0.00000
      7      10.8555      0.00000
      8      12.1535      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.2652      2.00000
      2      -1.3784      2.00000
      3       1.6996      2.00000
      4       4.0445      2.00000
      5       7.4201      0.00000
      6      10.8712      0.00000
      7      11.3902      0.00000
      8      12.1286      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3767      2.00000
      2      -1.2335      2.00000
      3       2.0491      2.00000
      4       3.5905      2.00000
      5       7.2165      0.00000
      6      11.0025      0.00000
      7      11.6662      0.00000
      8      12.2166      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.3558      2.00000
      2      -1.2756      2.00000
      3       2.0553      2.00000
      4       3.6037      2.00000
      5       7.2460      0.00000
      6      11.0177      0.00000
      7      11.6557      0.00000
      8      12.1782      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -3.1310      2.00000
      2      -1.5762      2.00000
      3       1.5818      2.00000
      4       4.1888      2.00000
      5       7.9021      0.00000
      6      10.6371      0.00000
      7      10.8888      0.00000
      8      12.1064      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.2421      2.00000
      2      -1.4218      2.00000
      3       1.7103      2.00000
      4       4.0490      2.00000
      5       7.4540      0.00000
      6      10.8937      0.00000
      7      11.3751      0.00000
      8      12.0849      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.7518      2.00000
      2      -0.1814      2.00000
      3       1.6646      2.00000
      4       3.2568      2.00000
      5       6.9506      0.00000
      6      10.8439      0.00000
      7      11.1278      0.00000
      8      13.6068      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -3.6685      2.00000
      2      -0.3743      2.00000
      3       1.4072      2.00000
      4       3.6770      2.00000
      5       7.2790      0.00000
      6      10.4956      0.00000
      7      10.8179      0.00000
      8      12.5178      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.6738      2.00000
      2      -0.3612      2.00000
      3       1.4163      2.00000
      4       3.6604      2.00000
      5       7.2486      0.00000
      6      10.5078      0.00000
      7      10.8574      0.00000
      8      12.5145      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.448  25.739   0.005  -0.002  -0.001   0.009  -0.003  -0.002
 25.739  35.915   0.007  -0.002  -0.002   0.013  -0.004  -0.003
  0.005   0.007   4.183   0.000   0.000   7.795   0.000   0.000
 -0.002  -0.002   0.000   4.183  -0.001   0.000   7.795  -0.002
 -0.001  -0.002   0.000  -0.001   4.183   0.000  -0.002   7.795
  0.009   0.013   7.795   0.000   0.000  14.536   0.000   0.001
 -0.003  -0.004   0.000   7.795  -0.002   0.000  14.537  -0.004
 -0.002  -0.003   0.000  -0.002   7.795   0.001  -0.004  14.537
 total augmentation occupancy for first ion, spin component:           1
  5.687  -2.151   0.361  -0.076  -0.047  -0.116   0.022   0.013
 -2.151   0.935  -0.181   0.040   0.025   0.056  -0.011  -0.007
  0.361  -0.181   2.972   0.128   0.149  -0.678  -0.040  -0.046
 -0.076   0.040   0.128   3.057  -0.432  -0.040  -0.706   0.135
 -0.047   0.025   0.149  -0.432   3.061  -0.046   0.135  -0.707
 -0.116   0.056  -0.678  -0.040  -0.046   0.163   0.012   0.014
  0.022  -0.011  -0.040  -0.706   0.135   0.012   0.172  -0.040
  0.013  -0.007  -0.046   0.135  -0.707   0.014  -0.040   0.172


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


    CHARGE:  cpu time    0.0312: real time    0.0210
    FORLOC:  cpu time    0.0000: real time    0.0004
    FORNL :  cpu time    0.1719: real time    0.1848
    STRESS:  cpu time    0.5625: real time    0.5751
    FORCOR:  cpu time    0.0156: real time    0.0164
    FORHAR:  cpu time    0.0000: real time    0.0032
    MIXING:  cpu time    0.0000: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -74.52095   -77.26082   -74.62031     5.50837     4.77540   -15.68169
  Hartree     5.10356     4.92764     5.09765     0.67282     0.59039    -1.89711
  E(xc)     -25.26693   -25.24066   -25.26549    -0.04580    -0.03915     0.12661
  Local     -30.66761   -28.09843   -30.56394    -6.05505    -5.29874    16.81962
  n-local    78.07797    77.48618    78.04576     1.10459     0.94353    -3.13460
  augment   -11.70476   -11.68212   -11.70315    -0.05875    -0.05161     0.16017
  Kinetic    56.27083    56.38049    56.27905    -0.65625    -0.56969     1.58632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58528    -0.19455     0.56275     0.46993     0.35014    -2.02068
  in kB      22.93383    -7.62320    22.05087    18.41398    13.72005   -79.17887
  external pressure =       12.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+00 0.463E+01 -.723E+00   0.449E+00 -.435E+01 0.809E+00   0.222E+00 -.257E+01 0.432E+00   0.119E-03 0.331E-03 -.189E-04
   0.330E+00 -.463E+01 0.723E+00   -.449E+00 0.435E+01 -.809E+00   -.222E+00 0.257E+01 -.432E+00   -.119E-03 -.331E-03 0.189E-04
 -----------------------------------------------------------------------------------------------
   0.990E-07 0.108E-06 -.940E-07   0.222E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.308E-09 0.423E-09 -.174E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.65658      4.21857      3.99395         0.340957     -2.279063      0.517928
      2.35902      2.64468      2.70524        -0.340957      2.279063     -0.517928
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.53731840 eV

  energy  without entropy=      -10.53672155  energy(sigma->0) =      -10.53701997

 d Force = 0.1818886E+01[ 0.107E+01, 0.257E+01]  d Energy = 0.2053846E+01-0.235E+00
 d Force = 0.3691160E+01[ 0.205E+01, 0.534E+01]  d Ewald  = 0.4075455E+01-0.384E+00


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


    POTLOK:  cpu time    0.0781: real time    0.0765


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.538E+00   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5221
 eigenvalue spectrum of G is  0.5221  0.5221


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


     LOOP+:  cpu time    6.1562: real time    6.1911
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35065. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        314. kBytes
   fftplans  :       1065. kBytes
   grid      :       1504. kBytes
   one-center:          3. kBytes
   wavefun   :       2179. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       33.641
                            User time (sec):       33.281
                          System time (sec):        0.359
                         Elapsed time (sec):       33.550
  
                   Maximum memory used (kb):       53336.
                   Average memory used (kb):           0.
  
                          Minor page faults:        14626
                          Major page faults:            0
                 Voluntary context switches:            0
