 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.04  17:45:34
 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   =     10;   NELMIN=  2; NELMDL=  0     # 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    0.0000
 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    0.0005


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


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0469: real time    0.0589
     EDDAV:  cpu time    0.4375: real time    0.4317
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.5051

 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    0.5781: real time    0.5828
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5842

 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    0.7031: real time    0.6970
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7031: real time    0.6983

 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    0.6719: real time    0.6602
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.6719: real time    0.6615

 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    0.5312: real time    0.5363
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0219
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5599

 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    0.0000: real time    0.0129
    SETDIJ:  cpu time    0.0625: real time    0.0602
    EDDIAG:  cpu time    0.0938: real time    0.0881
  RMM-DIIS:  cpu time    0.3125: real time    0.3212
    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    0.0229
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.5090

 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    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0469: real time    0.0588
    EDDIAG:  cpu time    0.0938: real time    0.0864
  RMM-DIIS:  cpu time    0.3125: real time    0.3157
    ORTHCH:  cpu time    0.0000: real time    0.0016
       DOS:  cpu time    0.0156: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0241
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.5018

 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    0.0139
    SETDIJ:  cpu time    0.0625: real time    0.0606
    EDDIAG:  cpu time    0.0938: real time    0.0928
  RMM-DIIS:  cpu time    0.3281: real time    0.3213
    ORTHCH:  cpu time    0.0000: real time    0.0022
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0156: real time    0.0241
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5168

 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    0.0150
    SETDIJ:  cpu time    0.0625: real time    0.0631
    EDDIAG:  cpu time    0.0938: real time    0.0895
  RMM-DIIS:  cpu time    0.3125: real time    0.3192
    ORTHCH:  cpu time    0.0156: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0239
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5142

 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    0.0147
    SETDIJ:  cpu time    0.0625: real time    0.0618
    EDDIAG:  cpu time    0.0938: real time    0.0979
  RMM-DIIS:  cpu time    0.3594: real time    0.3548
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5321

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.9216253E-05  (-0.1129097E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4997278 magnetization 

 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


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.0294       2 -84.0294



 E-fermi :   5.6150     XC(G=0):  -9.3873     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.5302      2.00000
      2       2.6247      2.00000
      3       4.6891      2.00000
      4       6.2388      0.00000
      5       6.8777      0.00000
      6       7.5313      0.00000
      7      10.2406      0.00000
      8      11.0173      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      2.00000
      2       2.5679      2.00000
      3       4.4190      2.00000
      4       6.0510      0.00000
      5       6.9511      0.00000
      6       8.9947      0.00000
      7       9.7951      0.00000
      8      10.8707      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.4956      2.00000
      2       2.0552      2.00000
      3       5.5808      1.66583
      4       5.9605      0.00000
      5       6.4908      0.00000
      6       8.9282      0.00000
      7       9.3512      0.00000
      8      10.9179      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4847      2.00000
      2       1.8955      2.00000
      3       5.4712      1.99995
      4       5.7838      0.00000
      5       7.7869      0.00000
      6       8.6005      0.00000
      7       9.1329      0.00000
      8      10.4914      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.7308      2.00000
      2       1.4449      2.00000
      3       2.7641      2.00000
      4       4.1249      2.00000
      5       6.7506      0.00000
      6       9.3607      0.00000
      7      10.8743      0.00000
      8      11.0533      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.5120      2.00000
      2      -0.1991      2.00000
      3       3.7371      2.00000
      4       4.8077      2.00000
      5       8.1922      0.00000
      6       8.8891      0.00000
      7       9.7068      0.00000
      8      10.8501      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.5870      2.00000
      2       0.1882      2.00000
      3       3.7106      2.00000
      4       4.9419      2.00000
      5       6.3894      0.00000
      6       8.8294      0.00000
      7      10.3931      0.00000
      8      11.6830      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.5595      2.00000
      2       0.1652      2.00000
      3       3.0612      2.00000
      4       5.9497      0.00000
      5       6.3932      0.00000
      6       8.3281      0.00000
      7      10.5032      0.00000
      8      11.7155      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7734      2.00000
      2       1.8791      2.00000
      3       2.7346      2.00000
      4       3.8852      2.00000
      5       6.7326      0.00000
      6       8.5770      0.00000
      7      10.4623      0.00000
      8      11.5278      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4702      2.00000
      2      -0.3230      2.00000
      3       3.3057      2.00000
      4       5.5759      1.73109
      5       7.6187      0.00000
      6       9.4558      0.00000
      7       9.6095      0.00000
      8      11.4585      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.3709      2.00000
      2      -0.7458      2.00000
      3       3.6627      2.00000
      4       5.8173      0.00000
      5       7.7932      0.00000
      6       8.4945      0.00000
      7      10.5175      0.00000
      8      11.1488      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.6580      2.00000
      2       1.4260      2.00000
      3       1.6740      2.00000
      4       5.9771      0.00000
      5       6.5777      0.00000
      6       8.3782      0.00000
      7      10.8417      0.00000
      8      10.9272      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.7276      2.00000
      2       1.5687      2.00000
      3       2.1952      2.00000
      4       5.4097      2.00000
      5       6.2933      0.00000
      6       8.1617      0.00000
      7      10.4126      0.00000
      8      11.2552      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.7038      2.00000
      2       1.2664      2.00000
      3       2.2660      2.00000
      4       5.4774      1.99990
      5       7.1959      0.00000
      6       7.7733      0.00000
      7       9.8755      0.00000
      8      11.2889      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4253      2.00000
      2      -0.5297      2.00000
      3       3.5834      2.00000
      4       6.0980      0.00000
      5       7.2204      0.00000
      6       7.7446      0.00000
      7      10.7782      0.00000
      8      11.6529      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6218      2.00000
      2       0.7380      2.00000
      3       2.2596      2.00000
      4       5.8491      0.00000
      5       7.2025      0.00000
      6       8.3762      0.00000
      7      10.3699      0.00000
      8      11.4842      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9547      2.00000
      2      -0.3046      2.00000
      3       2.2121      2.00000
      4       4.5494      2.00000
      5       5.9477      0.00000
      6       9.0246      0.00000
      7      10.7529      0.00000
      8      12.3184      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.9647      2.00000
      2      -2.6927      2.00000
      3       3.7105      2.00000
      4       4.3994      2.00000
      5       7.6519      0.00000
      6       8.0951      0.00000
      7      11.4811      0.00000
      8      12.0631      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.4244      2.00000
      2      -1.9192      2.00000
      3       3.6096      2.00000
      4       4.7960      2.00000
      5       5.9465      0.00000
      6       7.9995      0.00000
      7      11.5406      0.00000
      8      12.8082      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.4125      2.00000
      2      -1.9262      2.00000
      3       3.2158      2.00000
      4       5.3208      2.00000
      5       6.2641      0.00000
      6       7.5500      0.00000
      7      11.5969      0.00000
      8      12.9095      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.1214      2.00000
      2       0.4091      2.00000
      3       2.1771      2.00000
      4       4.1236      2.00000
      5       5.9050      0.00000
      6       8.4865      0.00000
      7      10.2733      0.00000
      8      12.2310      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0114      2.00000
      2      -2.6170      2.00000
      3       3.3949      2.00000
      4       4.8094      2.00000
      5       7.1491      0.00000
      6       8.7297      0.00000
      7      11.0207      0.00000
      8      11.9132      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.1212      2.00000
      2      -2.4304      2.00000
      3       3.1406      2.00000
      4       4.7386      2.00000
      5       7.8954      0.00000
      6       8.9819      0.00000
      7      10.2297      0.00000
      8      10.8601      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.9220      2.00000
      2      -0.3128      2.00000
      3       1.7149      2.00000
      4       5.3567      2.00000
      5       6.7841      0.00000
      6       7.5970      0.00000
      7      10.6844      0.00000
      8      12.4817      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.0993      2.00000
      2       0.4321      2.00000
      3       1.6938      2.00000
      4       5.0571      2.00000
      5       5.9788      0.00000
      6       7.7670      0.00000
      7      10.2058      0.00000
      8      12.1665      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.0922      2.00000
      2       0.4783      2.00000
      3       1.5461      2.00000
      4       4.7349      2.00000
      5       7.2980      0.00000
      6       7.4872      0.00000
      7       9.1991      0.00000
      8      12.2264      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.4931      2.00000
      2      -1.7176      2.00000
      3       2.8820      2.00000
      4       4.9459      2.00000
      5       7.1069      0.00000
      6       8.1113      0.00000
      7      10.0345      0.00000
      8      11.9070      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9339      2.00000
      2      -0.2115      2.00000
      3       1.6081      2.00000
      4       5.1017      2.00000
      5       7.2112      0.00000
      6       7.8986      0.00000
      7       9.8227      0.00000
      8      12.4299      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0581      2.00000
      2       1.8843      2.00000
      3       2.9962      2.00000
      4       5.5099      1.99703
      5       6.0087      0.00000
      6       9.7927      0.00000
      7      10.6963      0.00000
      8      11.8158      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.9442      2.00000
      2       0.5118      2.00000
      3       4.2735      2.00000
      4       5.8180      0.00000
      5       7.3954      0.00000
      6       8.5328      0.00000
      7      10.0297      0.00000
      8      10.6503      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.9788      2.00000
      2       0.7631      2.00000
      3       4.4328      2.00000
      4       5.7859      0.00000
      5       6.2100      0.00000
      6       8.4388      0.00000
      7      10.3559      0.00000
      8      11.1200      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9808      2.00000
      2       0.7389      2.00000
      3       4.6138      2.00000
      4       5.2495      2.00000
      5       7.2145      0.00000
      6       8.0381      0.00000
      7      10.2326      0.00000
      8      10.5057      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -6.0931      2.00000
      2       2.0987      2.00000
      3       3.3891      2.00000
      4       4.8570      2.00000
      5       6.1033      0.00000
      6       9.0498      0.00000
      7      10.8016      0.00000
      8      11.0352      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9645      2.00000
      2       0.6170      2.00000
      3       4.6968      2.00000
      4       5.2556      2.00000
      5       7.1619      0.00000
      6       8.3314      0.00000
      7      10.2726      0.00000
      8      10.6846      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -6.0139      2.00000
      2       1.1067      2.00000
      3       4.1298      2.00000
      4       4.7712      2.00000
      5       7.0098      0.00000
      6       9.4650      0.00000
      7      10.2784      0.00000
      8      11.3254      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.0559      2.00000
      2       1.5861      2.00000
      3       3.3036      2.00000
      4       5.3699      2.00000
      5       7.7452      0.00000
      6       8.0835      0.00000
      7       9.6416      0.00000
      8      11.2847      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -6.0891      2.00000
      2       1.8632      2.00000
      3       3.4818      2.00000
      4       5.3038      2.00000
      5       6.5006      0.00000
      6       8.2625      0.00000
      7       9.9689      0.00000
      8      11.0738      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -6.0904      2.00000
      2       1.8926      2.00000
      3       3.5199      2.00000
      4       4.8451      2.00000
      5       7.4565      0.00000
      6       8.3324      0.00000
      7       9.5106      0.00000
      8      10.1081      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.0482      2.00000
      2       1.5343      2.00000
      3       3.7517      2.00000
      4       4.8511      2.00000
      5       6.4530      0.00000
      6       9.5876      0.00000
      7       9.9725      0.00000
      8      10.8651      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0742      2.00000
      2       1.9585      2.00000
      3       3.0595      2.00000
      4       5.2104      2.00000
      5       7.0009      0.00000
      6       8.8037      0.00000
      7       9.5983      0.00000
      8      10.7908      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.2401      2.00000
      2       0.4377      2.00000
      3       2.6794      2.00000
      4       4.1753      2.00000
      5       5.5848      1.60659
      6       8.1511      0.00000
      7      10.1375      0.00000
      8      12.6678      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.3017      2.00000
      2       1.2619      2.00000
      3       2.3269      2.00000
      4       3.2373      2.00000
      5       5.2943      2.00000
      6       9.2111      0.00000
      7      11.0956      0.00000
      8      12.3608      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.2242      2.00000
      2       0.3519      2.00000
      3       2.7312      2.00000
      4       3.7445      2.00000
      5       7.1113      0.00000
      6       7.4404      0.00000
      7      10.0385      0.00000
      8      11.3252      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2166      2.00000
      2       0.4944      2.00000
      3       2.1943      2.00000
      4       4.2613      2.00000
      5       6.7229      0.00000
      6       7.1984      0.00000
      7      10.4798      0.00000
      8      12.1390      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.1635      2.00000
      2       0.0730      2.00000
      3       2.4466      2.00000
      4       4.6882      2.00000
      5       6.0446      0.00000
      6       8.1826      0.00000
      7       9.8301      0.00000
      8      13.0106      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.2442      2.00000
      2       0.8513      2.00000
      3       2.1048      2.00000
      4       3.9842      2.00000
      5       5.1753      2.00000
      6       8.9552      0.00000
      7      12.0326      0.00000
      8      12.7844      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.0400      2.00000
      2      -0.5759      2.00000
      3       3.5682      2.00000
      4       4.5625      2.00000
      5       5.3274      2.00000
      6       7.5501      0.00000
      7      11.8544      0.00000
      8      12.5128      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.2312      2.00000
      2       0.9513      2.00000
      3       1.7559      2.00000
      4       3.9011      2.00000
      5       6.0605      0.00000
      6       8.4750      0.00000
      7      11.1473      0.00000
      8      11.6801      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0215      2.00000
      2      -0.6523      2.00000
      3       3.3704      2.00000
      4       4.5979      2.00000
      5       5.8911      0.00000
      6       7.6723      0.00000
      7      10.9871      0.00000
      8      12.3147      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.0130      2.00000
      2      -0.6875      2.00000
      3       3.6854      2.00000
      4       4.1028      2.00000
      5       6.3448      0.00000
      6       7.1723      0.00000
      7      11.6481      0.00000
      8      12.7445      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -4.9481      2.00000
      2      -0.9030      2.00000
      3       3.4304      2.00000
      4       4.6093      2.00000
      5       6.3179      0.00000
      6       7.3716      0.00000
      7      11.7653      0.00000
      8      12.6195      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1715      2.00000
      2       0.2398      2.00000
      3       2.4787      2.00000
      4       3.8442      2.00000
      5       6.1941      0.00000
      6       8.4406      0.00000
      7      11.6797      0.00000
      8      12.1444      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2635      2.00000
      2      -0.4533      2.00000
      3       1.0321      2.00000
      4       3.0017      2.00000
      5       7.2255      0.00000
      6       8.4694      0.00000
      7      10.3673      0.00000
      8      12.8183      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.9768      2.00000
      2      -1.3371      2.00000
      3       1.3366      2.00000
      4       3.1790      2.00000
      5       7.9377      0.00000
      6       8.5830      0.00000
      7      10.6235      0.00000
      8      11.7905      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.8694      2.00000
      2      -1.7283      2.00000
      3       2.0275      2.00000
      4       3.1485      2.00000
      5       6.8209      0.00000
      6       8.5157      0.00000
      7      10.9448      0.00000
      8      13.0494      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.9263      2.00000
      2      -1.6367      2.00000
      3       2.3963      2.00000
      4       2.7577      2.00000
      5       6.5537      0.00000
      6       8.4144      0.00000
      7      11.5427      0.00000
      8      13.1372      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.2774      2.00000
      2      -0.5987      2.00000
      3       1.5680      2.00000
      4       2.5787      2.00000
      5       7.6644      0.00000
      6       8.4118      0.00000
      7       9.8146      0.00000
      8      13.3211      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.9692      2.00000
      2      -1.3056      2.00000
      3       1.1629      2.00000
      4       3.3645      2.00000
      5       7.5530      0.00000
      6       8.9532      0.00000
      7      10.6057      0.00000
      8      11.7601      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7316      2.00000
      2      -1.9183      2.00000
      3       1.6827      2.00000
      4       3.4390      2.00000
      5       7.1945      0.00000
      6       8.6357      0.00000
      7      11.3634      0.00000
      8      11.8067      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.3744      2.00000
      2       0.0083      2.00000
      3       1.1389      2.00000
      4       2.5366      2.00000
      5       6.1056      0.00000
      6       9.5034      0.00000
      7      11.5432      0.00000
      8      12.7107      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1112      2.00000
      2      -1.1409      2.00000
      3       1.6228      2.00000
      4       3.0825      2.00000
      5       7.3967      0.00000
      6       8.4881      0.00000
      7      10.5331      0.00000
      8      11.6912      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.1554      2.00000
      2      -1.0314      2.00000
      3       1.6084      2.00000
      4       3.1810      2.00000
      5       6.5012      0.00000
      6       8.9729      0.00000
      7      11.1417      0.00000
      8      11.7016      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.7709      2.00000
      2      -1.8390      2.00000
      3       1.5656      2.00000
      4       3.6790      2.00000
      5       6.6244      0.00000
      6       9.3345      0.00000
      7      10.7042      0.00000
      8      12.1865      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.3666      2.00000
      2      -0.0547      2.00000
      3       1.1951      2.00000
      4       2.5360      2.00000
      5       6.0377      0.00000
      6      10.2106      0.00000
      7      11.0883      0.00000
      8      12.0700      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0572      2.00000
      2      -0.9907      2.00000
      3       0.8854      2.00000
      4       3.4467      2.00000
      5       7.6161      0.00000
      6       8.5135      0.00000
      7      10.7244      0.00000
      8      11.9542      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.6069      2.00000
      2      -2.2030      2.00000
      3       2.4731      2.00000
      4       2.7777      2.00000
      5       7.3954      0.00000
      6       8.4616      0.00000
      7      11.3462      0.00000
      8      12.3048      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.3694      2.00000
      2      -0.2472      2.00000
      3       1.5760      2.00000
      4       2.4511      2.00000
      5       6.3815      0.00000
      6       9.3626      0.00000
      7       9.9338      0.00000
      8      13.3813      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -4.4702      2.00000
      2       0.6354      2.00000
      3       1.1368      2.00000
      4       1.9868      2.00000
      5       5.9762      0.00000
      6      10.2020      0.00000
      7      10.5661      0.00000
      8      12.4803      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0237      2.00000
      2      -1.2033      2.00000
      3       1.1054      2.00000
      4       3.6904      2.00000
      5       7.1841      0.00000
      6       8.2936      0.00000
      7      11.2047      0.00000
      8      12.1606      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.6318      2.00000
      2      -2.1398      2.00000
      3       2.1361      2.00000
      4       3.0325      2.00000
      5       7.4137      0.00000
      6       8.7852      0.00000
      7      10.6492      0.00000
      8      12.4196      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9598      2.00000
      2      -1.4009      2.00000
      3       1.2240      2.00000
      4       3.8538      2.00000
      5       6.5523      0.00000
      6       9.2198      0.00000
      7      11.0225      0.00000
      8      11.8394      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9265      2.00000
      2      -1.6015      2.00000
      3       2.0104      2.00000
      4       3.0940      2.00000
      5       6.3541      0.00000
      6       9.2516      0.00000
      7      11.1225      0.00000
      8      11.8523      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.4206      2.00000
      2       0.1665      2.00000
      3       1.3159      2.00000
      4       2.2086      2.00000
      5       6.1873      0.00000
      6       9.8052      0.00000
      7      11.3015      0.00000
      8      12.3829      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.2257      2.00000
      2      -0.6853      2.00000
      3       1.2391      2.00000
      4       3.0839      2.00000
      5       6.8583      0.00000
      6       9.1209      0.00000
      7       9.7935      0.00000
      8      13.7330      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -3.7216      2.00000
      2      -1.9939      2.00000
      3       2.0898      2.00000
      4       3.0787      2.00000
      5       7.4018      0.00000
      6       8.3371      0.00000
      7      11.1736      0.00000
      8      12.6435      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.1258      2.00000
      2      -0.8597      2.00000
      3       1.0455      2.00000
      4       3.1820      2.00000
      5       7.3420      0.00000
      6       8.9808      0.00000
      7      10.4329      0.00000
      8      11.6113      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.6663      2.00000
      2      -1.0829      2.00000
      3       2.1458      2.00000
      4       4.3834      2.00000
      5       7.7072      0.00000
      6       9.3133      0.00000
      7      10.1145      0.00000
      8      11.1481      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.4968      2.00000
      2      -1.5692      2.00000
      3       2.4136      2.00000
      4       5.0291      2.00000
      5       6.8564      0.00000
      6       8.8653      0.00000
      7      10.9554      0.00000
      8      11.1965      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.9036      2.00000
      2       0.2115      2.00000
      3       0.9504      2.00000
      4       5.0286      2.00000
      5       7.0201      0.00000
      6       8.3057      0.00000
      7      10.3458      0.00000
      8      11.0897      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2       0.3415      2.00000
      3       1.4651      2.00000
      4       4.3022      2.00000
      5       7.0074      0.00000
      6       8.8604      0.00000
      7       9.5414      0.00000
      8      10.8454      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.7213      2.00000
      2      -0.9925      2.00000
      3       2.5385      2.00000
      4       3.7993      2.00000
      5       8.3281      0.00000
      6       8.9147      0.00000
      7       9.6850      0.00000
      8      11.5356      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.5288      2.00000
      2      -1.5177      2.00000
      3       2.6330      2.00000
      4       4.6958      2.00000
      5       6.6705      0.00000
      6       8.8555      0.00000
      7      10.7425      0.00000
      8      11.8093      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.9225      2.00000
      2       0.0032      2.00000
      3       1.5447      2.00000
      4       4.2568      2.00000
      5       6.4739      0.00000
      6       9.4458      0.00000
      7      10.7283      0.00000
      8      12.4704      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1114      2.00000
      2       1.1570      2.00000
      3       1.5585      2.00000
      4       3.0397      2.00000
      5       7.1710      0.00000
      6       8.7309      0.00000
      7       9.8617      0.00000
      8      11.5173      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.6199      2.00000
      2      -1.3502      2.00000
      3       3.0885      2.00000
      4       3.7593      2.00000
      5       7.8524      0.00000
      6       8.4682      0.00000
      7      10.3303      0.00000
      8      11.7246      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.7527      2.00000
      2      -0.9817      2.00000
      3       3.1315      2.00000
      4       3.6767      2.00000
      5       7.0624      0.00000
      6       7.8962      0.00000
      7      10.9943      0.00000
      8      12.2042      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.9668      2.00000
      2       0.4149      2.00000
      3       1.2215      2.00000
      4       4.2869      2.00000
      5       6.3241      0.00000
      6       8.7406      0.00000
      7      11.5485      0.00000
      8      12.6610      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1300      2.00000
      2       1.1370      2.00000
      3       1.9389      2.00000
      4       2.7926      2.00000
      5       6.5159      0.00000
      6       8.6179      0.00000
      7      10.5338      0.00000
      8      12.5853      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.3648      2.00000
      2      -1.8860      2.00000
      3       2.7296      2.00000
      4       4.5593      2.00000
      5       7.7008      0.00000
      6       8.7093      0.00000
      7      10.7506      0.00000
      8      11.5967      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9742      2.00000
      2       0.1334      2.00000
      3       1.5362      2.00000
      4       4.5293      2.00000
      5       6.7245      0.00000
      6       9.3284      0.00000
      7       9.6211      0.00000
      8      10.7068      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.8690      2.00000
      2      -0.4297      2.00000
      3       2.2473      2.00000
      4       3.8532      2.00000
      5       6.8501      0.00000
      6       9.4557      0.00000
      7       9.9623      0.00000
      8      11.1501      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.0674      2.00000
      2       0.8929      2.00000
      3       1.4928      2.00000
      4       3.3112      2.00000
      5       6.8742      0.00000
      6       9.0048      0.00000
      7      10.1377      0.00000
      8      11.9126      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.5186      2.00000
      2      -1.5609      2.00000
      3       2.6827      2.00000
      4       4.4246      2.00000
      5       7.4887      0.00000
      6       8.6019      0.00000
      7      10.9370      0.00000
      8      11.7768      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -5.0382      2.00000
      2       0.5987      2.00000
      3       1.4908      2.00000
      4       3.7524      2.00000
      5       6.6312      0.00000
      6       9.2529      0.00000
      7      10.7258      0.00000
      8      11.2833      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.7150      2.00000
      2      -1.0215      2.00000
      3       2.5281      2.00000
      4       4.4674      2.00000
      5       6.7256      0.00000
      6       7.8637      0.00000
      7      11.4475      0.00000
      8      12.4407      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.0860      2.00000
      2       1.1152      2.00000
      3       1.3256      2.00000
      4       3.5147      2.00000
      5       6.1678      0.00000
      6       8.8562      0.00000
      7      11.2246      0.00000
      8      12.4285      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.0445      2.00000
      2       0.4578      2.00000
      3       1.9735      2.00000
      4       3.2917      2.00000
      5       7.0082      0.00000
      6       8.4882      0.00000
      7      10.4223      0.00000
      8      13.3697      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.8118      2.00000
      2      -0.4884      2.00000
      3       1.6988      2.00000
      4       4.5468      2.00000
      5       7.1341      0.00000
      6       8.7062      0.00000
      7      10.3865      0.00000
      8      11.2387      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.8288      2.00000
      2      -0.3853      2.00000
      3       1.4088      2.00000
      4       5.2239      2.00000
      5       6.7372      0.00000
      6       9.2762      0.00000
      7      10.0595      0.00000
      8      10.8931      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.4131      2.00000
      2      -1.7719      2.00000
      3       2.5906      2.00000
      4       4.6985      2.00000
      5       7.4670      0.00000
      6       8.8505      0.00000
      7      10.5522      0.00000
      8      11.6277      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.0025      2.00000
      2      -1.6095      2.00000
      3       2.9731      2.00000
      4       3.4931      2.00000
      5       4.8433      2.00000
      6       7.1378      0.00000
      7      12.8766      0.00000
      8      14.4774      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.4418      2.00000
      2       0.0016      2.00000
      3       1.6893      2.00000
      4       2.8727      2.00000
      5       4.7192      2.00000
      6       8.2872      0.00000
      7      13.4278      0.00000
      8      14.2041      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7469      2.00000
      2      -2.0837      2.00000
      3       3.0334      2.00000
      4       3.2888      2.00000
      5       5.8632      0.00000
      6       6.8385      0.00000
      7      12.8708      0.00000
      8      14.0778      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9381      2.00000
      2      -1.7131      2.00000
      3       2.5866      2.00000
      4       3.5944      2.00000
      5       5.8878      0.00000
      6       6.4945      0.00000
      7      13.1927      0.00000
      8      14.5381      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8545      2.00000
      2      -1.8795      2.00000
      3       2.4611      2.00000
      4       4.4016      2.00000
      5       4.7866      2.00000
      6       7.3088      0.00000
      7      12.2679      0.00000
      8      14.0962      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.4847      2.00000
      2       0.2210      2.00000
      3       1.7268      2.00000
      4       2.5937      2.00000
      5       4.7649      2.00000
      6       8.3526      0.00000
      7      12.9468      0.00000
      8      14.0914      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2088      2.00000
      2      -1.1014      2.00000
      3       2.5027      2.00000
      4       3.4983      2.00000
      5       4.9414      2.00000
      6       7.3147      0.00000
      7      11.8924      0.00000
      8      14.5860      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3166      2.00000
      2      -0.3624      2.00000
      3       1.2189      2.00000
      4       3.3667      2.00000
      5       5.7578      0.00005
      6       7.5388      0.00000
      7      13.0128      0.00000
      8      13.4189      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.0320      2.00000
      2      -1.4924      2.00000
      3       2.1245      2.00000
      4       4.4263      2.00000
      5       4.8582      2.00000
      6       7.4370      0.00000
      7      11.5936      0.00000
      8      14.5417      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.1618      2.00000
      2      -1.1428      2.00000
      3       2.0313      2.00000
      4       3.6792      2.00000
      5       6.1166      0.00000
      6       6.4124      0.00000
      7      12.2210      0.00000
      8      13.6460      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.0967      2.00000
      2      -1.3779      2.00000
      3       2.6182      2.00000
      4       3.1313      2.00000
      5       6.1864      0.00000
      6       6.8243      0.00000
      7      11.8303      0.00000
      8      12.9930      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.3661      2.00000
      2       0.0854      2.00000
      3       0.7890      2.00000
      4       3.3856      2.00000
      5       5.7397      0.00042
      6       7.5373      0.00000
      7      12.6413      0.00000
      8      13.1192      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5192      2.00000
      2       0.8434      2.00000
      3       2.4717      2.00000
      4       5.8806      0.00000
      5       6.3936      0.00000
      6       6.6896      0.00000
      7      10.0008      0.00000
      8      11.8910      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3942      2.00000
      2       0.2204      2.00000
      3       2.4724      2.00000
      4       5.7341      0.00075
      5       6.4375      0.00000
      6       8.1176      0.00000
      7      10.5667      0.00000
      8      11.2944      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0783      2.00000
      2      -1.1727      2.00000
      3       4.2097      2.00000
      4       5.6464      0.37307
      5       6.1437      0.00000
      6       7.4034      0.00000
      7      11.5609      0.00000
      8      11.8080      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.8912      2.00000
      2      -1.6726      2.00000
      3       4.1562      2.00000
      4       5.4034      2.00000
      5       7.1385      0.00000
      6       8.3987      0.00000
      7      11.0843      0.00000
      8      11.8266      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.8138      2.00000
      2       0.9385      2.00000
      3       1.5543      2.00000
      4       2.4186      2.00000
      5       5.5643      1.84770
      6      10.4687      0.00000
      7      11.1985      0.00000
      8      12.4062      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5736      2.00000
      2      -0.2722      2.00000
      3       1.0432      2.00000
      4       4.0085      2.00000
      5       7.2508      0.00000
      6       8.9835      0.00000
      7      10.0110      0.00000
      8      11.3934      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.6512      2.00000
      2       0.0773      2.00000
      3       0.9917      2.00000
      4       4.2952      2.00000
      5       5.6056      1.20969
      6       9.4407      0.00000
      7      10.6579      0.00000
      8      12.1591      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.4747      2.00000
      2      -0.4037      2.00000
      3       0.6928      2.00000
      4       5.1746      2.00000
      5       5.7808      0.00000
      6       8.9743      0.00000
      7      11.2391      0.00000
      8      12.2306      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.7316      2.00000
      2       0.2227      2.00000
      3       1.9793      2.00000
      4       2.6183      2.00000
      5       5.5678      1.81729
      6      10.5076      0.00000
      7      11.7240      0.00000
      8      12.6669      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4262      2.00000
      2      -0.6231      2.00000
      3       0.8121      2.00000
      4       4.5813      2.00000
      5       7.0568      0.00000
      6       8.7961      0.00000
      7      10.8313      0.00000
      8      11.8551      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.0006      2.00000
      2      -1.8547      2.00000
      3       1.5463      2.00000
      4       4.4415      2.00000
      5       8.2874      0.00000
      6       8.6368      0.00000
      7       9.9675      0.00000
      8      11.5463      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.1965      2.00000
      2      -1.5130      2.00000
      3       1.6479      2.00000
      4       5.2438      2.00000
      5       5.5111      1.99670
      6       9.0190      0.00000
      7      11.8102      0.00000
      8      12.5252      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.3032      2.00000
      2      -1.3932      2.00000
      3       2.2769      2.00000
      4       4.1175      2.00000
      5       5.5739      1.75392
      6       9.4883      0.00000
      7      11.3727      0.00000
      8      12.5815      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.0078      2.00000
      2      -2.0027      2.00000
      3       2.3758      2.00000
      4       3.7686      2.00000
      5       7.1556      0.00000
      6       9.6517      0.00000
      7      10.7479      0.00000
      8      12.1845      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -3.7544      2.00000
      2      -2.3084      2.00000
      3       1.7501      2.00000
      4       4.3743      2.00000
      5       8.1831      0.00000
      6       9.7555      0.00000
      7      10.2716      0.00000
      8      10.4991      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.9329      2.00000
      2      -2.0627      2.00000
      3       1.8801      2.00000
      4       4.4600      2.00000
      5       6.8478      0.00000
      6       9.8877      0.00000
      7      10.9070      0.00000
      8      11.8635      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   7.848   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  -0.028  -0.014
  0.016   0.021  -0.015   7.848   0.006  -0.028  14.635   0.010
  0.022   0.030  -0.008   0.006   7.841  -0.014   0.010  14.622
 total augmentation occupancy for first ion, spin component:           1
  6.877  -2.772  -1.462   0.755   0.806   0.465  -0.243  -0.252
 -2.772   1.277   0.721  -0.322  -0.407  -0.221   0.107   0.121
 -1.462   0.721   3.888  -1.291  -0.456  -0.932   0.407   0.140
  0.755  -0.322  -1.291   3.406   0.112   0.406  -0.793  -0.028
  0.806  -0.407  -0.456   0.112   2.558   0.140  -0.029  -0.533
  0.465  -0.221  -0.932   0.406   0.140   0.238  -0.122  -0.042
 -0.243   0.107   0.407  -0.793  -0.029  -0.122   0.196   0.009
 -0.252   0.121   0.140  -0.028  -0.533  -0.042   0.009   0.120


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


    CHARGE:  cpu time    0.0312: real time    0.0217
    FORLOC:  cpu time    0.0000: real time    0.0005
    FORNL :  cpu time    0.1719: real time    0.1781
    STRESS:  cpu time    0.5625: real time    0.5616
    FORCOR:  cpu time    0.0156: real time    0.0120
    FORHAR:  cpu time    0.0000: real time    0.0030
    MIXING:  cpu time    0.0000: real time    0.0004
    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     4.34089     6.77305     5.90709    -2.52947    -5.97091     0.05874
  E(xc)     -25.44110   -26.05188   -25.80423     0.17097     0.48088    -0.08443
  Local     -12.54947   -52.98925   -38.46459    20.58171    54.05139    -2.11883
  n-local    78.13480    90.96481    85.88954    -4.29196   -11.76806     1.63733
  augment   -12.32776   -12.72612   -12.60353     0.09066     0.30486    -0.01811
  Kinetic    61.36819    56.84439    58.18731     2.04834     6.27091     0.42759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.34657    13.90132     6.51878    -5.07419   -10.64099     4.12588
  in kB      13.57991   544.71292   255.43352  -198.82847  -416.95945   161.66963
  external pressure =      271.24 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   -.723E+01 0.152E+02 -.101E+02   0.212E-02 -.259E-02 0.344E-02
   -.129E+02 0.282E+02 -.155E+02   0.117E+02 -.244E+02 0.124E+02   0.723E+01 -.152E+02 0.101E+02   -.212E-02 0.259E-02 -.344E-02
 -----------------------------------------------------------------------------------------------
   0.544E-07 -.897E-07 0.252E-06   0.000E+00 0.000E+00 0.000E+00   -.178E-14 0.000E+00 0.000E+00   0.724E-08 0.121E-08 -.282E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.10155      4.12889      4.23826        -6.096338     11.338027     -7.021903
      1.91405      2.73436      2.46093         6.096338    -11.338027      7.021903
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.50214250 eV

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



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


    POTLOK:  cpu time    0.0938: real time    0.0844


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


 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    0.0938: real time    0.0921
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        533.00 KBytes
  max/ min on nodes  :        133.50        132.69

    ORTHCH:  cpu time    0.0469: real time    0.0569
     LOOP+:  cpu time    6.6562: real time    6.6610


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


    POTLOK:  cpu time    0.0156: real time    0.0127
    SETDIJ:  cpu time    0.0625: real time    0.0581
     EDDAV:  cpu time    0.5000: real time    0.5056
       DOS:  cpu time    0.0000: real time    0.0012
    CHARGE:  cpu time    0.0312: real time    0.0205
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6094: real time    0.5986

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.3528980E+01  (-0.3083061E+02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5061077 magnetization 

 Broyden mixing:
  rms(total) = 0.88610E+00    rms(broyden)= 0.88608E+00
  rms(prec ) = 0.19110E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -15.53836104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45772974
  PAW double counting   =      1102.44504617    -1067.68298815
  entropy T*S    EENTRO =        -0.00051211
  eigenvalues    EBANDS =        -2.63575733
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.97315350 eV

  energy without entropy =       -2.97264139  energy(sigma->0) =       -2.97289744


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




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


    POTLOK:  cpu time    0.0156: real time    0.0127
    SETDIJ:  cpu time    0.0469: real time    0.0587
    EDDIAG:  cpu time    0.0938: real time    0.0918
  RMM-DIIS:  cpu time    0.3906: real time    0.3919
    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    0.0227
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5812

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1771616E+00  (-0.8444146E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5378873 magnetization 

 Broyden mixing:
  rms(total) = 0.33641E+00    rms(broyden)= 0.33641E+00
  rms(prec ) = 0.94679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -17.42632219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.17923406
  PAW double counting   =      1729.86762101    -1695.19318109
  entropy T*S    EENTRO =        -0.00076086
  eigenvalues    EBANDS =        -0.76126338
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79599186 eV

  energy without entropy =       -2.79523100  energy(sigma->0) =       -2.79561143


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




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


    POTLOK:  cpu time    0.0156: real time    0.0126
    SETDIJ:  cpu time    0.0469: real time    0.0578
    EDDIAG:  cpu time    0.0938: real time    0.0864
  RMM-DIIS:  cpu time    0.2969: real time    0.2984
    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    0.0233
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4844: real time    0.4818

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2593507E+00  (-0.5456862E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5316891 magnetization 

 Broyden mixing:
  rms(total) = 0.14166E+00    rms(broyden)= 0.14166E+00
  rms(prec ) = 0.27829E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4588
  1.1468  1.7709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -19.88861003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.89371437
  PAW double counting   =      1525.35978258    -1490.81351844
  entropy T*S    EENTRO =        -0.00126998
  eigenvalues    EBANDS =         1.80354036
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53664117 eV

  energy without entropy =       -2.53537120  energy(sigma->0) =       -2.53600618


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




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


    POTLOK:  cpu time    0.0156: real time    0.0137
    SETDIJ:  cpu time    0.0469: real time    0.0578
    EDDIAG:  cpu time    0.1094: real time    0.1139
  RMM-DIIS:  cpu time    0.3125: real time    0.3035
    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    0.0425
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5355

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) :-0.2566138E-03  (-0.3496757E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5312021 magnetization 

 Broyden mixing:
  rms(total) = 0.73483E-01    rms(broyden)= 0.73483E-01
  rms(prec ) = 0.13652E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6461
  0.9784  1.6723  2.2874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.26451407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.82638564
  PAW double counting   =      1376.83447364    -1342.30330112
  entropy T*S    EENTRO =        -0.00133667
  eigenvalues    EBANDS =         2.12701735
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53689779 eV

  energy without entropy =       -2.53556112  energy(sigma->0) =       -2.53622945


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




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


    POTLOK:  cpu time    0.0156: real time    0.0190
    SETDIJ:  cpu time    0.0781: real time    0.0685
    EDDIAG:  cpu time    0.0938: real time    0.1172
  RMM-DIIS:  cpu time    0.3125: real time    0.3222
    ORTHCH:  cpu time    0.0156: real time    0.0023
       DOS:  cpu time    0.0000: real time    0.0012
    CHARGE:  cpu time    0.0156: real time    0.0208
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5516

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.3329747E-02  (-0.8492839E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5313322 magnetization 

 Broyden mixing:
  rms(total) = 0.12371E-01    rms(broyden)= 0.12371E-01
  rms(prec ) = 0.30625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  2.5489  1.0114  1.5873  1.5873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.37546232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78313495
  PAW double counting   =      1226.62281055    -1192.09247934
  entropy T*S    EENTRO =        -0.00119045
  eigenvalues    EBANDS =         2.19208027
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54022753 eV

  energy without entropy =       -2.53903708  energy(sigma->0) =       -2.53963231


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




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


    POTLOK:  cpu time    0.0156: real time    0.0130
    SETDIJ:  cpu time    0.0625: real time    0.0592
    EDDIAG:  cpu time    0.0938: real time    0.0985
  RMM-DIIS:  cpu time    0.3750: real time    0.3728
    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    0.0227
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5781: real time    0.5697

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5795358E-04  (-0.1536215E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5312575 magnetization 

 Broyden mixing:
  rms(total) = 0.77219E-02    rms(broyden)= 0.77217E-02
  rms(prec ) = 0.20306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7007
  2.7052  2.3968  1.5363  0.9814  0.8840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.46714695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.77427155
  PAW double counting   =      1218.36347189    -1183.83630309
  entropy T*S    EENTRO =        -0.00129321
  eigenvalues    EBANDS =         2.27810871
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54028549 eV

  energy without entropy =       -2.53899227  energy(sigma->0) =       -2.53963888


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




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


    POTLOK:  cpu time    0.0156: real time    0.0129
    SETDIJ:  cpu time    0.0625: real time    0.0670
    EDDIAG:  cpu time    0.0938: real time    0.0971
  RMM-DIIS:  cpu time    0.3281: real time    0.3282
    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    0.0225
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5313

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1274607E-03  (-0.1527297E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314263 magnetization 

 Broyden mixing:
  rms(total) = 0.23313E-02    rms(broyden)= 0.23312E-02
  rms(prec ) = 0.55022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  2.7894  2.3959  1.5055  1.0416  1.0678  1.0678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.40886967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.77948012
  PAW double counting   =      1212.44689179    -1177.91677383
  entropy T*S    EENTRO =        -0.00125808
  eigenvalues    EBANDS =         2.22218318
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54015803 eV

  energy without entropy =       -2.53889995  energy(sigma->0) =       -2.53952899


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




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


    POTLOK:  cpu time    0.0156: real time    0.0129
    SETDIJ:  cpu time    0.0625: real time    0.0664
    EDDIAG:  cpu time    0.0781: real time    0.0850
  RMM-DIIS:  cpu time    0.3281: real time    0.3273
    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    0.0243
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5197

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6091466E-05  (-0.4658810E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314607 magnetization 

 Broyden mixing:
  rms(total) = 0.89088E-03    rms(broyden)= 0.89085E-03
  rms(prec ) = 0.17798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7375
  2.9622  2.6782  2.0683  1.4026  0.9955  1.0279  1.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.39287729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78099289
  PAW double counting   =      1210.78784132    -1176.25743919
  entropy T*S    EENTRO =        -0.00124117
  eigenvalues    EBANDS =         2.20740859
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54015194 eV

  energy without entropy =       -2.53891076  energy(sigma->0) =       -2.53953135


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




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


    POTLOK:  cpu time    0.0156: real time    0.0124
    SETDIJ:  cpu time    0.0625: real time    0.0617
    EDDIAG:  cpu time    0.0938: real time    0.1000
  RMM-DIIS:  cpu time    0.2969: real time    0.2916
    ORTHCH:  cpu time    0.0000: real time    0.0024
       DOS:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4688: real time    0.4694

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) : 0.3745276E-06  (-0.1628440E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5314607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -210.52571753
  -Hartree energ DENC   =       -20.39757092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.78082877
  PAW double counting   =      1210.37309558    -1175.84320665
  entropy T*S    EENTRO =        -0.00124455
  eigenvalues    EBANDS =         2.21245505
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.54015156 eV

  energy without entropy =       -2.53890701  energy(sigma->0) =       -2.53952928


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.3389       2 -84.3389



 E-fermi :   5.3354     XC(G=0):  -9.3147     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.6339      2.00000
      2       2.3554      2.00000
      3       4.3454      2.00000
      4       5.5677      0.00000
      5       7.1320      0.00000
      6       9.2245      0.00000
      7      10.2388      0.00000
      8      11.0794      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       5.2758      1.90863
      4       5.6257      0.00000
      5       6.9336      0.00000
      6       8.8760      0.00000
      7       9.8234      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       5.2307      1.99694
      4       5.3940      0.09778
      5       7.9240      0.00000
      6       8.7139      0.00000
      7       9.8531      0.00000
      8      10.3598      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       4.3519      2.00000
      4       5.5739      0.00000
      5       7.1525      0.00000
      6       9.0751      0.00000
      7      10.2775      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       3.4551      2.00000
      4       5.3068      1.58280
      5       6.3416      0.00000
      6       8.5402      0.00000
      7      10.1743      0.00000
      8      12.2212      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       9.4699      0.00000
      7      11.2406      0.00000
      8      11.7643      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       7.5657      0.00000
      6       9.1039      0.00000
      7       9.5485      0.00000
      8      11.6174      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       5.3680      0.35685
      5       7.8165      0.00000
      6       8.1493      0.00000
      7      10.2413      0.00000
      8      11.4747      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       5.3806      0.20186
      5       6.5917      0.00000
      6       8.6220      0.00000
      7      10.6980      0.00000
      8      12.9790      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       5.3912      0.11491
      5       6.5490      0.00000
      6       8.5986      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       5.2659      1.95082
      5       7.1231      0.00000
      6       8.6017      0.00000
      7      10.2197      0.00000
      8      11.0721      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       5.5242      0.00000
      5       7.1803      0.00000
      6       7.7947      0.00000
      7      10.5663      0.00000
      8      11.7905      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       5.2759      1.90803
      5       7.1084      0.00000
      6       8.6629      0.00000
      7      10.2528      0.00000
      8      11.1115      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       9.5527      0.00000
      7      10.5283      0.00000
      8      11.3168      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.6494      2.00000
      2      -0.2721      2.00000
      3       3.4346      2.00000
      4       4.9575      2.00000
      5       7.6136      0.00000
      6       9.0226      0.00000
      7       9.5819      0.00000
      8      11.8169      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6894      2.00000
      2      -0.0890      2.00000
      3       3.4758      2.00000
      4       5.3312      1.09657
      5       6.2628      0.00000
      6       8.5976      0.00000
      7      10.1461      0.00000
      8      11.9395      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       4.7841      2.00000
      5       6.0083      0.00000
      6       7.5289      0.00000
      7      11.7221      0.00000
      8      13.6399      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       9.3713      0.00000
      7      10.4566      0.00000
      8      14.5530      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.3172      2.00000
      2      -2.4986      2.00000
      3       3.6154      2.00000
      4       4.4164      2.00000
      5       7.0241      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      -2.2579      2.00000
      3       3.1517      2.00000
      4       4.4592      2.00000
      5       7.7797      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       4.8918      2.00000
      5       6.7887      0.00000
      6       7.7295      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       0.2877      2.00000
      3       1.4153      2.00000
      4       4.9022      2.00000
      5       6.7082      0.00000
      6       7.7407      0.00000
      7      10.5881      0.00000
      8      12.1351      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       4.7180      2.00000
      5       7.1470      0.00000
      6       7.9800      0.00000
      7       9.7366      0.00000
      8      11.9363      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.6052      2.00000
      2      -1.9470      2.00000
      3       3.1570      2.00000
      4       4.6219      2.00000
      5       6.8410      0.00000
      6       8.1877      0.00000
      7      10.2376      0.00000
      8      11.3287      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       4.7308      2.00000
      5       7.1196      0.00000
      6       8.0046      0.00000
      7       9.8036      0.00000
      8      12.0032      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       4.2641      2.00000
      5       5.7532      0.00000
      6       9.4294      0.00000
      7      10.4647      0.00000
      8      11.9576      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3149      2.00000
      2      -2.5025      2.00000
      3       3.6359      2.00000
      4       4.3815      2.00000
      5       7.0933      0.00000
      6       7.9907      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       4.8080      2.00000
      5       5.9028      0.00000
      6       7.5948      0.00000
      7      11.6857      0.00000
      8      12.5479      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       4.7775      2.00000
      4       4.9925      2.00000
      5       6.8333      0.00000
      6       8.2976      0.00000
      7       9.9782      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       4.9886      2.00000
      5       5.8874      0.00000
      6      10.1703      0.00000
      7      10.9399      0.00000
      8      12.1246      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -6.0714      2.00000
      2       0.4046      2.00000
      3       4.4931      2.00000
      4       5.1702      2.00000
      5       7.3787      0.00000
      6       8.3511      0.00000
      7       9.7589      0.00000
      8      11.1920      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.1506      2.00000
      2       1.0679      2.00000
      3       4.0893      2.00000
      4       4.4180      2.00000
      5       6.8266      0.00000
      6       9.5919      0.00000
      7      11.0063      0.00000
      8      12.2471      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       3.2412      2.00000
      4       5.0026      2.00000
      5       7.7628      0.00000
      6       8.0540      0.00000
      7       9.6397      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       1.5934      2.00000
      3       3.2497      2.00000
      4       5.0163      2.00000
      5       7.6433      0.00000
      6       8.0611      0.00000
      7       9.6389      0.00000
      8      11.8528      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       3.2676      2.00000
      4       4.8600      2.00000
      5       7.4609      0.00000
      6       8.7750      0.00000
      7       9.3965      0.00000
      8      10.4635      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       4.4747      2.00000
      5       6.2638      0.00000
      6       9.6943      0.00000
      7      10.2714      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       7.4038      0.00000
      6       8.7578      0.00000
      7       9.4148      0.00000
      8      10.5626      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -6.2099      2.00000
      2       1.8617      2.00000
      3       3.0876      2.00000
      4       4.9992      2.00000
      5       5.8914      0.00000
      6      10.2860      0.00000
      7      10.8674      0.00000
      8      11.5906      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       5.1832      1.99998
      5       7.4181      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       4.7795      2.00000
      4       5.0183      2.00000
      5       6.7528      0.00000
      6       8.3103      0.00000
      7       9.9660      0.00000
      8      10.9706      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       6.9596      0.00000
      6       7.0956      0.00000
      7      10.0128      0.00000
      8      11.9197      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       2.4867      2.00000
      4       4.3682      2.00000
      5       6.0790      0.00000
      6       7.9727      0.00000
      7       9.6574      0.00000
      8      12.9653      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       3.5736      2.00000
      5       4.9574      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       4.2266      2.00000
      5       5.7550      0.00000
      6       7.2168      0.00000
      7      11.2537      0.00000
      8      12.3589      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       3.6565      2.00000
      5       5.7783      0.00000
      6       9.0596      0.00000
      7      11.1376      0.00000
      8      11.1843      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       4.2033      2.00000
      5       5.8445      0.00000
      6       7.2317      0.00000
      7      11.2314      0.00000
      8      12.2902      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       4.1129      2.00000
      5       6.4339      0.00000
      6       6.8890      0.00000
      7      11.2194      0.00000
      8      13.1608      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       3.7278      2.00000
      4       4.1314      2.00000
      5       6.4643      0.00000
      6       6.9354      0.00000
      7      11.2126      0.00000
      8      12.9260      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.3773      2.00000
      2       0.3898      2.00000
      3       2.3536      2.00000
      4       3.6238      2.00000
      5       5.9627      0.00000
      6       9.0177      0.00000
      7      11.3250      0.00000
      8      14.1704      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       4.3863      2.00000
      5       5.9918      0.00000
      6       7.9369      0.00000
      7       9.7002      0.00000
      8      13.0716      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4711      2.00000
      2       1.1775      2.00000
      3       2.0760      2.00000
      4       3.5449      2.00000
      5       4.9596      2.00000
      6       9.6219      0.00000
      7      11.5319      0.00000
      8      12.6167      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       7.1720      0.00000
      7       9.9709      0.00000
      8      11.8236      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       6.5988      0.00000
      6       8.0292      0.00000
      7      11.2174      0.00000
      8      12.7649      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       1.3794      2.00000
      4       2.7591      2.00000
      5       7.2131      0.00000
      6       8.4127      0.00000
      7       9.7729      0.00000
      8      13.3633      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      10.0762      0.00000
      8      11.0994      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0206      2.00000
      2      -1.9340      2.00000
      3       1.9824      2.00000
      4       3.2045      2.00000
      5       7.0753      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       0.6328      2.00000
      3       0.8878      2.00000
      4       2.2900      2.00000
      5       5.8203      0.00000
      6       9.9430      0.00000
      7      11.2414      0.00000
      8      15.1381      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.3094      2.00000
      2      -1.2482      2.00000
      3       1.4516      2.00000
      4       3.4571      2.00000
      5       6.9249      0.00000
      6       8.3922      0.00000
      7      10.8943      0.00000
      8      14.8830      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       6.4179      0.00000
      6       8.8048      0.00000
      7      10.6297      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       6.5069      0.00000
      6       8.9538      0.00000
      7      10.3232      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       0.4503      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      12.1074      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5444      2.00000
      2      -0.4861      2.00000
      3       1.3542      2.00000
      4       2.7820      2.00000
      5       7.1472      0.00000
      6       8.4075      0.00000
      7       9.8423      0.00000
      8      14.4839      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3095      2.00000
      2      -1.1262      2.00000
      3       1.2339      2.00000
      4       3.1390      2.00000
      5       7.5202      0.00000
      6       9.2250      0.00000
      7      10.1184      0.00000
      8      11.1155      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       6.6410      0.00000
      6       8.0250      0.00000
      7      11.1985      0.00000
      8      12.7279      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0133      2.00000
      2      -1.9489      2.00000
      3       1.9998      2.00000
      4       3.1820      2.00000
      5       7.1152      0.00000
      6       8.5676      0.00000
      7      10.3630      0.00000
      8      12.2788      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.7078      2.00000
      2       0.6628      2.00000
      3       0.8938      2.00000
      4       2.2629      2.00000
      5       5.7992      0.00000
      6      10.0242      0.00000
      7      11.1488      0.00000
      8      12.0474      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       6.9092      0.00000
      6       8.3496      0.00000
      7      10.8636      0.00000
      8      11.4690      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -4.3018      2.00000
      2      -1.2710      2.00000
      3       1.4341      2.00000
      4       3.6127      2.00000
      5       6.4474      0.00000
      6       8.8255      0.00000
      7      10.6142      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       3.3377      2.00000
      5       6.4517      0.00000
      6       8.9461      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      -4.6937      2.00000
      2       0.4556      2.00000
      3       1.0282      2.00000
      4       2.2926      2.00000
      5       5.8914      0.00000
      6      10.1782      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      -0.9513      2.00000
      3       1.1248      2.00000
      4       3.1709      2.00000
      5       7.2461      0.00000
      6       9.2511      0.00000
      7      10.1612      0.00000
      8      16.2779      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9927      2.00000
      2      -2.0238      2.00000
      3       2.3956      2.00000
      4       2.9079      2.00000
      5       7.0755      0.00000
      6       8.1063      0.00000
      7      11.0741      0.00000
      8      12.5290      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       1.3742      2.00000
      4       2.8570      2.00000
      5       6.6266      0.00000
      6       9.0962      0.00000
      7       9.4442      0.00000
      8      13.6971      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      11.1037      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.5605      2.00000
      2      -0.4551      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      13.6329      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       7.0914      0.00000
      6       8.1261      0.00000
      7      11.0680      0.00000
      8      12.4924      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1352      2.00000
      2       0.0851      2.00000
      3       1.2977      2.00000
      4       4.6598      2.00000
      5       6.9733      0.00000
      6       8.4229      0.00000
      7      10.2837      0.00000
      8      10.4150      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       2.2605      2.00000
      4       3.9327      2.00000
      5       7.7247      0.00000
      6       9.1288      0.00000
      7       9.9893      0.00000
      8      10.8155      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       4.5933      2.00000
      5       6.7843      0.00000
      6       8.4801      0.00000
      7      10.6539      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       0.5260      2.00000
      3       1.3135      2.00000
      4       3.8966      2.00000
      5       6.3223      0.00000
      6       9.3990      0.00000
      7      11.0566      0.00000
      8      12.2189      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       1.5013      2.00000
      4       3.1047      2.00000
      5       6.8886      0.00000
      6       8.7967      0.00000
      7      10.1107      0.00000
      8      11.7448      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.7864      2.00000
      2      -1.4388      2.00000
      3       2.8741      2.00000
      4       4.0489      2.00000
      5       7.4755      0.00000
      6       7.9938      0.00000
      7      10.7203      0.00000
      8      11.7115      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       6.9280      0.00000
      6       7.4551      0.00000
      7      11.2881      0.00000
      8      14.0675      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       3.9415      2.00000
      5       6.0588      0.00000
      6       8.9929      0.00000
      7      11.6267      0.00000
      8      13.4286      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -5.2998      2.00000
      2       0.9219      2.00000
      3       1.6952      2.00000
      4       3.1278      2.00000
      5       6.6590      0.00000
      6       8.6110      0.00000
      7      10.2768      0.00000
      8      13.7928      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       7.6662      0.00000
      6       9.1869      0.00000
      7      10.0272      0.00000
      8      13.9003      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       6.8470      0.00000
      6       8.4531      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       7.0023      0.00000
      6       8.3411      0.00000
      7      10.3356      0.00000
      8      10.4550      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.2122      2.00000
      2       0.5561      2.00000
      3       1.3050      2.00000
      4       3.8744      2.00000
      5       6.3418      0.00000
      6       9.3828      0.00000
      7      11.0801      0.00000
      8      12.0695      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       8.8123      0.00000
      7      10.1273      0.00000
      8      11.8048      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.7814      2.00000
      2      -1.4495      2.00000
      3       2.8531      2.00000
      4       4.0780      2.00000
      5       7.4494      0.00000
      6       8.0325      0.00000
      7      10.7486      0.00000
      8      13.2632      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       6.9177      0.00000
      6       7.4427      0.00000
      7      11.2837      0.00000
      8      14.9978      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       1.1129      2.00000
      4       3.9219      2.00000
      5       6.0257      0.00000
      6       9.0089      0.00000
      7      11.5868      0.00000
      8      12.2164      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      13.2252      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       2.7734      2.00000
      4       4.4324      2.00000
      5       7.4670      0.00000
      6       8.4049      0.00000
      7      10.4413      0.00000
      8      11.5335      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.1060      2.00000
      2      -0.0925      2.00000
      3       1.3667      2.00000
      4       4.7681      2.00000
      5       6.8524      0.00000
      6       9.0689      0.00000
      7       9.7106      0.00000
      8      10.7032      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       6.8786      0.00000
      6       9.0531      0.00000
      7      10.3688      0.00000
      8      10.7161      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.5715      2.00000
      2      -1.9000      2.00000
      3       2.7762      2.00000
      4       4.4205      2.00000
      5       7.5091      0.00000
      6       8.4068      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       9.1518      0.00000
      7      10.3376      0.00000
      8      10.6774      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1126      2.00000
      2      -0.0688      2.00000
      3       1.3726      2.00000
      4       4.7544      2.00000
      5       6.8240      0.00000
      6       9.0609      0.00000
      7       9.6916      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       2.9909      2.00000
      4       3.4182      2.00000
      5       5.6701      0.00000
      6       6.5100      0.00000
      7      12.1540      0.00000
      8      14.5398      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       3.9400      2.00000
      5       4.8917      2.00000
      6       6.9427      0.00000
      7      11.9718      0.00000
      8      14.1920      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.7610      2.00000
      2       0.4968      2.00000
      3       1.5065      2.00000
      4       2.6423      2.00000
      5       4.4538      2.00000
      6       8.7909      0.00000
      7      13.0370      0.00000
      8      18.2337      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       4.0354      2.00000
      5       4.8979      2.00000
      6       7.1289      0.00000
      7      11.2529      0.00000
      8      14.4459      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6290      2.00000
      2       0.0443      2.00000
      3       0.9797      2.00000
      4       3.1847      2.00000
      5       5.4888      0.00001
      6       8.0975      0.00000
      7      12.5397      0.00000
      8      16.5561      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       4.0106      2.00000
      5       4.9770      2.00000
      6       7.1609      0.00000
      7      11.2143      0.00000
      8      14.4016      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       5.8470      0.00000
      6       6.6008      0.00000
      7      11.4627      0.00000
      8      13.4854      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3543      2.00000
      2      -1.3554      2.00000
      3       2.4141      2.00000
      4       3.4855      2.00000
      5       5.8745      0.00000
      6       6.6575      0.00000
      7      11.4229      0.00000
      8      13.4035      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       0.6094      2.00000
      4       3.1949      2.00000
      5       5.4470      0.00161
      6       8.1029      0.00000
      7      12.1169      0.00000
      8      12.6171      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       3.9637      2.00000
      5       4.8118      2.00000
      6       6.9120      0.00000
      7      12.0137      0.00000
      8      14.2934      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       2.6552      2.00000
      5       4.4525      2.00000
      6       8.7874      0.00000
      7      12.9659      0.00000
      8      13.8451      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       6.5626      0.00000
      7      14.9155      0.00000
      8      15.0681      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       5.2197      1.99894
      5       6.3694      0.00000
      6       8.6606      0.00000
      7      10.3793      0.00000
      8      10.8093      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1694      2.00000
      2      -1.4281      2.00000
      3       4.8957      2.00000
      4       5.2558      1.97572
      5       5.3945      0.09480
      6       7.5566      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      -5.0783      2.00000
      2      -1.6535      2.00000
      3       4.2861      2.00000
      4       4.9763      2.00000
      5       6.8509      0.00000
      6       8.1762      0.00000
      7      10.9465      0.00000
      8      11.9515      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       5.2248      1.99826
      5       6.3820      0.00000
      6       8.5208      0.00000
      7      10.3713      0.00000
      8      12.6399      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.7817      2.00000
      2      -0.2041      2.00000
      3       0.8017      2.00000
      4       4.6376      2.00000
      5       5.9327      0.00000
      6       8.9111      0.00000
      7      10.6110      0.00000
      8      12.0350      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       1.7339      2.00000
      4       2.4351      2.00000
      5       5.3686      0.34849
      6      10.6270      0.00000
      7      11.6145      0.00000
      8      12.7842      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       4.2673      2.00000
      5       6.9130      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       1.7418      2.00000
      4       4.1842      2.00000
      5       8.3649      0.00000
      6       9.0874      0.00000
      7       9.2754      0.00000
      8      15.4481      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       4.6011      2.00000
      5       5.6548      0.00000
      6       8.8492      0.00000
      7      11.0145      0.00000
      8      12.7656      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       4.6272      2.00000
      5       5.5492      0.00000
      6       8.9171      0.00000
      7      12.6939      0.00000
      8      14.6904      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.2905      2.00000
      2      -1.9013      2.00000
      3       2.1265      2.00000
      4       4.0772      2.00000
      5       6.7351      0.00000
      6       9.3480      0.00000
      7      10.3506      0.00000
      8      12.4161      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.0905      2.00000
      2      -2.1827      2.00000
      3       1.8040      2.00000
      4       4.1354      2.00000
      5       8.8822      0.00000
      6       9.3206      0.00000
      7       9.6002      0.00000
      8       9.8421      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.2891      2.00000
      2      -1.9011      2.00000
      3       2.1046      2.00000
      4       4.1201      2.00000
      5       6.6835      0.00000
      6       9.3771      0.00000
      7      10.3588      0.00000
      8      12.3887      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0341      2.00000
      2       0.7830      2.00000
      3       1.7231      2.00000
      4       2.4214      2.00000
      5       5.3673      0.36699
      6      10.6423      0.00000
      7      12.6308      0.00000
      8      13.5160      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       6.9547      0.00000
      6       8.7323      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       4.6552      2.00000
      5       5.8348      0.00000
      6       8.9750      0.00000
      7      11.9661      0.00000
      8      15.7779      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  -0.064
  0.056   0.077   0.008  -0.035   7.912   0.015  -0.064  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  -1.270   0.024  -0.858   0.404
  1.318  -0.571   0.089  -1.270   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    0.0335
    FORLOC:  cpu time    0.0156: real time    0.0005
    FORNL :  cpu time    0.1719: real time    0.1873
    STRESS:  cpu time    0.5625: real time    0.5611
    FORCOR:  cpu time    0.0156: real time    0.0128
    FORHAR:  cpu time    0.0000: real time    0.0036
    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     -49.20074  -109.72785   -51.59722     9.74456    -9.01485   -74.38298
  Hartree     7.82318     4.83719     7.73789     0.81025    -0.73262    -6.92222
  E(xc)     -26.72411   -25.96015   -26.69955    -0.07044     0.07069     0.64837
  Local     -57.66994    -6.45176   -56.18390    -6.99139     6.40880    66.94966
  n-local    97.37728    80.74189    96.85972     1.75367    -1.69057   -16.09988
  augment   -13.22584   -13.11409   -13.24820     0.08146    -0.07853    -0.08121
  Kinetic    58.93497    67.01758    59.18678    -0.87205     0.68582    10.00689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      20.60798     0.63600    19.34870     4.45605    -4.35126   -19.88137
  in kB     807.50851    24.92109   758.16442   174.60719  -170.50082  -779.03672
  external pressure =      530.20 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 -.499E+01 0.224E+02   -.297E-04 -.217E-04 -.170E-04
   -.377E+02 -.963E+01 0.361E+02   0.336E+02 0.924E+01 -.320E+02   0.231E+02 0.499E+01 -.224E+02   0.297E-04 0.217E-04 0.170E-04
 -----------------------------------------------------------------------------------------------
   0.933E-06 0.722E-06 -.213E-05   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.137E-09 0.789E-10 -.143E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.80744      4.67587      3.89951       -18.867076     -4.600037     18.244552
      2.20816      2.18739      2.79968        18.867076      4.600037    -18.244552
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.54015156 eV

  energy  without entropy=       -2.53890701  energy(sigma->0) =       -2.53952928

 d Force = 0.7225619E+01[-0.630E+01, 0.207E+02]  d Energy =-0.3961991E+01 0.112E+02
 d Force = 0.1498445E+02[-0.120E+02, 0.420E+02]  d Ewald  =-0.8039247E+01 0.230E+02


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


    POTLOK:  cpu time    0.0781: real time    0.0727


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


 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=   0.2677
 eigenvalue spectrum of G is  0.2677


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


    WAVPRE:  cpu time    0.0000: real time    0.0045
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        533.00 KBytes
  max/ min on nodes  :        133.56        132.88

    ORTHCH:  cpu time    0.0625: real time    0.0615
     LOOP+:  cpu time    5.8281: real time    5.8424


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


    POTLOK:  cpu time    0.0156: real time    0.0127
    SETDIJ:  cpu time    0.0625: real time    0.0649
     EDDAV:  cpu time    0.5156: real time    0.5149
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0469: real time    0.0359
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6406: real time    0.6302

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.2944829E+01  (-0.1681580E+02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5094185 magnetization 

 Broyden mixing:
  rms(total) = 0.87500E+00    rms(broyden)= 0.87498E+00
  rms(prec ) = 0.21953E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -17.30386935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02830819
  PAW double counting   =      1210.38851183    -1175.85856795
  entropy T*S    EENTRO =        -0.00064431
  eigenvalues    EBANDS =        -0.86375460
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.48498060 eV

  energy without entropy =       -5.48433629  energy(sigma->0) =       -5.48465845


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




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


    POTLOK:  cpu time    0.0000: real time    0.0123
    SETDIJ:  cpu time    0.0625: real time    0.0584
    EDDIAG:  cpu time    0.0938: real time    0.0931
  RMM-DIIS:  cpu time    0.3125: real time    0.3244
    ORTHCH:  cpu time    0.0156: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0233
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5148

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1244265E+01  (-0.4749414E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5211481 magnetization 

 Broyden mixing:
  rms(total) = 0.27638E+00    rms(broyden)= 0.27638E+00
  rms(prec ) = 0.84395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0398
  1.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -18.34152242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.91152434
  PAW double counting   =      1700.35671023    -1665.81170610
  entropy T*S    EENTRO =        -0.00070688
  eigenvalues    EBANDS =         1.28638242
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.24071512 eV

  energy without entropy =       -4.24000824  energy(sigma->0) =       -4.24036168


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




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


    POTLOK:  cpu time    0.0000: real time    0.0131
    SETDIJ:  cpu time    0.0625: real time    0.0588
    EDDIAG:  cpu time    0.0938: real time    0.0887
  RMM-DIIS:  cpu time    0.3281: real time    0.3286
    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    0.0340
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5269

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2647011E+00  (-0.6592939E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5199763 magnetization 

 Broyden mixing:
  rms(total) = 0.10575E+00    rms(broyden)= 0.10575E+00
  rms(prec ) = 0.17463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3948
  1.2128  1.5768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.40225872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.83404718
  PAW double counting   =      1472.70955271    -1438.14677157
  entropy T*S    EENTRO =        -0.00184118
  eigenvalues    EBANDS =         2.51769997
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97601400 eV

  energy without entropy =       -3.97417282  energy(sigma->0) =       -3.97509341


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




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


    POTLOK:  cpu time    0.0156: real time    0.0136
    SETDIJ:  cpu time    0.0625: real time    0.0646
    EDDIAG:  cpu time    0.0938: real time    0.1012
  RMM-DIIS:  cpu time    0.3438: real time    0.3372
    ORTHCH:  cpu time    0.0000: real time    0.0021
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0219
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5423

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) : 0.1728239E-02  (-0.2786116E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208544 magnetization 

 Broyden mixing:
  rms(total) = 0.65064E-01    rms(broyden)= 0.65063E-01
  rms(prec ) = 0.93734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5803
  0.9390  1.6663  2.1357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.24550928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.85192144
  PAW double counting   =      1342.14622613    -1307.55590812
  entropy T*S    EENTRO =        -0.00175177
  eigenvalues    EBANDS =         2.35292674
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97428576 eV

  energy without entropy =       -3.97253400  energy(sigma->0) =       -3.97340988


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




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


    POTLOK:  cpu time    0.0000: real time    0.0120
    SETDIJ:  cpu time    0.0781: real time    0.0701
    EDDIAG:  cpu time    0.0938: real time    0.0876
  RMM-DIIS:  cpu time    0.3750: real time    0.3744
    ORTHCH:  cpu time    0.0000: real time    0.0024
       DOS:  cpu time    0.0000: real time    0.0012
    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    0.5740

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.5792232E-04  (-0.3650005E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5210676 magnetization 

 Broyden mixing:
  rms(total) = 0.14724E-01    rms(broyden)= 0.14723E-01
  rms(prec ) = 0.29113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5299
  2.2747  1.0235  1.4106  1.4106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.11901449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86660629
  PAW double counting   =      1209.80753343    -1175.19474881
  entropy T*S    EENTRO =        -0.00176073
  eigenvalues    EBANDS =         2.21871707
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97422784 eV

  energy without entropy =       -3.97246711  energy(sigma->0) =       -3.97334748


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




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


    POTLOK:  cpu time    0.0156: real time    0.0144
    SETDIJ:  cpu time    0.0469: real time    0.0604
    EDDIAG:  cpu time    0.0938: real time    0.0930
  RMM-DIIS:  cpu time    0.3281: real time    0.3298
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0156: real time    0.0015
    CHARGE:  cpu time    0.0156: real time    0.0238
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5252

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.4754944E-04  (-0.1091228E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208971 magnetization 

 Broyden mixing:
  rms(total) = 0.61553E-02    rms(broyden)= 0.61551E-02
  rms(prec ) = 0.14922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7329
  2.7720  2.4231  1.0240  1.2226  1.2226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.19702050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86121864
  PAW double counting   =      1189.64736746    -1155.03514943
  entropy T*S    EENTRO =        -0.00174489
  eigenvalues    EBANDS =         2.29193373
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97418029 eV

  energy without entropy =       -3.97243541  energy(sigma->0) =       -3.97330785


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




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


    POTLOK:  cpu time    0.0156: real time    0.0141
    SETDIJ:  cpu time    0.0625: real time    0.0591
    EDDIAG:  cpu time    0.0938: real time    0.0955
  RMM-DIIS:  cpu time    0.3281: real time    0.3344
    ORTHCH:  cpu time    0.0000: real time    0.0019
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0242
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5312

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6227856E-04  (-0.1810881E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208644 magnetization 

 Broyden mixing:
  rms(total) = 0.18034E-02    rms(broyden)= 0.18034E-02
  rms(prec ) = 0.44533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5875
  2.6611  2.4947  1.2971  1.2971  1.0053  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.17445101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86353574
  PAW double counting   =      1183.03689578    -1148.42394553
  entropy T*S    EENTRO =        -0.00176211
  eigenvalues    EBANDS =         2.27102862
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97411801 eV

  energy without entropy =       -3.97235590  energy(sigma->0) =       -3.97323696


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




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


    POTLOK:  cpu time    0.0156: real time    0.0173
    SETDIJ:  cpu time    0.0781: real time    0.0659
    EDDIAG:  cpu time    0.0938: real time    0.0994
  RMM-DIIS:  cpu time    0.2656: real time    0.2699
    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    0.0217
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4844: real time    0.4777

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) : 0.5980881E-05  (-0.3387493E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208649 magnetization 

 Broyden mixing:
  rms(total) = 0.12530E-02    rms(broyden)= 0.12530E-02
  rms(prec ) = 0.26400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6984
  3.1032  2.5670  1.7862  1.4758  0.9927  0.9819  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.17530990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86346319
  PAW double counting   =      1184.10489732    -1149.49186582
  entropy T*S    EENTRO =        -0.00175901
  eigenvalues    EBANDS =         2.27173660
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97411203 eV

  energy without entropy =       -3.97235302  energy(sigma->0) =       -3.97323252


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




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


    POTLOK:  cpu time    0.0156: real time    0.0129
    SETDIJ:  cpu time    0.0469: real time    0.0588
    EDDIAG:  cpu time    0.1094: real time    0.0959
  RMM-DIIS:  cpu time    0.2812: real time    0.3003
    ORTHCH:  cpu time    0.0156: real time    0.0020
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0261
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.4980

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.1899098E-05  (-0.3863941E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208620 magnetization 

 Broyden mixing:
  rms(total) = 0.18574E-03    rms(broyden)= 0.18572E-03
  rms(prec ) = 0.36327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5718
  2.8145  2.4132  1.7416  1.5380  0.9352  1.0203  1.0556  1.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.17834292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86323324
  PAW double counting   =      1186.51171215    -1151.89883583
  entropy T*S    EENTRO =        -0.00175625
  eigenvalues    EBANDS =         2.27469398
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97411013 eV

  energy without entropy =       -3.97235388  energy(sigma->0) =       -3.97323201


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




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


    POTLOK:  cpu time    0.0156: real time    0.0133
    SETDIJ:  cpu time    0.0469: real time    0.0581
    EDDIAG:  cpu time    0.0938: real time    0.0846
  RMM-DIIS:  cpu time    0.2344: real time    0.2548
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.3906: real time    0.4137

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) : 0.5196955E-07  (-0.2656653E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.5208620 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -213.24121426
  -Hartree energ DENC   =       -19.17841773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86321795
  PAW double counting   =      1186.27644942    -1151.66354864
  entropy T*S    EENTRO =        -0.00175623
  eigenvalues    EBANDS =         2.27472907
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.97411008 eV

  energy without entropy =       -3.97235385  energy(sigma->0) =       -3.97323197


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




 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       2.3341      2.00000
      3       4.4148      2.00000
      4       5.7454      0.00000
      5       7.0874      0.00000
      6       8.8044      0.00000
      7      10.1016      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       1.6764      2.00000
      3       5.3713      1.90640
      4       5.4852      0.12233
      5       7.9097      0.00000
      6       8.6378      0.00000
      7       9.7451      0.00000
      8      10.0530      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.6001      2.00000
      2       1.7650      2.00000
      3       5.4399      0.79260
      4       5.8687      0.00000
      5       6.5664      0.00000
      6       8.9042      0.00000
      7       9.4917      0.00000
      8      10.9090      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.6360      2.00000
      2       2.3376      2.00000
      3       4.4298      2.00000
      4       5.7626      0.00000
      5       7.1232      0.00000
      6       8.5732      0.00000
      7      10.1833      0.00000
      8      11.0298      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.6337      2.00000
      2      -0.3375      2.00000
      3       3.4213      2.00000
      4       5.0716      2.00000
      5       7.6903      0.00000
      6       9.1865      0.00000
      7       9.5121      0.00000
      8      11.4790      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       2.5280      2.00000
      4       3.9641      2.00000
      5       6.6882      0.00000
      6       9.1595      0.00000
      7      10.6379      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      -0.0624      2.00000
      3       3.4396      2.00000
      4       5.5581      0.00031
      5       6.0670      0.00000
      6       8.4321      0.00000
      7      10.2900      0.00000
      8      12.2903      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.5275      2.00000
      2      -0.7741      2.00000
      3       3.8212      2.00000
      4       5.7350      0.00000
      5       7.1416      0.00000
      6       7.6145      0.00000
      7      10.6450      0.00000
      8      11.7409      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       2.1056      2.00000
      4       5.4261      1.09988
      5       7.1303      0.00000
      6       8.4246      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       1.0196      2.00000
      3       2.1088      2.00000
      4       5.4086      1.46530
      5       7.1432      0.00000
      6       8.3208      0.00000
      7      10.1437      0.00000
      8      11.2117      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.8391      2.00000
      2       1.3065      2.00000
      3       1.9503      2.00000
      4       5.6200      0.00000
      5       6.3133      0.00000
      6       8.3985      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       3.7831      2.00000
      4       5.4874      0.10808
      5       7.9320      0.00000
      6       8.1329      0.00000
      7      10.2579      0.00000
      8      11.3501      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.8333      2.00000
      2       1.3109      2.00000
      3       1.8925      2.00000
      4       5.5973      0.00000
      5       6.4029      0.00000
      6       8.4342      0.00000
      7      10.6871      0.00000
      8      10.9712      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       2.5262      2.00000
      4       3.9784      2.00000
      5       6.6856      0.00000
      6       9.2766      0.00000
      7      10.6453      0.00000
      8      11.7055      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.6935      2.00000
      2      -0.0619      2.00000
      3       3.4883      2.00000
      4       5.5931      0.00000
      5       5.9352      0.00000
      6       8.5067      0.00000
      7      10.2660      0.00000
      8      11.9888      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6374      2.00000
      2      -0.3270      2.00000
      3       3.4617      2.00000
      4       5.0045      2.00000
      5       7.7543      0.00000
      6       9.0768      0.00000
      7       9.5618      0.00000
      8      11.7896      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.2501      2.00000
      2      -2.6036      2.00000
      3       3.6010      2.00000
      4       4.4457      2.00000
      5       7.1689      0.00000
      6       8.1802      0.00000
      7      11.2212      0.00000
      8      11.9735      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.2573      2.00000
      2       0.2261      2.00000
      3       1.9435      2.00000
      4       4.2980      2.00000
      5       5.7546      0.00000
      6       9.0675      0.00000
      7      10.4997      0.00000
      8      12.1823      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.5215      2.00000
      2      -2.1444      2.00000
      3       3.6439      2.00000
      4       4.9994      2.00000
      5       5.8240      0.00000
      6       7.4843      0.00000
      7      11.7982      0.00000
      8      12.5149      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6163      2.00000
      2      -1.9141      2.00000
      3       3.1039      2.00000
      4       4.7374      2.00000
      5       6.7797      0.00000
      6       8.0935      0.00000
      7      10.1888      0.00000
      8      11.5316      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       1.3393      2.00000
      4       4.8235      2.00000
      5       7.1205      0.00000
      6       7.9019      0.00000
      7       9.6314      0.00000
      8      12.1541      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2244      2.00000
      2       0.3106      2.00000
      3       1.3347      2.00000
      4       4.8005      2.00000
      5       7.1520      0.00000
      6       7.8431      0.00000
      7       9.5498      0.00000
      8      12.1185      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -5.2244      2.00000
      2       0.2475      2.00000
      3       1.4239      2.00000
      4       5.0876      2.00000
      5       6.4423      0.00000
      6       7.6709      0.00000
      7      10.5423      0.00000
      8      12.2456      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       7.9342      0.00000
      6       8.7510      0.00000
      7      10.1627      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       0.1816      2.00000
      3       1.4281      2.00000
      4       5.0715      2.00000
      5       6.5784      0.00000
      6       7.6486      0.00000
      7      10.5776      0.00000
      8      12.2734      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -5.2441      2.00000
      2       0.1664      2.00000
      3       1.9455      2.00000
      4       4.3219      2.00000
      5       5.7641      0.00000
      6       9.1522      0.00000
      7      10.5312      0.00000
      8      12.1442      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.5231      2.00000
      2      -2.1429      2.00000
      3       3.6862      2.00000
      4       5.0148      2.00000
      5       5.6884      0.00000
      6       7.5660      0.00000
      7      11.7571      0.00000
      8      12.5428      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2462      2.00000
      2      -2.6104      2.00000
      3       3.6374      2.00000
      4       4.3930      2.00000
      5       7.2557      0.00000
      6       8.0936      0.00000
      7      11.2737      0.00000
      8      11.9724      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       4.5141      2.00000
      4       5.3177      1.99859
      5       7.2678      0.00000
      6       8.3774      0.00000
      7       9.8410      0.00000
      8      10.9090      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.2081      2.00000
      2       1.8474      2.00000
      3       3.1219      2.00000
      4       5.0780      2.00000
      5       5.8660      0.00000
      6       9.8566      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       0.4866      2.00000
      3       4.8384      2.00000
      4       5.1016      2.00000
      5       6.6828      0.00000
      6       8.2090      0.00000
      7      10.1114      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       1.2564      2.00000
      3       4.0592      2.00000
      4       4.5736      2.00000
      5       6.1863      0.00000
      6       9.7542      0.00000
      7      10.0985      0.00000
      8      10.8345      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -6.2062      2.00000
      2       1.6616      2.00000
      3       3.2709      2.00000
      4       4.9632      2.00000
      5       7.2347      0.00000
      6       8.7408      0.00000
      7       9.4498      0.00000
      8      10.4187      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.2073      2.00000
      2       1.6544      2.00000
      3       3.3019      2.00000
      4       4.9366      2.00000
      5       7.3163      0.00000
      6       8.7059      0.00000
      7       9.4251      0.00000
      8      10.3192      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -6.2015      2.00000
      2       1.5660      2.00000
      3       3.2883      2.00000
      4       5.1784      2.00000
      5       7.2917      0.00000
      6       8.1003      0.00000
      7       9.7376      0.00000
      8      11.5082      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.1443      2.00000
      2       1.0125      2.00000
      3       4.1182      2.00000
      4       4.4937      2.00000
      5       6.8639      0.00000
      6       9.6161      0.00000
      7      10.8770      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       1.5446      2.00000
      3       3.2709      2.00000
      4       5.1572      2.00000
      5       7.4737      0.00000
      6       8.0779      0.00000
      7       9.7243      0.00000
      8      11.4975      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       5.1073      2.00000
      5       5.8721      0.00000
      6      10.0139      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       0.4898      2.00000
      3       4.8203      2.00000
      4       5.1642      2.00000
      5       6.5563      0.00000
      6       8.2503      0.00000
      7      10.0912      0.00000
      8      10.8538      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0683      2.00000
      2       0.3735      2.00000
      3       4.4662      2.00000
      4       5.3492      1.97868
      5       7.3274      0.00000
      6       8.4420      0.00000
      7       9.8073      0.00000
      8      10.8695      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.3560      2.00000
      2       0.1051      2.00000
      3       2.4949      2.00000
      4       4.5126      2.00000
      5       5.8491      0.00000
      6       8.0767      0.00000
      7       9.6887      0.00000
      8      12.9898      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.3723      2.00000
      2       0.2228      2.00000
      3       2.5010      2.00000
      4       4.0618      2.00000
      5       6.9296      0.00000
      6       7.0773      0.00000
      7      10.1196      0.00000
      8      11.7619      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       2.0307      2.00000
      4       3.6093      2.00000
      5       4.9962      2.00000
      6       9.5464      0.00000
      7      11.5800      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      -0.9636      2.00000
      3       3.6857      2.00000
      4       4.2418      2.00000
      5       6.3625      0.00000
      6       7.0427      0.00000
      7      11.3287      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       0.2951      2.00000
      3       2.3784      2.00000
      4       3.6704      2.00000
      5       5.9953      0.00000
      6       8.9458      0.00000
      7      11.4322      0.00000
      8      11.7519      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1249      2.00000
      2      -0.9432      2.00000
      3       3.7401      2.00000
      4       4.1937      2.00000
      5       6.3297      0.00000
      6       6.9961      0.00000
      7      11.3334      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      -0.8460      2.00000
      3       3.7361      2.00000
      4       4.3847      2.00000
      5       5.6316      0.00000
      6       7.3460      0.00000
      7      11.3031      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      -0.8365      2.00000
      3       3.7726      2.00000
      4       4.4118      2.00000
      5       5.5077      0.02904
      6       7.3306      0.00000
      7      11.3572      0.00000
      8      12.2229      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.3951      2.00000
      2       0.7038      2.00000
      3       2.0168      2.00000
      4       3.7152      2.00000
      5       5.7798      0.00000
      6       8.9963      0.00000
      7      11.1218      0.00000
      8      11.2225      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3718      2.00000
      2       0.2069      2.00000
      3       2.5417      2.00000
      4       4.0102      2.00000
      5       7.0063      0.00000
      6       7.1184      0.00000
      7      10.0594      0.00000
      8      11.6391      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.4550      2.00000
      2       1.1376      2.00000
      3       2.0581      2.00000
      4       3.5488      2.00000
      5       5.0030      2.00000
      6       9.5775      0.00000
      7      11.4694      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       4.5243      2.00000
      5       5.7272      0.00000
      6       8.0463      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      -2.1172      2.00000
      3       2.4263      2.00000
      4       2.8634      2.00000
      5       7.2078      0.00000
      6       8.1603      0.00000
      7      11.1251      0.00000
      8      12.4102      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5360      2.00000
      2      -0.4885      2.00000
      3       1.3982      2.00000
      4       2.8260      2.00000
      5       6.4661      0.00000
      6       9.2269      0.00000
      7       9.5296      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      -0.9860      2.00000
      3       1.0602      2.00000
      4       3.2232      2.00000
      5       7.2720      0.00000
      6       9.1262      0.00000
      7      10.2308      0.00000
      8      11.2917      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0534      2.00000
      2      -1.8442      2.00000
      3       1.8677      2.00000
      4       3.4089      2.00000
      5       6.4304      0.00000
      6       9.0636      0.00000
      7      10.4300      0.00000
      8      12.1879      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.6533      2.00000
      2       0.3113      2.00000
      3       1.0531      2.00000
      4       2.3278      2.00000
      5       5.8995      0.00000
      6      10.4016      0.00000
      7      10.9242      0.00000
      8      12.1093      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2874      2.00000
      2      -1.2853      2.00000
      3       1.4546      2.00000
      4       3.6009      2.00000
      5       6.3630      0.00000
      6       8.8713      0.00000
      7      10.7381      0.00000
      8      11.7577      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2850      2.00000
      2      -1.2780      2.00000
      3       1.4483      2.00000
      4       3.4318      2.00000
      5       7.0463      0.00000
      6       8.3090      0.00000
      7      10.8919      0.00000
      8      11.3961      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.9670      2.00000
      2      -2.0075      2.00000
      3       1.9614      2.00000
      4       3.2140      2.00000
      5       7.1732      0.00000
      6       8.5073      0.00000
      7      10.5954      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       0.5090      2.00000
      3       0.9222      2.00000
      4       2.2991      2.00000
      5       5.8366      0.00000
      6       9.9338      0.00000
      7      11.2406      0.00000
      8      12.2055      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5230      2.00000
      2      -0.5254      2.00000
      3       1.3632      2.00000
      4       2.8719      2.00000
      5       6.5547      0.00000
      6       9.1709      0.00000
      7       9.5191      0.00000
      8      15.7007      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.3318      2.00000
      2      -0.9753      2.00000
      3       1.0793      2.00000
      4       3.2002      2.00000
      5       7.2240      0.00000
      6       9.2402      0.00000
      7      10.1565      0.00000
      8      11.2484      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9389      2.00000
      2      -2.0980      2.00000
      3       2.3852      2.00000
      4       2.9021      2.00000
      5       7.1934      0.00000
      6       8.1359      0.00000
      7      11.1268      0.00000
      8      12.4627      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0687      2.00000
      2      -1.8210      2.00000
      3       1.9138      2.00000
      4       3.3640      2.00000
      5       6.3663      0.00000
      6       9.0589      0.00000
      7      10.4945      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       0.3233      2.00000
      3       1.0687      2.00000
      4       2.2981      2.00000
      5       5.9229      0.00000
      6      10.2613      0.00000
      7      11.0510      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       6.3941      0.00000
      6       8.8962      0.00000
      7      10.7199      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      -1.2776      2.00000
      3       1.4015      2.00000
      4       3.4866      2.00000
      5       7.0244      0.00000
      6       8.2595      0.00000
      7      10.9555      0.00000
      8      11.4778      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.9565      2.00000
      2      -2.0301      2.00000
      3       1.9992      2.00000
      4       3.1739      2.00000
      5       7.2204      0.00000
      6       8.5457      0.00000
      7      10.4834      0.00000
      8      12.2574      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.6772      2.00000
      2       0.5657      2.00000
      3       0.9280      2.00000
      4       2.2477      2.00000
      5       5.8111      0.00000
      6      10.0475      0.00000
      7      11.1049      0.00000
      8      12.1523      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.2581      2.00000
      2      -1.2274      2.00000
      3       1.2418      2.00000
      4       3.1602      2.00000
      5       7.5612      0.00000
      6       9.1919      0.00000
      7      10.1702      0.00000
      8      11.2711      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.0712      2.00000
      2      -1.8631      2.00000
      3       2.3540      2.00000
      4       2.9908      2.00000
      5       6.5852      0.00000
      6       8.1040      0.00000
      7      11.2196      0.00000
      8      12.7829      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.5112      2.00000
      2      -0.5372      2.00000
      3       1.3242      2.00000
      4       2.7887      2.00000
      5       7.2284      0.00000
      6       8.3496      0.00000
      7       9.9490      0.00000
      8      13.2390      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       7.5137      0.00000
      6       9.2740      0.00000
      7      10.1244      0.00000
      8      11.2562      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.5103      2.00000
      2      -0.5571      2.00000
      3       1.3735      2.00000
      4       2.7474      2.00000
      5       7.3121      0.00000
      6       8.3482      0.00000
      7       9.8555      0.00000
      8      13.3280      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.0778      2.00000
      2      -1.8524      2.00000
      3       2.3933      2.00000
      4       2.9570      2.00000
      5       6.5333      0.00000
      6       8.1069      0.00000
      7      11.2607      0.00000
      8      12.8247      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       4.8485      2.00000
      5       6.6843      0.00000
      6       9.1522      0.00000
      7       9.6781      0.00000
      8      10.7097      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.0005      2.00000
      2      -0.6425      2.00000
      3       2.1145      2.00000
      4       4.1109      2.00000
      5       6.7217      0.00000
      6       9.1575      0.00000
      7      10.2823      0.00000
      8      10.8246      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.5469      2.00000
      2      -1.9464      2.00000
      3       2.7642      2.00000
      4       4.4648      2.00000
      5       7.5931      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      -5.2107      2.00000
      2       0.8766      2.00000
      3       0.9991      2.00000
      4       3.9802      2.00000
      5       6.0328      0.00000
      6       8.9110      0.00000
      7      11.6527      0.00000
      8      13.2754      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       1.7289      2.00000
      4       3.1134      2.00000
      5       6.5953      0.00000
      6       8.5846      0.00000
      7      10.3551      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      -1.2223      2.00000
      3       2.9338      2.00000
      4       4.1251      2.00000
      5       6.7904      0.00000
      6       7.5201      0.00000
      7      11.3217      0.00000
      8      11.9480      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       2.8862      2.00000
      4       4.0532      2.00000
      5       7.5340      0.00000
      6       8.1638      0.00000
      7      10.6795      0.00000
      8      11.5985      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.1807      2.00000
      2       0.4116      2.00000
      3       1.3416      2.00000
      4       3.9396      2.00000
      5       6.3583      0.00000
      6       9.4581      0.00000
      7      10.8792      0.00000
      8      12.2097      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -5.2822      2.00000
      2       1.0820      2.00000
      3       1.4352      2.00000
      4       3.1081      2.00000
      5       6.8937      0.00000
      6       8.8451      0.00000
      7      10.0214      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      -0.6463      2.00000
      3       2.0623      2.00000
      4       4.1586      2.00000
      5       6.7907      0.00000
      6       9.0268      0.00000
      7      10.3434      0.00000
      8      10.8591      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       2.7551      2.00000
      4       4.4818      2.00000
      5       7.5434      0.00000
      6       8.4647      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       9.1324      0.00000
      7       9.7322      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       8.9321      0.00000
      7      11.6079      0.00000
      8      13.1514      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       1.7322      2.00000
      4       3.1447      2.00000
      5       6.6765      0.00000
      6       8.5540      0.00000
      7      10.3560      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      -1.2231      2.00000
      3       2.8863      2.00000
      4       4.1851      2.00000
      5       6.7617      0.00000
      6       7.5121      0.00000
      7      11.3338      0.00000
      8      12.0045      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       2.8467      2.00000
      4       4.1109      2.00000
      5       7.4962      0.00000
      6       8.2061      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       0.4626      2.00000
      3       1.3366      2.00000
      4       3.8967      2.00000
      5       6.3810      0.00000
      6       9.4315      0.00000
      7      10.8977      0.00000
      8      12.6856      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       1.3969      2.00000
      4       3.1357      2.00000
      5       6.8395      0.00000
      6       8.8704      0.00000
      7      10.0597      0.00000
      8      11.7518      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.6317      2.00000
      2      -1.7618      2.00000
      3       2.6912      2.00000
      4       4.7163      2.00000
      5       6.7318      0.00000
      6       8.5325      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       0.0955      2.00000
      3       1.2283      2.00000
      4       4.7505      2.00000
      5       6.9204      0.00000
      6       8.2987      0.00000
      7      10.1928      0.00000
      8      10.6781      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.8995      2.00000
      2      -1.0089      2.00000
      3       2.2512      2.00000
      4       4.0030      2.00000
      5       7.7749      0.00000
      6       9.2058      0.00000
      7      10.0010      0.00000
      8      10.8574      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.6356      2.00000
      2      -1.7555      2.00000
      3       2.7164      2.00000
      4       4.7002      2.00000
      5       6.6621      0.00000
      6       8.5636      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       7.8513      0.00000
      6       9.1429      0.00000
      7       9.9428      0.00000
      8      10.9315      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1273      2.00000
      2       0.0961      2.00000
      3       1.2801      2.00000
      4       4.7016      2.00000
      5       6.8851      0.00000
      6       8.4021      0.00000
      7      10.0957      0.00000
      8      10.6387      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.1074      2.00000
      2      -1.9017      2.00000
      3       2.7746      2.00000
      4       4.1620      2.00000
      5       4.6298      2.00000
      6       7.0395      0.00000
      7      12.0896      0.00000
      8      14.0136      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.0731      2.00000
      2      -1.9632      2.00000
      3       2.9991      2.00000
      4       3.3844      2.00000
      5       5.7374      0.00000
      6       6.4890      0.00000
      7      12.3769      0.00000
      8      14.4113      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.7242      2.00000
      2       0.4022      2.00000
      3       1.4849      2.00000
      4       2.6573      2.00000
      5       4.5059      2.00000
      6       8.7438      0.00000
      7      12.9888      0.00000
      8      13.8476      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3289      2.00000
      2      -1.3881      2.00000
      3       2.4298      2.00000
      4       3.4330      2.00000
      5       5.9906      0.00000
      6       6.5837      0.00000
      7      11.5742      0.00000
      8      13.2259      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.6154      2.00000
      2       0.3536      2.00000
      3       0.5894      2.00000
      4       3.2368      2.00000
      5       5.4728      0.23225
      6       8.0306      0.00000
      7      12.1702      0.00000
      8      12.7633      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.3375      2.00000
      2      -1.3620      2.00000
      3       2.3841      2.00000
      4       3.4925      2.00000
      5       5.9622      0.00000
      6       6.5148      0.00000
      7      11.6299      0.00000
      8      13.3318      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.3216      2.00000
      2      -1.4121      2.00000
      3       2.3033      2.00000
      4       4.2141      2.00000
      5       4.7196      2.00000
      6       7.2472      0.00000
      7      11.3004      0.00000
      8      14.4525      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.3389      2.00000
      2      -1.3749      2.00000
      3       2.3390      2.00000
      4       4.2241      2.00000
      5       4.6193      2.00000
      6       7.2149      0.00000
      7      11.3506      0.00000
      8      14.4987      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.5854      2.00000
      2      -0.1072      2.00000
      3       1.0273      2.00000
      4       3.2229      2.00000
      5       5.5206      0.01091
      6       8.0247      0.00000
      7      12.4385      0.00000
      8      12.9276      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.0536      2.00000
      2      -1.9998      2.00000
      3       3.0505      2.00000
      4       3.3244      2.00000
      5       5.7572      0.00000
      6       6.5514      0.00000
      7      12.3321      0.00000
      8      14.2789      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.7209      2.00000
      2       0.3828      2.00000
      3       1.4804      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      -1.8727      2.00000
      3       2.8248      2.00000
      4       4.1749      2.00000
      5       4.5234      2.00000
      6       7.0060      0.00000
      7      12.1548      0.00000
      8      15.1129      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       2.1977      2.00000
      4       5.4073      1.48865
      5       6.3647      0.00000
      6       8.1562      0.00000
      7      10.3675      0.00000
      8      11.1926      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       4.2625      2.00000
      4       5.0438      2.00000
      5       7.0230      0.00000
      6       8.2385      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      -1.3954      2.00000
      3       4.9729      2.00000
      4       5.2060      2.00000
      5       5.4733      0.22630
      6       7.3523      0.00000
      7      11.5072      0.00000
      8      12.0548      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.6380      2.00000
      2       0.6586      2.00000
      3       2.1976      2.00000
      4       5.4220      1.19089
      5       6.3829      0.00000
      6       7.9511      0.00000
      7      10.3308      0.00000
      8      11.3091      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.7214      2.00000
      2      -0.4115      2.00000
      3       0.8510      2.00000
      4       4.2913      2.00000
      5       7.0190      0.00000
      6       8.6717      0.00000
      7      10.6059      0.00000
      8      11.3201      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      1.64867
      6      10.5844      0.00000
      7      11.6288      0.00000
      8      13.0624      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.7605      2.00000
      2      -0.2322      2.00000
      3       0.7820      2.00000
      4       4.8515      2.00000
      5       5.6429      0.00000
      6       8.9274      0.00000
      7      10.7442      0.00000
      8      12.1204      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0295      2.00000
      2      -2.2736      2.00000
      3       1.7940      2.00000
      4       4.1875      2.00000
      5       8.8691      0.00000
      6       9.4098      0.00000
      7       9.5459      0.00000
      8      10.0309      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.2319      2.00000
      2      -1.9953      2.00000
      3       2.0968      2.00000
      4       4.1229      2.00000
      5       6.8115      0.00000
      6       9.5047      0.00000
      7      10.4044      0.00000
      8      12.2608      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2362      2.00000
      2      -1.9934      2.00000
      3       2.1408      2.00000
      4       4.0528      2.00000
      5       6.8711      0.00000
      6       9.4768      0.00000
      7      10.3806      0.00000
      8      12.2952      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.4139      2.00000
      2      -1.6305      2.00000
      3       2.0654      2.00000
      4       4.9043      2.00000
      5       5.1809      2.00000
      6       8.9582      0.00000
      7      11.1586      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      -1.9998      2.00000
      3       1.6929      2.00000
      4       4.2548      2.00000
      5       8.3256      0.00000
      6       9.0456      0.00000
      7       9.2321      0.00000
      8      11.0020      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.4042      2.00000
      2      -1.6409      2.00000
      3       2.0104      2.00000
      4       4.8672      2.00000
      5       5.3397      1.98984
      6       8.8729      0.00000
      7      11.2132      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       0.7547      2.00000
      3       1.6876      2.00000
      4       2.4003      2.00000
      5       5.3956      1.67692
      6      10.5804      0.00000
      7      11.5810      0.00000
      8      12.8439      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -4.7751      2.00000
      2      -0.2024      2.00000
      3       0.8200      2.00000
      4       4.8665      2.00000
      5       5.5054      0.03434
      6       9.0117      0.00000
      7      10.6731      0.00000
      8      12.1304      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       4.2378      2.00000
      5       7.0615      0.00000
      6       8.6954      0.00000
      7      10.4909      0.00000
      8      11.2723      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  14.671   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    0.0312: real time    0.0215
    FORLOC:  cpu time    0.0000: real time    0.0004
    FORNL :  cpu time    0.1875: real time    0.1855
    STRESS:  cpu time    0.5625: real time    0.5717
    FORCOR:  cpu time    0.0156: real time    0.0129
    FORHAR:  cpu time    0.0000: real time    0.0031
    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     -55.27966  -105.63658   -52.32506   -11.05557    12.54587   -69.19255
  Hartree     7.23891     4.58182     7.35746    -0.95358     1.14304    -6.85781
  E(xc)     -26.41765   -25.75364   -26.45225     0.09762    -0.10062     0.61876
  Local     -52.55072    -7.59450   -54.58439     8.38063    -9.77351    64.87844
  n-local    93.89948    79.54240    94.62066    -2.30184     2.45402   -15.21243
  augment   -13.07510   -12.81750   -13.06411    -0.03496     0.05567     0.11785
  Kinetic    58.55455    65.20807    58.27650     0.70366    -0.99383     8.72160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.66299     0.82326    17.12199    -5.16403     5.33064   -16.92612
  in kB     613.74249    32.25876   670.91255  -202.34878   208.87714  -663.23752
  external pressure =      438.97 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 -.655E+01 -.196E+02   0.651E-04 -.847E-05 -.661E-04
   0.306E+02 -.125E+02 -.327E+02   -.264E+02 0.118E+02 0.284E+02   -.187E+02 0.655E+01 0.196E+02   -.651E-04 0.847E-05 0.661E-04
 -----------------------------------------------------------------------------------------------
   0.236E-05 0.873E-06 -.197E-05   0.000E+00 0.000E+00 0.000E+00   -.355E-14 0.888E-15 0.000E+00   0.184E-09 -.406E-09 0.230E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56576      4.61694      4.13322        14.592264     -5.841177    -15.355729
      2.44984      2.24631      2.56597       -14.592264      5.841177     15.355729
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.97411008 eV

  energy  without entropy=       -3.97235385  energy(sigma->0) =       -3.97323197

 d Force = 0.2323573E+01[-0.135E+02, 0.182E+02]  d Energy = 0.1433959E+01 0.890E+00
 d Force = 0.3790878E+01[-0.247E+02, 0.323E+02]  d Ewald  = 0.2715497E+01 0.108E+01


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


    POTLOK:  cpu time    0.0781: real time    0.0697


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


 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=   1.2386
 eigenvalue spectrum of G is  0.0275  2.4497


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


    WAVPRE:  cpu time    0.0000: real time    0.0045
    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    0.0621
     LOOP+:  cpu time    6.2188: real time    6.2349


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


    POTLOK:  cpu time    0.0156: real time    0.0153
    SETDIJ:  cpu time    0.0781: real time    0.0708
     EDDAV:  cpu time    0.4688: real time    0.4745
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0237
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5862

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.4849625E+01  (-0.6528170E+01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4740822 magnetization 

 Broyden mixing:
  rms(total) = 0.41452E+00    rms(broyden)= 0.41449E+00
  rms(prec ) = 0.10731E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -16.29163416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.91699030
  PAW double counting   =      1186.44763382    -1151.83472604
  entropy T*S    EENTRO =        -0.00072516
  eigenvalues    EBANDS =         3.67476278
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.82373553 eV

  energy without entropy =       -8.82301037  energy(sigma->0) =       -8.82337295


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




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


    POTLOK:  cpu time    0.0156: real time    0.0135
    SETDIJ:  cpu time    0.0625: real time    0.0675
    EDDIAG:  cpu time    0.0938: real time    0.0912
  RMM-DIIS:  cpu time    0.3438: real time    0.3451
    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    0.0277
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5489

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2354846E+00  (-0.1803322E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4793404 magnetization 

 Broyden mixing:
  rms(total) = 0.16092E+00    rms(broyden)= 0.16092E+00
  rms(prec ) = 0.49818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2924
  1.2924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.68585041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00312441
  PAW double counting   =      1196.41778987    -1161.68039259
  entropy T*S    EENTRO =        -0.00164925
  eigenvalues    EBANDS =         3.26703231
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.58825093 eV

  energy without entropy =       -8.58660169  energy(sigma->0) =       -8.58742631


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




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


    POTLOK:  cpu time    0.0156: real time    0.0142
    SETDIJ:  cpu time    0.0625: real time    0.0628
    EDDIAG:  cpu time    0.0938: real time    0.0977
  RMM-DIIS:  cpu time    0.3281: real time    0.3269
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0312: real time    0.0212
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5264

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1053256E+00  (-0.2206951E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4788375 magnetization 

 Broyden mixing:
  rms(total) = 0.38566E-01    rms(broyden)= 0.38565E-01
  rms(prec ) = 0.73095E-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  =      -222.32492270
  -Hartree energ DENC   =       -15.59636285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05350242
  PAW double counting   =      1070.06758613    -1035.23071626
  entropy T*S    EENTRO =        -0.00123326
  eigenvalues    EBANDS =         3.23335974
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48292538 eV

  energy without entropy =       -8.48169212  energy(sigma->0) =       -8.48230875


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




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


    POTLOK:  cpu time    0.0156: real time    0.0150
    SETDIJ:  cpu time    0.0625: real time    0.0636
    EDDIAG:  cpu time    0.0938: real time    0.0917
  RMM-DIIS:  cpu time    0.3125: real time    0.3255
    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    0.0235
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5229

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.1667170E-05  (-0.6889501E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4786589 magnetization 

 Broyden mixing:
  rms(total) = 0.22858E-01    rms(broyden)= 0.22857E-01
  rms(prec ) = 0.42269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7544
  0.9905  2.1363  2.1363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.61022757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06337306
  PAW double counting   =      1034.55227592     -999.69377609
  entropy T*S    EENTRO =        -0.00124724
  eigenvalues    EBANDS =         3.23548079
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48292371 eV

  energy without entropy =       -8.48167647  energy(sigma->0) =       -8.48230009


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




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


    POTLOK:  cpu time    0.0156: real time    0.0132
    SETDIJ:  cpu time    0.0625: real time    0.0597
    EDDIAG:  cpu time    0.1094: real time    0.1053
  RMM-DIIS:  cpu time    0.3438: real time    0.3519
    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    0.0231
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5568

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1703340E-03  (-0.7478729E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4783589 magnetization 

 Broyden mixing:
  rms(total) = 0.44667E-02    rms(broyden)= 0.44667E-02
  rms(prec ) = 0.12272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7430
  1.0027  2.4359  1.7666  1.7666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.64256969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07312981
  PAW double counting   =       997.53491637     -962.65345965
  entropy T*S    EENTRO =        -0.00128192
  eigenvalues    EBANDS =         3.25482779
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48275338 eV

  energy without entropy =       -8.48147146  energy(sigma->0) =       -8.48211242


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




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


    POTLOK:  cpu time    0.0156: real time    0.0125
    SETDIJ:  cpu time    0.0625: real time    0.0669
    EDDIAG:  cpu time    0.0938: real time    0.1071
  RMM-DIIS:  cpu time    0.3594: real time    0.3481
    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    0.0208
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5588

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2690353E-04  (-0.3582431E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782979 magnetization 

 Broyden mixing:
  rms(total) = 0.37994E-02    rms(broyden)= 0.37993E-02
  rms(prec ) = 0.87399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7905
  2.6423  2.6423  1.7637  0.9522  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.64302681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07359144
  PAW double counting   =      1000.65716631     -965.77493229
  entropy T*S    EENTRO =        -0.00126063
  eigenvalues    EBANDS =         3.25497484
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48272648 eV

  energy without entropy =       -8.48146585  energy(sigma->0) =       -8.48209616


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




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


    POTLOK:  cpu time    0.0000: real time    0.0131
    SETDIJ:  cpu time    0.0625: real time    0.0584
    EDDIAG:  cpu time    0.0938: real time    0.0856
  RMM-DIIS:  cpu time    0.3281: real time    0.3298
    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    0.0254
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.5161

 eigenvalue-minimisations  :  2047
 total energy-change (2. order) : 0.2954633E-04  (-0.2451077E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782812 magnetization 

 Broyden mixing:
  rms(total) = 0.12916E-02    rms(broyden)= 0.12916E-02
  rms(prec ) = 0.23375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  2.7606  2.1683  1.9905  1.5294  1.0269  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.64474515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07373099
  PAW double counting   =      1002.16448009     -967.28215519
  entropy T*S    EENTRO =        -0.00126473
  eigenvalues    EBANDS =         3.25677549
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48269693 eV

  energy without entropy =       -8.48143220  energy(sigma->0) =       -8.48206457


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




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


    POTLOK:  cpu time    0.0312: real time    0.0183
    SETDIJ:  cpu time    0.0625: real time    0.0674
    EDDIAG:  cpu time    0.0938: real time    0.0931
  RMM-DIIS:  cpu time    0.3281: real time    0.3260
    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    0.0238
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5323

 eigenvalue-minimisations  :  1971
 total energy-change (2. order) : 0.1476388E-05  (-0.6716107E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782820 magnetization 

 Broyden mixing:
  rms(total) = 0.22345E-03    rms(broyden)= 0.22345E-03
  rms(prec ) = 0.43095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6970
  2.8944  2.5323  1.8816  1.5412  1.0176  1.0176  0.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.64438126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07383603
  PAW double counting   =      1003.13972517     -968.25727049
  entropy T*S    EENTRO =        -0.00126737
  eigenvalues    EBANDS =         3.25639099
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48269545 eV

  energy without entropy =       -8.48142808  energy(sigma->0) =       -8.48206177


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




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


    POTLOK:  cpu time    0.0156: real time    0.0143
    SETDIJ:  cpu time    0.0469: real time    0.0643
    EDDIAG:  cpu time    0.0938: real time    0.0901
  RMM-DIIS:  cpu time    0.2344: real time    0.2318
    ORTHCH:  cpu time    0.0000: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.3906: real time    0.4034

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.9346297E-07  (-0.1322576E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4782820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -222.32492270
  -Hartree energ DENC   =       -15.64421901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07381068
  PAW double counting   =      1003.60915775     -968.72679010
  entropy T*S    EENTRO =        -0.00126699
  eigenvalues    EBANDS =         3.25628994
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.48269555 eV

  energy without entropy =       -8.48142855  energy(sigma->0) =       -8.48206205


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




 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 :   5.8976     XC(G=0):  -9.4031     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.4218      2.00000
      2       2.7043      2.00000
      3       4.5111      2.00000
      4       6.6231      0.00000
      5       7.1061      0.00000
      6       8.0292      0.00000
      7       9.8926      0.00000
      8      10.2300      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3886      2.00000
      2       2.0389      2.00000
      3       5.6809      2.00000
      4       6.1918      0.00000
      5       7.2292      0.00000
      6       8.7070      0.00000
      7       8.9715      0.00000
      8      10.2340      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.3858      2.00000
      2       1.9967      2.00000
      3       5.6719      2.00000
      4       6.1499      0.00000
      5       7.4968      0.00000
      6       8.8185      0.00000
      7       8.8864      0.00000
      8      10.0208      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4247      2.00000
      2       2.7100      2.00000
      3       4.6381      2.00000
      4       6.6338      0.00000
      5       6.9969      0.00000
      6       7.7904      0.00000
      7       9.8544      0.00000
      8      10.4029      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.3888      2.00000
      2      -0.0394      2.00000
      3       3.3630      2.00000
      4       5.6105      2.00000
      5       7.0598      0.00000
      6       8.7671      0.00000
      7      10.1915      0.00000
      8      11.6672      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.6261      2.00000
      2       1.9981      2.00000
      3       2.5163      2.00000
      4       3.9133      2.00000
      5       7.1075      0.00000
      6       8.7631      0.00000
      7      10.3333      0.00000
      8      11.8779      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.3661      2.00000
      2      -0.1562      2.00000
      3       3.4154      2.00000
      4       5.5296      2.00000
      5       7.4018      0.00000
      6       9.0097      0.00000
      7       9.9756      0.00000
      8      11.5019      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.2275      2.00000
      2      -0.7352      2.00000
      3       3.6866      2.00000
      4       6.2741      0.00000
      5       7.6564      0.00000
      6       8.0854      0.00000
      7      10.7537      0.00000
      8      11.1658      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.5342      2.00000
      2       1.3821      2.00000
      3       1.8662      2.00000
      4       6.0217      0.00045
      5       6.9037      0.00000
      6       8.0838      0.00000
      7      10.3059      0.00000
      8      11.2698      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5541      2.00000
      2       1.4777      2.00000
      3       1.9478      2.00000
      4       5.7512      1.99997
      5       6.9668      0.00000
      6       8.0262      0.00000
      7      10.1434      0.00000
      8      11.3498      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.5464      2.00000
      2       1.3082      2.00000
      3       2.0743      2.00000
      4       5.7697      1.99970
      5       7.1629      0.00000
      6       7.9556      0.00000
      7      10.0127      0.00000
      8      11.4312      0.00000

 k-point    12 :       0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.2425      2.00000
      2      -0.6783      2.00000
      3       3.6577      2.00000
      4       6.4652      0.00000
      5       7.3805      0.00000
      6       7.8944      0.00000
      7      10.7520      0.00000
      8      11.3841      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.5259      2.00000
      2       1.1939      2.00000
      3       2.0189      2.00000
      4       6.0044      0.00252
      5       7.1152      0.00000
      6       8.0238      0.00000
      7      10.1817      0.00000
      8      11.3679      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.6148      2.00000
      2       1.8622      2.00000
      3       2.5051      2.00000
      4       4.0320      2.00000
      5       7.1085      0.00000
      6       8.9063      0.00000
      7      10.5106      0.00000
      8      11.5215      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.3758      2.00000
      2      -0.1333      2.00000
      3       3.5608      2.00000
      4       5.2609      2.00000
      5       7.5155      0.00000
      6       8.9857      0.00000
      7       9.9888      0.00000
      8      11.4337      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3977      2.00000
      2      -0.0217      2.00000
      3       3.5203      2.00000
      4       5.3100      2.00000
      5       7.1661      0.00000
      6       8.7938      0.00000
      7      10.1942      0.00000
      8      11.7761      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.8961      2.00000
      2      -2.4765      2.00000
      3       3.4645      2.00000
      4       5.0009      2.00000
      5       6.7069      0.00000
      6       8.1061      0.00000
      7      11.4772      0.00000
      8      12.6472      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.8821      2.00000
      2       0.1416      2.00000
      3       2.1146      2.00000
      4       4.1963      2.00000
      5       6.3077      0.00000
      6       8.6820      0.00000
      7      10.2170      0.00000
      8      12.6678      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7035      2.00000
      2      -2.7458      2.00000
      3       3.5201      2.00000
      4       4.8518      2.00000
      5       7.0334      0.00000
      6       8.3061      0.00000
      7      11.3807      0.00000
      8      12.4000      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8908      2.00000
      2      -2.4541      2.00000
      3       3.0763      2.00000
      4       4.9170      2.00000
      5       7.8721      0.00000
      6       8.6478      0.00000
      7      10.0654      0.00000
      8      11.3632      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.8072      2.00000
      2      -0.0218      2.00000
      3       1.5711      2.00000
      4       5.2877      2.00000
      5       6.9141      0.00000
      6       7.6732      0.00000
      7      10.0321      0.00000
      8      12.4285      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8542      2.00000
      2       0.1698      2.00000
      3       1.5756      2.00000
      4       5.1046      2.00000
      5       6.8687      0.00000
      6       7.6695      0.00000
      7       9.8785      0.00000
      8      12.3938      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.8543      2.00000
      2       0.1899      2.00000
      3       1.5395      2.00000
      4       5.0462      2.00000
      5       7.1595      0.00000
      6       7.5939      0.00000
      7       9.6479      0.00000
      8      12.4067      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -4.0326      2.00000
      2      -2.2251      2.00000
      3       2.9988      2.00000
      4       5.0001      2.00000
      5       7.6286      0.00000
      6       8.4196      0.00000
      7      10.0419      0.00000
      8      11.6266      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.8082      2.00000
      2       0.0004      2.00000
      3       1.5379      2.00000
      4       5.2131      2.00000
      5       7.2082      0.00000
      6       7.5969      0.00000
      7       9.8070      0.00000
      8      12.4409      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.8360      2.00000
      2      -0.0477      2.00000
      3       2.0956      2.00000
      4       4.3678      2.00000
      5       6.2989      0.00000
      6       8.7759      0.00000
      7      10.3905      0.00000
      8      12.7418      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6957      2.00000
      2      -2.7586      2.00000
      3       3.6186      2.00000
      4       4.7120      2.00000
      5       7.1114      0.00000
      6       8.2266      0.00000
      7      11.4362      0.00000
      8      12.4504      0.00000

 k-point    28 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8945      2.00000
      2      -2.4818      2.00000
      3       3.5640      2.00000
      4       4.8401      2.00000
      5       6.7708      0.00000
      6       8.0752      0.00000
      7      11.5111      0.00000
      8      12.6748      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.8468      2.00000
      2       0.6751      2.00000
      3       4.6430      2.00000
      4       5.6913      2.00000
      5       7.0691      0.00000
      6       8.1865      0.00000
      7      10.4040      0.00000
      8      10.4295      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.9610      2.00000
      2       2.2578      2.00000
      3       2.9832      2.00000
      4       5.1044      2.00000
      5       6.4609      0.00000
      6       9.3087      0.00000
      7      10.6506      0.00000
      8      11.2365      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.8406      2.00000
      2       0.6299      2.00000
      3       4.6384      2.00000
      4       5.7030      2.00000
      5       7.1646      0.00000
      6       8.2697      0.00000
      7      10.3606      0.00000
      8      10.4473      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9046      2.00000
      2       1.2954      2.00000
      3       3.9673      2.00000
      4       4.9175      2.00000
      5       7.0386      0.00000
      6       9.6384      0.00000
      7      10.2652      0.00000
      8      10.8963      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.9549      2.00000
      2       1.8696      2.00000
      3       3.2743      2.00000
      4       5.4565      2.00000
      5       7.3036      0.00000
      6       8.2779      0.00000
      7       9.7240      0.00000
      8      10.7418      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9618      2.00000
      2       1.9026      2.00000
      3       3.3803      2.00000
      4       5.3279      2.00000
      5       7.1994      0.00000
      6       8.2701      0.00000
      7       9.8160      0.00000
      8      10.5765      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.9639      2.00000
      2       1.9490      2.00000
      3       3.3554      2.00000
      4       5.2425      2.00000
      5       7.3155      0.00000
      6       8.3049      0.00000
      7       9.7473      0.00000
      8      10.3806      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.9136      2.00000
      2       1.4107      2.00000
      3       3.8537      2.00000
      4       4.9479      2.00000
      5       6.9054      0.00000
      6       9.7063      0.00000
      7      10.0548      0.00000
      8      10.8261      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.9579      2.00000
      2       1.9381      2.00000
      3       3.2283      2.00000
      4       5.3745      2.00000
      5       7.3526      0.00000
      6       8.3421      0.00000
      7       9.6844      0.00000
      8      10.5621      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.9518      2.00000
      2       2.2426      2.00000
      3       2.8130      2.00000
      4       5.3435      2.00000
      5       6.4094      0.00000
      6       9.4264      0.00000
      7      10.7775      0.00000
      8      11.3628      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.8372      2.00000
      2       0.6158      2.00000
      3       4.5286      2.00000
      4       5.9212      0.50451
      5       7.0489      0.00000
      6       8.2961      0.00000
      7      10.3379      0.00000
      8      10.5594      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8444      2.00000
      2       0.6679      2.00000
      3       4.5436      2.00000
      4       5.8870      1.23648
      5       6.9242      0.00000
      6       8.2183      0.00000
      7      10.4050      0.00000
      8      10.5725      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.0402      2.00000
      2       0.3026      2.00000
      3       2.4499      2.00000
      4       4.2494      2.00000
      5       6.6529      0.00000
      6       7.6741      0.00000
      7      10.2562      0.00000
      8      12.1182      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0335      2.00000
      2       0.2458      2.00000
      3       2.4888      2.00000
      4       4.3540      2.00000
      5       6.3742      0.00000
      6       7.9164      0.00000
      7      10.1681      0.00000
      8      12.3475      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -5.0986      2.00000
      2       1.2101      2.00000
      3       1.7760      2.00000
      4       3.7469      2.00000
      5       5.5150      2.00000
      6       9.3670      0.00000
      7      11.8383      0.00000
      8      12.1621      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8158      2.00000
      2      -0.7909      2.00000
      3       3.6292      2.00000
      4       4.4315      2.00000
      5       6.0799      0.00000
      6       7.5044      0.00000
      7      11.7587      0.00000
      8      12.3888      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0354      2.00000
      2       0.6318      2.00000
      3       1.9346      2.00000
      4       3.9595      2.00000
      5       6.3108      0.00000
      6       8.7622      0.00000
      7      11.4337      0.00000
      8      11.5646      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.8199      2.00000
      2      -0.7797      2.00000
      3       3.6278      2.00000
      4       4.4057      2.00000
      5       6.1249      0.00000
      6       7.5262      0.00000
      7      11.5610      0.00000
      8      12.4153      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.8079      2.00000
      2      -0.8201      2.00000
      3       3.6694      2.00000
      4       4.3267      2.00000
      5       6.3283      0.00000
      6       7.4021      0.00000
      7      11.6722      0.00000
      8      12.4870      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.7993      2.00000
      2      -0.8466      2.00000
      3       3.6358      2.00000
      4       4.4161      2.00000
      5       6.2789      0.00000
      6       7.3956      0.00000
      7      11.8185      0.00000
      8      12.4645      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -5.0189      2.00000
      2       0.4434      2.00000
      3       2.1237      2.00000
      4       3.9443      2.00000
      5       6.3444      0.00000
      6       8.7513      0.00000
      7      11.5585      0.00000
      8      11.7001      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.0467      2.00000
      2       0.2910      2.00000
      3       2.5935      2.00000
      4       4.1691      2.00000
      5       6.3699      0.00000
      6       7.9474      0.00000
      7      10.1813      0.00000
      8      12.2058      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.1143      2.00000
      2       1.3567      2.00000
      3       1.7917      2.00000
      4       3.5479      2.00000
      5       5.5527      2.00000
      6       9.4494      0.00000
      7      11.5972      0.00000
      8      12.0122      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0499      2.00000
      2       0.3209      2.00000
      3       2.5732      2.00000
      4       4.0813      2.00000
      5       6.6589      0.00000
      6       7.7216      0.00000
      7      10.2301      0.00000
      8      11.9661      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2376      2.00000
      2      -2.3518      2.00000
      3       2.4796      2.00000
      4       2.7626      2.00000
      5       7.1065      0.00000
      6       8.6727      0.00000
      7      11.2800      0.00000
      8      12.8817      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.0033      2.00000
      2      -0.7113      2.00000
      3       1.4116      2.00000
      4       2.7194      2.00000
      5       7.4336      0.00000
      6       8.8032      0.00000
      7      10.0300      0.00000
      8      13.5503      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.6204      2.00000
      2      -1.5141      2.00000
      3       1.1172      2.00000
      4       3.3659      2.00000
      5       7.9488      0.00000
      6       9.1387      0.00000
      7      10.4047      0.00000
      8      11.7216      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.0017      2.00000
      2      -2.5859      2.00000
      3       1.8147      2.00000
      4       3.3885      2.00000
      5       7.2393      0.00000
      6       9.1114      0.00000
      7      11.1540      0.00000
      8      11.8855      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1400      2.00000
      2      -0.0114      2.00000
      3       1.1155      2.00000
      4       2.3762      2.00000
      5       6.3302      0.00000
      6      10.3623      0.00000
      7      11.0477      0.00000
      8      12.4076      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.7244      2.00000
      2      -1.4639      2.00000
      3       1.4854      2.00000
      4       3.3750      2.00000
      5       7.1907      0.00000
      6       8.8342      0.00000
      7      10.9990      0.00000
      8      11.8011      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7259      2.00000
      2      -1.4653      2.00000
      3       1.4953      2.00000
      4       3.4009      2.00000
      5       6.9900      0.00000
      6       9.0227      0.00000
      7      11.1419      0.00000
      8      11.6728      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.1493      2.00000
      2      -2.4075      2.00000
      3       1.7824      2.00000
      4       3.4329      2.00000
      5       7.0221      0.00000
      6       9.3115      0.00000
      7      11.0775      0.00000
      8      11.8833      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1322      2.00000
      2      -0.0586      2.00000
      3       1.1350      2.00000
      4       2.3942      2.00000
      5       6.3424      0.00000
      6      10.5419      0.00000
      7      10.9519      0.00000
      8      12.2998      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.9823      2.00000
      2      -0.7390      2.00000
      3       1.2883      2.00000
      4       2.8600      2.00000
      5       7.4291      0.00000
      6       8.8181      0.00000
      7      10.0545      0.00000
      8      14.8287      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6329      2.00000
      2      -1.5017      2.00000
      3       1.1621      2.00000
      4       3.3076      2.00000
      5       7.9926      0.00000
      6       9.1202      0.00000
      7      10.3493      0.00000
      8      11.7125      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.2375      2.00000
      2      -2.3473      2.00000
      3       2.3208      2.00000
      4       2.9207      2.00000
      5       7.1222      0.00000
      6       8.7278      0.00000
      7      11.1194      0.00000
      8      12.9269      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.0158      2.00000
      2      -2.5821      2.00000
      3       1.9338      2.00000
      4       3.2596      2.00000
      5       7.2572      0.00000
      6       9.0846      0.00000
      7      11.0849      0.00000
      8      11.9795      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.1638      2.00000
      2       0.0974      2.00000
      3       1.1443      2.00000
      4       2.2507      2.00000
      5       6.3349      0.00000
      6      10.5075      0.00000
      7      10.8157      0.00000
      8      12.4508      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.6783      2.00000
      2      -1.5254      2.00000
      3       1.3589      2.00000
      4       3.5548      2.00000
      5       7.1358      0.00000
      6       8.8690      0.00000
      7      11.1278      0.00000
      8      11.8192      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -3.6722      2.00000
      2      -1.5442      2.00000
      3       1.3757      2.00000
      4       3.5878      2.00000
      5       6.9455      0.00000
      6       9.0771      0.00000
      7      11.2326      0.00000
      8      11.6726      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1948      2.00000
      2      -2.3619      2.00000
      3       1.8982      2.00000
      4       3.2912      2.00000
      5       7.0280      0.00000
      6       9.2678      0.00000
      7      11.0907      0.00000
      8      11.9078      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -4.1537      2.00000
      2       0.0284      2.00000
      3       1.1746      2.00000
      4       2.2789      2.00000
      5       6.3557      0.00000
      6      10.6118      0.00000
      7      10.7949      0.00000
      8      12.3801      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.6800      2.00000
      2      -1.3854      2.00000
      3       1.0920      2.00000
      4       3.3165      2.00000
      5       7.9060      0.00000
      6       9.1430      0.00000
      7      10.3153      0.00000
      8      11.7197      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.0573      2.00000
      2      -2.5701      2.00000
      3       2.3355      2.00000
      4       2.9158      2.00000
      5       7.3212      0.00000
      6       8.6616      0.00000
      7      11.1682      0.00000
      8      12.7647      0.00000

 k-point    73 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.9878      2.00000
      2      -0.7354      2.00000
      3       1.3179      2.00000
      4       2.8596      2.00000
      5       7.2019      0.00000
      6       9.1033      0.00000
      7       9.9393      0.00000
      8      13.4795      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.6637      2.00000
      2      -1.4070      2.00000
      3       1.0494      2.00000
      4       3.3798      2.00000
      5       7.8855      0.00000
      6       9.1174      0.00000
      7      10.3928      0.00000
      8      11.7484      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -4.0164      2.00000
      2      -0.6771      2.00000
      3       1.4299      2.00000
      4       2.7042      2.00000
      5       7.1776      0.00000
      6       9.0745      0.00000
      7       9.9750      0.00000
      8      13.5744      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.0146      2.00000
      2      -2.6238      2.00000
      3       2.4929      2.00000
      4       2.7677      2.00000
      5       7.3131      0.00000
      6       8.6179      0.00000
      7      11.3080      0.00000
      8      12.7022      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.7583      2.00000
      2       0.0650      2.00000
      3       1.3629      2.00000
      4       4.7242      2.00000
      5       7.0556      0.00000
      6       9.1085      0.00000
      7       9.7099      0.00000
      8      10.8443      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.5314      2.00000
      2      -0.9503      2.00000
      3       2.2472      2.00000
      4       4.1123      2.00000
      5       7.9193      0.00000
      6       9.3364      0.00000
      7       9.9718      0.00000
      8      11.1633      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.1709      2.00000
      2      -1.8669      2.00000
      3       2.6236      2.00000
      4       4.8283      2.00000
      5       7.2709      0.00000
      6       8.9951      0.00000
      7      10.8467      0.00000
      8      11.4093      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.7941      2.00000
      2       0.3495      2.00000
      3       1.3448      2.00000
      4       4.0580      2.00000
      5       6.7454      0.00000
      6       9.1701      0.00000
      7      11.1467      0.00000
      8      12.2676      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9219      2.00000
      2       1.0961      2.00000
      3       1.5429      2.00000
      4       3.0250      2.00000
      5       7.3460      0.00000
      6       8.5877      0.00000
      7      10.2473      0.00000
      8      11.9908      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.3956      2.00000
      2      -1.4312      2.00000
      3       2.9859      2.00000
      4       4.0103      2.00000
      5       7.6155      0.00000
      6       8.4332      0.00000
      7      10.6945      0.00000
      8      12.0048      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4434      2.00000
      2      -1.3122      2.00000
      3       2.9717      2.00000
      4       4.0016      2.00000
      5       7.3953      0.00000
      6       8.2925      0.00000
      7      10.8331      0.00000
      8      12.1632      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.8070      2.00000
      2       0.4780      2.00000
      3       1.2603      2.00000
      4       4.0403      2.00000
      5       6.6788      0.00000
      6       9.0272      0.00000
      7      11.3465      0.00000
      8      12.4227      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.9225      2.00000
      2       0.9983      2.00000
      3       1.7023      2.00000
      4       2.9775      2.00000
      5       7.2538      0.00000
      6       8.5352      0.00000
      7      10.3988      0.00000
      8      12.1862      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.5151      2.00000
      2      -0.9739      2.00000
      3       2.1283      2.00000
      4       4.2881      2.00000
      5       7.8257      0.00000
      6       9.4155      0.00000
      7      10.0457      0.00000
      8      11.0722      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.1703      2.00000
      2      -1.8637      2.00000
      3       2.5746      2.00000
      4       4.9110      2.00000
      5       7.2188      0.00000
      6       9.1161      0.00000
      7      10.7949      0.00000
      8      11.2957      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.7252      2.00000
      2      -0.0206      2.00000
      3       1.2689      2.00000
      4       4.9616      2.00000
      5       6.9708      0.00000
      6       9.1060      0.00000
      7       9.8623      0.00000
      8      10.8607      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.8268      2.00000
      2       0.5111      2.00000
      3       1.3643      2.00000
      4       3.8735      2.00000
      5       6.7760      0.00000
      6       9.1203      0.00000
      7      11.1467      0.00000
      8      11.9782      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.9052      2.00000
      2       0.9549      2.00000
      3       1.5464      2.00000
      4       3.1438      2.00000
      5       7.3356      0.00000
      6       8.6626      0.00000
      7      10.2364      0.00000
      8      12.1031      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.3735      2.00000
      2      -1.4714      2.00000
      3       2.8451      2.00000
      4       4.2204      2.00000
      5       7.5217      0.00000
      6       8.4211      0.00000
      7      10.8805      0.00000
      8      11.9944      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4253      2.00000
      2      -1.3431      2.00000
      3       2.8193      2.00000
      4       4.2194      2.00000
      5       7.3082      0.00000
      6       8.2747      0.00000
      7      11.0043      0.00000
      8      12.1687      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.8397      2.00000
      2       0.6553      2.00000
      3       1.2769      2.00000
      4       3.8383      2.00000
      5       6.7018      0.00000
      6       8.9899      0.00000
      7      11.3428      0.00000
      8      12.9761      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.9036      2.00000
      2       0.8458      2.00000
      3       1.6993      2.00000
      4       3.1145      2.00000
      5       7.2752      0.00000
      6       8.5946      0.00000
      7      10.3521      0.00000
      8      12.3167      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.1310      2.00000
      2      -1.9421      2.00000
      3       2.6158      2.00000
      4       4.8310      2.00000
      5       7.4554      0.00000
      6       9.0667      0.00000
      7      10.7456      0.00000
      8      11.3530      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.7094      2.00000
      2      -0.1322      2.00000
      3       1.3463      2.00000
      4       5.0187      2.00000
      5       6.8985      0.00000
      6       9.3578      0.00000
      7       9.8097      0.00000
      8      10.7600      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.5584      2.00000
      2      -0.8205      2.00000
      3       2.0270      2.00000
      4       4.3246      2.00000
      5       7.5683      0.00000
      6       9.3892      0.00000
      7      10.0852      0.00000
      8      11.0805      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.1265      2.00000
      2      -1.9549      2.00000
      3       2.6620      2.00000
      4       4.7678      2.00000
      5       7.5136      0.00000
      6       8.9416      0.00000
      7      10.8206      0.00000
      8      11.4255      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.5746      2.00000
      2      -0.7984      2.00000
      3       2.1518      2.00000
      4       4.1391      2.00000
      5       7.6234      0.00000
      6       9.3764      0.00000
      7      10.0156      0.00000
      8      11.1371      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.7450      2.00000
      2      -0.0288      2.00000
      3       1.4220      2.00000
      4       4.7779      2.00000
      5       6.9866      0.00000
      6       9.3056      0.00000
      7       9.7123      0.00000
      8      10.7451      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.3630      2.00000
      2      -2.2756      2.00000
      3       2.7816      2.00000
      4       3.5648      2.00000
      5       5.8309      1.94085
      6       6.8487      0.00000
      7      13.2185      0.00000
      8      14.4812      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -3.3904      2.00000
      2      -2.2380      2.00000
      3       2.7420      2.00000
      4       3.6857      2.00000
      5       5.5614      2.00000
      6       7.0346      0.00000
      7      13.0503      0.00000
      8      14.4130      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -4.2136      2.00000
      2       0.0607      2.00000
      3       1.4500      2.00000
      4       2.7618      2.00000
      5       5.0140      2.00000
      6       8.6005      0.00000
      7      13.5384      0.00000
      8      13.7364      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7907      2.00000
      2      -1.5355      2.00000
      3       2.4138      2.00000
      4       3.5212      2.00000
      5       5.6986      2.00000
      6       7.1395      0.00000
      7      12.0456      0.00000
      8      14.0779      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0497      2.00000
      2      -0.4039      2.00000
      3       0.9788      2.00000
      4       3.4393      2.00000
      5       5.9475      0.15876
      6       7.7800      0.00000
      7      12.8290      0.00000
      8      13.3787      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7635      2.00000
      2      -1.5791      2.00000
      3       2.2841      2.00000
      4       3.7252      2.00000
      5       5.6657      2.00000
      6       7.1332      0.00000
      7      12.0444      0.00000
      8      14.1290      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.7737      2.00000
      2      -1.5527      2.00000
      3       2.2773      2.00000
      4       3.6159      2.00000
      5       5.9741      0.03063
      6       6.9037      0.00000
      7      12.1228      0.00000
      8      13.8848      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.7846      2.00000
      2      -1.5449      2.00000
      3       2.4201      2.00000
      4       3.4379      2.00000
      5       5.9983      0.00442
      6       6.9248      0.00000
      7      12.0908      0.00000
      8      13.8096      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -4.0654      2.00000
      2      -0.2947      2.00000
      3       0.8780      2.00000
      4       3.4439      2.00000
      5       5.9423      0.20690
      6       7.7801      0.00000
      7      12.7272      0.00000
      8      13.3169      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.4006      2.00000
      2      -2.2278      2.00000
      3       2.8979      2.00000
      4       3.4936      2.00000
      5       5.5780      2.00000
      6       7.0262      0.00000
      7      13.1260      0.00000
      8      14.4235      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.2008      2.00000
      2      -0.0006      2.00000
      3       1.4472      2.00000
      4       2.8314      2.00000
      5       5.0002      2.00000
      6       8.5836      0.00000
      7      13.6544      0.00000
      8      13.8236      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.3374      2.00000
      2      -2.3163      2.00000
      3       2.9486      2.00000
      4       3.3987      2.00000
      5       5.8323      1.93543
      6       6.8578      0.00000
      7      13.2472      0.00000
      8      14.5661      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.2916      2.00000
      2       0.5094      2.00000
      3       2.3324      2.00000
      4       6.2720      0.00000
      5       6.5371      0.00000
      6       7.1809      0.00000
      7      10.0123      0.00000
      8      12.1188      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8065      2.00000
      2      -1.4739      2.00000
      3       4.2223      2.00000
      4       5.8728      1.51818
      5       6.6389      0.00000
      6       7.5149      0.00000
      7      11.2275      0.00000
      8      12.1973      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.7518      2.00000
      2      -1.6092      2.00000
      3       4.2484      2.00000
      4       5.6709      2.00000
      5       6.9236      0.00000
      6       7.8678      0.00000
      7      11.1060      0.00000
      8      12.1834      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -5.3252      2.00000
      2       0.6749      2.00000
      3       2.3549      2.00000
      4       6.1667      0.00000
      5       6.4892      0.00000
      6       7.0301      0.00000
      7       9.8241      0.00000
      8      12.2221      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.2745      2.00000
      2      -0.4925      2.00000
      3       0.8465      2.00000
      4       4.6291      2.00000
      5       6.4224      0.00000
      6       9.3695      0.00000
      7      10.8169      0.00000
      8      11.9511      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5558      2.00000
      2       0.4423      2.00000
      3       1.9178      2.00000
      4       2.2702      2.00000
      5       5.8852      1.27508
      6      10.8726      0.00000
      7      11.5520      0.00000
      8      13.2653      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -4.2560      2.00000
      2      -0.5621      2.00000
      3       0.8686      2.00000
      4       4.5346      2.00000
      5       6.7648      0.00000
      6       9.2770      0.00000
      7      10.6504      0.00000
      8      11.9041      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -3.3246      2.00000
      2      -2.5370      2.00000
      3       1.6275      2.00000
      4       4.5073      2.00000
      5       8.6819      0.00000
      6       9.4435      0.00000
      7       9.6055      0.00000
      8      11.1763      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.7645      2.00000
      2      -1.9797      2.00000
      3       1.9676      2.00000
      4       4.4923      2.00000
      5       6.3202      0.00000
      6       9.8276      0.00000
      7      11.3035      0.00000
      8      12.3436      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7991      2.00000
      2      -1.9435      2.00000
      3       2.1215      2.00000
      4       4.2417      2.00000
      5       6.3771      0.00000
      6       9.8018      0.00000
      7      11.2855      0.00000
      8      12.4154      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.6882      2.00000
      2      -2.1310      2.00000
      3       2.1630      2.00000
      4       4.1555      2.00000
      5       6.7074      0.00000
      6       9.9411      0.00000
      7      11.0677      0.00000
      8      12.2906      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -3.0106      2.00000
      2      -2.9031      2.00000
      3       1.6803      2.00000
      4       4.4843      2.00000
      5       8.6889      0.00000
      6       9.6353      0.00000
      7       9.7957      0.00000
      8      10.8625      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.6520      2.00000
      2      -2.1671      2.00000
      3       2.0153      2.00000
      4       4.3761      2.00000
      5       6.6534      0.00000
      6      10.0240      0.00000
      7      11.0467      0.00000
      8      12.1993      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5791      2.00000
      2       0.6222      2.00000
      3       1.9052      2.00000
      4       2.1232      2.00000
      5       5.8893      1.18612
      6      10.8573      0.00000
      7      11.4127      0.00000
      8      13.4554      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -4.3034      2.00000
      2      -0.4564      2.00000
      3       0.9474      2.00000
      4       4.3341      2.00000
      5       6.7981      0.00000
      6       9.2719      0.00000
      7      10.5302      0.00000
      8      11.8514      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2      -0.3794      2.00000
      3       0.9278      2.00000
      4       4.3991      2.00000
      5       6.4580      0.00000
      6       9.3707      0.00000
      7      10.7155      0.00000
      8      11.9119      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  -0.844   0.430
  0.290  -0.145   0.136  -1.353   3.536  -0.041   0.430  -0.851
 -0.274   0.132  -0.534   0.008  -0.041   0.123  -0.003   0.012
  0.062  -0.027   0.008  -0.844   0.430  -0.003   0.214  -0.129
 -0.096   0.045  -0.041   0.430  -0.851   0.012  -0.129   0.217


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


    CHARGE:  cpu time    0.0156: real time    0.0221
    FORLOC:  cpu time    0.0000: real time    0.0009
    FORNL :  cpu time    0.2031: real time    0.2037
    STRESS:  cpu time    0.5938: real time    0.5850
    FORCOR:  cpu time    0.0156: real time    0.0123
    FORHAR:  cpu time    0.0000: real time    0.0031
    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     -64.26031   -93.09612   -64.96858     5.04980    -0.73468   -49.47641
  Hartree     5.84555     3.99662     5.80201     0.67314     0.02429    -5.79257
  E(xc)     -25.56256   -25.17173   -25.55263    -0.04280     0.01324     0.42652
  Local     -41.89598   -12.72695   -41.25747    -5.32133     0.11789    51.81723
  n-local    83.85538    75.49161    83.64974     1.03410    -0.26403   -10.40642
  augment   -12.21918   -11.83663   -12.21298    -0.04844    -0.00710     0.41813
  Kinetic    56.34739    59.31367    56.41802    -0.40734    -0.11473     5.58699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.40347    -0.73634     5.17129     0.93713    -0.96511    -7.42652
  in kB     211.73089   -28.85295   202.63304    36.72082   -37.81722  -291.00270
  external pressure =      128.50 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 0.243E+01   -.251E+01 -.587E+01 0.199E+01   -.384E-03 0.853E-04 0.540E-03
   -.483E+01 -.114E+02 0.321E+01   0.412E+01 0.107E+02 -.243E+01   0.251E+01 0.587E+01 -.199E+01   0.384E-03 -.853E-04 -.540E-03
 -----------------------------------------------------------------------------------------------
   0.278E-06 -.428E-07 0.128E-05   0.000E+00 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   0.325E-09 -.637E-10 -.464E-10


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.68672      4.45663      3.99111        -1.806762     -5.157244      1.216954
      2.32888      2.40662      2.70808         1.806762      5.157244     -1.216954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.48269555 eV

  energy  without entropy=       -8.48142855  energy(sigma->0) =       -8.48206205

 d Force = 0.5318910E+01[ 0.870E+00, 0.977E+01]  d Energy = 0.4508585E+01 0.810E+00
 d Force = 0.9997310E+01[ 0.173E+01, 0.183E+02]  d Ewald  = 0.9083708E+01 0.914E+00


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


    POTLOK:  cpu time    0.0625: real time    0.0699


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


 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    0.0042
    FEWALD:  cpu time    0.0000: real time    0.0001

 real space projection operators:
  total allocation   :        531.06 KBytes
  max/ min on nodes  :        133.44        132.31

    ORTHCH:  cpu time    0.0625: real time    0.0621
     LOOP+:  cpu time    5.7969: real time    5.7899


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


    POTLOK:  cpu time    0.0156: real time    0.0131
    SETDIJ:  cpu time    0.0625: real time    0.0635
     EDDAV:  cpu time    0.5781: real time    0.5757
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0229
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6719: real time    0.6770

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.2004547E+01  (-0.3251220E+01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4562600 magnetization 

 Broyden mixing:
  rms(total) = 0.18643E+00    rms(broyden)= 0.18641E+00
  rms(prec ) = 0.37327E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -14.68033087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06928728
  PAW double counting   =      1003.55331556     -968.67094187
  entropy T*S    EENTRO =        -0.00049061
  eigenvalues    EBANDS =         4.35868373
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48724245 eV

  energy without entropy =      -10.48675184  energy(sigma->0) =      -10.48699715


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




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


    POTLOK:  cpu time    0.0156: real time    0.0125
    SETDIJ:  cpu time    0.0625: real time    0.0644
    EDDIAG:  cpu time    0.0938: real time    0.0931
  RMM-DIIS:  cpu time    0.3438: real time    0.3427
    ORTHCH:  cpu time    0.0000: real time    0.0019
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0285
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5454

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5937056E-01  (-0.8067920E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4611216 magnetization 

 Broyden mixing:
  rms(total) = 0.97614E-01    rms(broyden)= 0.97610E-01
  rms(prec ) = 0.23094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2023
  1.2023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -14.79588657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07038523
  PAW double counting   =      1013.42798580     -978.50849712
  entropy T*S    EENTRO =        -0.00102110
  eigenvalues    EBANDS =         4.37938231
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.54661302 eV

  energy without entropy =      -10.54559192  energy(sigma->0) =      -10.54610247


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




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


    POTLOK:  cpu time    0.0156: real time    0.0182
    SETDIJ:  cpu time    0.0625: real time    0.0594
    EDDIAG:  cpu time    0.0781: real time    0.0854
  RMM-DIIS:  cpu time    0.3594: real time    0.3634
    ORTHCH:  cpu time    0.0000: real time    0.0026
       DOS:  cpu time    0.0000: real time    0.0022
    CHARGE:  cpu time    0.0469: real time    0.0383
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5701

 eigenvalue-minimisations  :  2059
 total energy-change (2. order) : 0.9798955E-02  (-0.3543158E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4609482 magnetization 

 Broyden mixing:
  rms(total) = 0.33872E-01    rms(broyden)= 0.33871E-01
  rms(prec ) = 0.65887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  1.1188  2.3998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.01306611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06905971
  PAW double counting   =       933.78731604     -898.83488680
  entropy T*S    EENTRO =        -0.00060042
  eigenvalues    EBANDS =         4.57167404
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53681406 eV

  energy without entropy =      -10.53621364  energy(sigma->0) =      -10.53651385


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




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


    POTLOK:  cpu time    0.0156: real time    0.0173
    SETDIJ:  cpu time    0.0625: real time    0.0695
    EDDIAG:  cpu time    0.0938: real time    0.0953
  RMM-DIIS:  cpu time    0.3594: real time    0.3545
    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    0.0239
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5625: real time    0.5642

 eigenvalue-minimisations  :  2063
 total energy-change (2. order) :-0.9667346E-05  (-0.2272491E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4606850 magnetization 

 Broyden mixing:
  rms(total) = 0.12035E-01    rms(broyden)= 0.12035E-01
  rms(prec ) = 0.23033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
  1.0119  2.3866  2.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.09112180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06924184
  PAW double counting   =       897.99866754     -863.03423378
  entropy T*S    EENTRO =        -0.00059612
  eigenvalues    EBANDS =         4.63789337
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53682373 eV

  energy without entropy =      -10.53622761  energy(sigma->0) =      -10.53652567


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




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


    POTLOK:  cpu time    0.0156: real time    0.0137
    SETDIJ:  cpu time    0.0625: real time    0.0663
    EDDIAG:  cpu time    0.0938: real time    0.1028
  RMM-DIIS:  cpu time    0.3438: real time    0.3386
    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    0.0244
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5499

 eigenvalue-minimisations  :  2051
 total energy-change (2. order) : 0.1298672E-05  (-0.2560211E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605690 magnetization 

 Broyden mixing:
  rms(total) = 0.12854E-02    rms(broyden)= 0.12854E-02
  rms(prec ) = 0.26880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7639
  2.6701  1.0176  1.2670  2.1009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.12315742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06971012
  PAW double counting   =       881.26927364     -846.29979015
  entropy T*S    EENTRO =        -0.00059655
  eigenvalues    EBANDS =         4.66534929
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53682243 eV

  energy without entropy =      -10.53622588  energy(sigma->0) =      -10.53652416


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0138
    SETDIJ:  cpu time    0.0469: real time    0.0624
    EDDIAG:  cpu time    0.1406: real time    0.1309
  RMM-DIIS:  cpu time    0.3281: real time    0.3182
    ORTHCH:  cpu time    0.0000: real time    0.0016
       DOS:  cpu time    0.0000: real time    0.0013
    CHARGE:  cpu time    0.0156: real time    0.0225
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5469: real time    0.5512

 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.5469530E-05  (-0.1639796E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605532 magnetization 

 Broyden mixing:
  rms(total) = 0.68778E-03    rms(broyden)= 0.68776E-03
  rms(prec ) = 0.12526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9113
  2.8924  2.5734  2.0725  0.9971  1.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.12715566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06963971
  PAW double counting   =       880.24941465     -845.27935151
  entropy T*S    EENTRO =        -0.00059671
  eigenvalues    EBANDS =         4.66869214
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53682790 eV

  energy without entropy =      -10.53623119  energy(sigma->0) =      -10.53652955


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0140
    SETDIJ:  cpu time    0.0781: real time    0.0811
    EDDIAG:  cpu time    0.0938: real time    0.0986
  RMM-DIIS:  cpu time    0.3125: real time    0.3108
    ORTHCH:  cpu time    0.0156: real time    0.0024
       DOS:  cpu time    0.0000: real time    0.0014
    CHARGE:  cpu time    0.0156: real time    0.0235
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5323

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.1693235E-05  (-0.3116909E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605531 magnetization 

 Broyden mixing:
  rms(total) = 0.11632E-03    rms(broyden)= 0.11631E-03
  rms(prec ) = 0.31123E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7427
  2.7805  2.4336  1.9757  0.9830  1.0300  1.2533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.12811253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06944704
  PAW double counting   =       881.24334055     -846.27324301
  entropy T*S    EENTRO =        -0.00059680
  eigenvalues    EBANDS =         4.66942034
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53682959 eV

  energy without entropy =      -10.53623279  energy(sigma->0) =      -10.53653119


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0156: real time    0.0130
    SETDIJ:  cpu time    0.0625: real time    0.0617
    EDDIAG:  cpu time    0.0938: real time    0.0966
  RMM-DIIS:  cpu time    0.2812: real time    0.2711
    ORTHCH:  cpu time    0.0000: real time    0.0023
       DOS:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4531: real time    0.4459

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.2650381E-07  (-0.2403310E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4605531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.40105734
  -Hartree energ DENC   =       -15.12868100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06941585
  PAW double counting   =       881.00740076     -846.03727947
  entropy T*S    EENTRO =        -0.00059682
  eigenvalues    EBANDS =         4.66993393
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.53682957 eV

  energy without entropy =      -10.53623275  energy(sigma->0) =      -10.53653116


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5552       2 -83.5552



 E-fermi :   6.1758     XC(G=0):  -9.3437     alpha+bet :-11.7317


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0628      2.00000
      2       4.0207      2.00000
      3       4.4702      2.00000
      4       6.1835      0.82770
      5       7.7358      0.00000
      6       8.2217      0.00000
      7       9.1004      0.00000
      8      10.1281      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0545      2.00000
      2       3.4919      2.00000
      3       5.0169      2.00000
      4       6.1981      0.52758
      5       7.9964      0.00000
      6       8.2911      0.00000
      7       8.8963      0.00000
      8      10.0342      0.00000

 k-point     3 :       0.0000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -6.0539      2.00000
      2       3.4675      2.00000
      3       5.0459      2.00000
      4       6.1920      0.64657
      5       8.0192      0.00000
      6       8.3141      0.00000
      7       8.8672      0.00000
      8      10.0230      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.0717      2.00000
      2       4.4979      2.00000
      3       4.5867      2.00000
      4       5.3844      2.00000
      5       7.6883      0.00000
      6       8.3275      0.00000
      7       8.9555      0.00000
      8      10.3104      0.00000

 k-point     5 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.0041      2.00000
      2       0.6843      2.00000
      3       3.2659      2.00000
      4       5.2679      2.00000
      5       8.1137      0.00000
      6       9.1035      0.00000
      7       9.9314      0.00000
      8      11.5352      0.00000

 k-point     6 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -5.1326      2.00000
      2       1.6650      2.00000
      3       3.2663      2.00000
      4       4.1428      2.00000
      5       7.9136      0.00000
      6       8.9740      0.00000
      7       9.5394      0.00000
      8      12.0143      0.00000

 k-point     7 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.9994      2.00000
      2       0.6525      2.00000
      3       3.2856      2.00000
      4       5.2757      2.00000
      5       8.1430      0.00000
      6       9.1233      0.00000
      7       9.9191      0.00000
      8      11.5134      0.00000

 k-point     8 :       0.1250    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.9690      2.00000
      2       0.4794      2.00000
      3       3.2889      2.00000
      4       5.5502      2.00000
      5       8.3300      0.00000
      6       8.7816      0.00000
      7      10.0040      0.00000
      8      11.6397      0.00000

 k-point     9 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0432      2.00000
      2       0.9989      2.00000
      3       2.9623      2.00000
      4       5.3651      2.00000
      5       8.0081      0.00000
      6       8.7264      0.00000
      7       9.9027      0.00000
      8      11.6844      0.00000

 k-point    10 :       0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1101      2.00000
      2       1.5143      2.00000
      3       2.9422      2.00000
      4       4.7447      2.00000
      5       8.0042      0.00000
      6       8.8040      0.00000
      7       9.4445      0.00000
      8      11.9204      0.00000

 k-point    11 :       0.0000    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.1085      2.00000
      2       1.4991      2.00000
      3       2.9384      2.00000
      4       4.7707      2.00000
      5       8.0169      0.00000
      6       8.7973      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      -4.9719      2.00000
      2       0.4972      2.00000
      3       3.2724      2.00000
      4       5.5598      2.00000
      5       8.3156      0.00000
      6       8.7514      0.00000
      7      10.0042      0.00000
      8      11.6600      0.00000

 k-point    13 :      -0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -5.0413      2.00000
      2       0.9838      2.00000
      3       2.9665      2.00000
      4       5.3821      2.00000
      5       8.0239      0.00000
      6       8.7105      0.00000
      7       9.8963      0.00000
      8      11.6971      0.00000

 k-point    14 :       0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.0939      2.00000
      2       1.2563      2.00000
      3       3.6753      2.00000
      4       4.0837      2.00000
      5       7.9663      0.00000
      6       9.0791      0.00000
      7       9.9755      0.00000
      8      11.7350      0.00000

 k-point    15 :       0.0000    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.0281      2.00000
      2       0.7702      2.00000
      3       3.6509      2.00000
      4       4.6199      2.00000
      5       8.2109      0.00000
      6       9.2938      0.00000
      7       9.8679      0.00000
      8      11.5335      0.00000

 k-point    16 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0326      2.00000
      2       0.8003      2.00000
      3       3.6392      2.00000
      4       4.6039      2.00000
      5       8.1813      0.00000
      6       9.2674      0.00000
      7       9.8921      0.00000
      8      11.5644      0.00000

 k-point    17 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.7267      2.00000
      2      -1.5160      2.00000
      3       3.2551      2.00000
      4       4.4727      2.00000
      5       7.7387      0.00000
      6       8.9129      0.00000
      7      10.2298      0.00000
      8      12.7440      0.00000

 k-point    18 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2041      2.00000
      2      -0.3324      2.00000
      3       3.3951      2.00000
      4       3.5496      2.00000
      5       7.3600      0.00000
      6       8.7543      0.00000
      7       9.7222      0.00000
      8      13.0529      0.00000

 k-point    19 :       0.1250    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.7046      2.00000
      2      -1.5586      2.00000
      3       3.2724      2.00000
      4       4.4684      2.00000
      5       7.7682      0.00000
      6       8.9426      0.00000
      7      10.2187      0.00000
      8      12.7187      0.00000

 k-point    20 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7198      2.00000
      2      -1.5157      2.00000
      3       3.1050      2.00000
      4       4.5855      2.00000
      5       7.9926      0.00000
      6       9.1459      0.00000
      7       9.7186      0.00000
      8      12.4914      0.00000

 k-point    21 :      -0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.9938      2.00000
      2      -0.9005      2.00000
      3       2.8563      2.00000
      4       4.5612      2.00000
      5       7.6698      0.00000
      6       8.6993      0.00000
      7       9.8547      0.00000
      8      12.7794      0.00000

 k-point    22 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2014      2.00000
      2      -0.3145      2.00000
      3       2.8938      2.00000
      4       4.0786      2.00000
      5       7.5368      0.00000
      6       8.7368      0.00000
      7       9.4299      0.00000
      8      12.8871      0.00000

 k-point    23 :       0.0000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -4.2014      2.00000
      2      -0.3126      2.00000
      3       2.8768      2.00000
      4       4.0945      2.00000
      5       7.5528      0.00000
      6       8.7538      0.00000
      7       9.3884      0.00000
      8      12.8789      0.00000

 k-point    24 :       0.5000    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -3.7421      2.00000
      2      -1.4710      2.00000
      3       3.0785      2.00000
      4       4.5952      2.00000
      5       7.9805      0.00000
      6       9.1206      0.00000
      7       9.7006      0.00000
      8      12.5061      0.00000

 k-point    25 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.9943      2.00000
      2      -0.8979      2.00000
      3       2.8462      2.00000
      4       4.5673      2.00000
      5       7.6882      0.00000
      6       8.7085      0.00000
      7       9.8204      0.00000
      8      12.7691      0.00000

 k-point    26 :       0.5000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.9933      2.00000
      2      -0.9404      2.00000
      3       3.4537      2.00000
      4       3.9092      2.00000
      5       7.3677      0.00000
      6       8.8062      0.00000
      7      10.2847      0.00000
      8      13.3456      0.00000

 k-point    27 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.6977      2.00000
      2      -1.5853      2.00000
      3       3.6612      2.00000
      4       4.0574      2.00000
      5       7.6573      0.00000
      6       8.9236      0.00000
      7      10.4341      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      -1.5415      2.00000
      3       3.6369      2.00000
      4       4.0656      2.00000
      5       7.6289      0.00000
      6       8.9051      0.00000
      7      10.4364      0.00000
      8      13.0721      0.00000

 k-point    29 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.5201      2.00000
      2       1.9522      2.00000
      3       4.1989      2.00000
      4       4.9631      2.00000
      5       7.6946      0.00000
      6       9.0918      0.00000
      7      10.0227      0.00000
      8      10.5717      0.00000

 k-point    30 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.5637      2.00000
      2       2.8175      2.00000
      3       3.7545      2.00000
      4       4.3960      2.00000
      5       7.4751      0.00000
      6       9.1252      0.00000
      7      10.0651      0.00000
      8      10.5412      0.00000

 k-point    31 :       0.1250    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -5.5189      2.00000
      2       1.9353      2.00000
      3       4.2183      2.00000
      4       4.9570      2.00000
      5       7.7064      0.00000
      6       9.1001      0.00000
      7      10.0286      0.00000
      8      10.5674      0.00000

 k-point    32 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5306      2.00000
      2       2.1631      2.00000
      3       3.9897      2.00000
      4       4.8319      2.00000
      5       7.7482      0.00000
      6       9.3868      0.00000
      7       9.8886      0.00000
      8      10.4153      0.00000

 k-point    33 :      -0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5476      2.00000
      2       2.4687      2.00000
      3       3.7108      2.00000
      4       4.8613      2.00000
      5       7.6605      0.00000
      6       9.1809      0.00000
      7       9.8292      0.00000
      8      10.4006      0.00000

 k-point    34 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5681      2.00000
      2       2.8974      2.00000
      3       3.7529      2.00000
      4       4.3254      2.00000
      5       7.5942      0.00000
      6       9.1990      0.00000
      7       9.8093      0.00000
      8      10.2703      0.00000

 k-point    35 :       0.0000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -5.5685      2.00000
      2       2.9182      2.00000
      3       3.7276      2.00000
      4       4.3277      2.00000
      5       7.6023      0.00000
      6       9.2197      0.00000
      7       9.7799      0.00000
      8      10.2517      0.00000

 k-point    36 :      -0.2500    0.0000   -0.1250
  band No.  band energies     occupation 
      1      -5.5325      2.00000
      2       2.2004      2.00000
      3       3.9472      2.00000
      4       4.8345      2.00000
      5       7.7408      0.00000
      6       9.4008      0.00000
      7       9.8651      0.00000
      8      10.4030      0.00000

 k-point    37 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.5483      2.00000
      2       2.4919      2.00000
      3       3.6861      2.00000
      4       4.8561      2.00000
      5       7.6655      0.00000
      6       9.1994      0.00000
      7       9.8165      0.00000
      8      10.3831      0.00000

 k-point    38 :      -0.2500   -0.1250   -0.2500
  band No.  band energies     occupation 
      1      -5.5347      2.00000
      2       2.2828      2.00000
      3       3.7096      2.00000
      4       5.1192      2.00000
      5       7.4145      0.00000
      6       9.0276      0.00000
      7      10.4227      0.00000
      8      10.7332      0.00000

 k-point    39 :       0.0000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.5100      2.00000
      2       1.8441      2.00000
      3       4.1073      2.00000
      4       5.2556      2.00000
      5       7.5682      0.00000
      6       8.9735      0.00000
      7      10.3742      0.00000
      8      10.6368      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5115      2.00000
      2       1.8654      2.00000
      3       4.0885      2.00000
      4       5.2510      2.00000
      5       7.5552      0.00000
      6       8.9710      0.00000
      7      10.3744      0.00000
      8      10.6455      0.00000

 k-point    41 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.5397      2.00000
      2       0.7562      2.00000
      3       2.5878      2.00000
      4       3.7739      2.00000
      5       7.0008      0.00000
      6       8.3562      0.00000
      7      11.1556      0.00000
      8      11.9181      0.00000

 k-point    42 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5379      2.00000
      2       0.7362      2.00000
      3       2.6150      2.00000
      4       3.7722      2.00000
      5       6.9819      0.00000
      6       8.3683      0.00000
      7      11.1504      0.00000
      8      11.9429      0.00000

 k-point    43 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.5206      2.00000
      2       0.5897      2.00000
      3       2.9702      2.00000
      4       3.5745      2.00000
      5       6.5372      0.00000
      6       8.7403      0.00000
      7      11.6633      0.00000
      8      12.1519      0.00000

 k-point    44 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4636      2.00000
      2       0.2286      2.00000
      3       3.2631      2.00000
      4       3.6753      2.00000
      5       6.7437      0.00000
      6       8.3977      0.00000
      7      11.7380      0.00000
      8      12.3067      0.00000

 k-point    45 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.5184      2.00000
      2       0.6578      2.00000
      3       2.5717      2.00000
      4       3.8146      2.00000
      5       7.0994      0.00000
      6       8.3300      0.00000
      7      11.4765      0.00000
      8      11.8497      0.00000

 k-point    46 :       0.1250   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.4818      2.00000
      2       0.3404      2.00000
      3       3.0293      2.00000
      4       3.7676      2.00000
      5       6.9307      0.00000
      6       8.3190      0.00000
      7      11.4390      0.00000
      8      12.2046      0.00000

 k-point    47 :       0.2500    0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.4797      2.00000
      2       0.3298      2.00000
      3       3.0358      2.00000
      4       3.7664      2.00000
      5       6.9464      0.00000
      6       8.3063      0.00000
      7      11.4619      0.00000
      8      12.2024      0.00000

 k-point    48 :       0.0000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.4601      2.00000
      2       0.2099      2.00000
      3       3.2785      2.00000
      4       3.6773      2.00000
      5       6.7619      0.00000
      6       8.3766      0.00000
      7      11.7524      0.00000
      8      12.3105      0.00000

 k-point    49 :      -0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.5145      2.00000
      2       0.6256      2.00000
      3       2.6060      2.00000
      4       3.8124      2.00000
      5       7.0969      0.00000
      6       8.3282      0.00000
      7      11.4939      0.00000
      8      11.8727      0.00000

 k-point    50 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.5776      2.00000
      2       0.9917      2.00000
      3       2.7391      2.00000
      4       3.3743      2.00000
      5       6.8684      0.00000
      6       8.5505      0.00000
      7      11.1887      0.00000
      8      11.6186      0.00000

 k-point    51 :      -0.2500    0.1250   -0.2500
  band No.  band energies     occupation 
      1      -4.5776      2.00000
      2       0.9980      2.00000
      3       2.9975      2.00000
      4       3.0944      2.00000
      5       6.6054      0.00000
      6       8.8554      0.00000
      7      11.4059      0.00000
      8      11.7094      0.00000

 k-point    52 :       0.0000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.5782      2.00000
      2       0.9996      2.00000
      3       2.7179      2.00000
      4       3.3859      2.00000
      5       6.8910      0.00000
      6       8.5285      0.00000
      7      11.1929      0.00000
      8      11.5929      0.00000

 k-point    53 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7914      2.00000
      2      -1.5905      2.00000
      3       2.0339      2.00000
      4       2.5397      2.00000
      5       7.7520      0.00000
      6       9.8133      0.00000
      7      11.0307      0.00000
      8      12.9324      0.00000

 k-point    54 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.2008      2.00000
      2      -0.7469      2.00000
      3       1.5878      2.00000
      4       2.5061      2.00000
      5       7.8552      0.00000
      6       9.6750      0.00000
      7      10.6216      0.00000
      8      13.2976      0.00000

 k-point    55 :       0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -2.7385      2.00000
      2      -1.5630      2.00000
      3       1.3367      2.00000
      4       3.1458      2.00000
      5       8.3484      0.00000
      6       9.3631      0.00000
      7      10.9391      0.00000
      8      12.7260      0.00000

 k-point    56 :       0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -2.6061      2.00000
      2      -1.7897      2.00000
      3       1.5103      2.00000
      4       3.1076      2.00000
      5       7.9642      0.00000
      6       9.7065      0.00000
      7      11.2044      0.00000
      8      12.5356      0.00000

 k-point    57 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.0802      2.00000
      2      -1.0544      2.00000
      3       1.8717      2.00000
      4       2.4298      2.00000
      5       7.4721      0.00000
      6      10.2287      0.00000
      7      10.9681      0.00000
      8      12.8163      0.00000

 k-point    58 :       0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -3.1257      2.00000
      2      -0.9225      2.00000
      3       1.5325      2.00000
      4       2.6999      2.00000
      5       7.8096      0.00000
      6       9.6773      0.00000
      7      10.9101      0.00000
      8      13.0871      0.00000

 k-point    59 :       0.2500    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.1264      2.00000
      2      -0.9225      2.00000
      3       1.5400      2.00000
      4       2.6943      2.00000
      5       7.7812      0.00000
      6       9.7117      0.00000
      7      10.9269      0.00000
      8      13.0484      0.00000

 k-point    60 :       0.2500   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -2.6282      2.00000
      2      -1.7603      2.00000
      3       1.5069      2.00000
      4       3.1069      2.00000
      5       7.9347      0.00000
      6       9.7312      0.00000
      7      11.2133      0.00000
      8      12.5263      0.00000

 k-point    61 :       0.5000   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.0770      2.00000
      2      -1.0599      2.00000
      3       1.8579      2.00000
      4       2.4466      2.00000
      5       7.4719      0.00000
      6      10.2347      0.00000
      7      10.9815      0.00000
      8      12.7896      0.00000

 k-point    62 :       0.5000   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.0598      2.00000
      2      -1.0392      2.00000
      3       1.4801      2.00000
      4       2.7747      2.00000
      5       8.0783      0.00000
      6       9.5832      0.00000
      7      10.4938      0.00000
      8      14.5059      0.00000

 k-point    63 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1      -2.8350      2.00000
      2      -1.4336      2.00000
      3       1.4426      2.00000
      4       2.9755      2.00000
      5       8.4360      0.00000
      6       9.3258      0.00000
      7      10.6726      0.00000
      8      12.7603      0.00000

 k-point    64 :      -0.2500    0.3750    0.2500
  band No.  band energies     occupation 
      1      -2.8146      2.00000
      2      -1.5278      2.00000
      3       1.7615      2.00000
      4       2.7635      2.00000
      5       7.9999      0.00000
      6       9.6938      0.00000
      7      10.6702      0.00000
      8      13.0131      0.00000

 k-point    65 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -2.6993      2.00000
      2      -1.7084      2.00000
      3       1.8382      2.00000
      4       2.7694      2.00000
      5       7.7704      0.00000
      6       9.8664      0.00000
      7      11.2165      0.00000
      8      12.5569      0.00000

 k-point    66 :      -0.3750    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.2313      2.00000
      2      -0.6872      2.00000
      3       1.7475      2.00000
      4       2.3168      2.00000
      5       7.5027      0.00000
      6      10.1928      0.00000
      7      10.7615      0.00000
      8      13.0315      0.00000

 k-point    67 :       0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -2.8881      2.00000
      2      -1.3373      2.00000
      3       1.3394      2.00000
      4       3.1146      2.00000
      5       7.9563      0.00000
      6       9.5901      0.00000
      7      11.0984      0.00000
      8      12.8990      0.00000

 k-point    68 :       0.2500    0.5000   -0.3750
  band No.  band energies     occupation 
      1      -2.8847      2.00000
      2      -1.3459      2.00000
      3       1.3493      2.00000
      4       3.1128      2.00000
      5       7.9274      0.00000
      6       9.6216      0.00000
      7      11.1169      0.00000
      8      12.8525      0.00000

 k-point    69 :       0.5000   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7276      2.00000
      2      -1.6670      2.00000
      3       1.8292      2.00000
      4       2.7658      2.00000
      5       7.7442      0.00000
      6       9.8962      0.00000
      7      11.2170      0.00000
      8      12.5454      0.00000

 k-point    70 :       0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.2272      2.00000
      2      -0.6974      2.00000
      3       1.7376      2.00000
      4       2.3346      2.00000
      5       7.5018      0.00000
      6      10.1891      0.00000
      7      10.7855      0.00000
      8      13.0103      0.00000

 k-point    71 :       0.5000   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -2.8542      2.00000
      2      -1.3986      2.00000
      3       1.4258      2.00000
      4       2.9758      2.00000
      5       8.4394      0.00000
      6       9.3158      0.00000
      7      10.6630      0.00000
      8      12.7659      0.00000

 k-point    72 :      -0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -2.7921      2.00000
      2      -1.5621      2.00000
      3       1.7593      2.00000
      4       2.7764      2.00000
      5       8.0281      0.00000
      6       9.6671      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      -3.0606      2.00000
      2      -1.0418      2.00000
      3       1.4982      2.00000
      4       2.7619      2.00000
      5       8.0462      0.00000
      6       9.6230      0.00000
      7      10.4829      0.00000
      8      13.0790      0.00000

 k-point    74 :       0.3750   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -2.7584      2.00000
      2      -1.5301      2.00000
      3       1.3231      2.00000
      4       3.1467      2.00000
      5       8.3480      0.00000
      6       9.3549      0.00000
      7      10.9314      0.00000
      8      12.7409      0.00000

 k-point    75 :      -0.3750    0.3750   -0.1250
  band No.  band energies     occupation 
      1      -3.2057      2.00000
      2      -0.7369      2.00000
      3       1.6027      2.00000
      4       2.4856      2.00000
      5       7.8268      0.00000
      6       9.7135      0.00000
      7      10.6135      0.00000
      8      13.2911      0.00000

 k-point    76 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -2.7613      2.00000
      2      -1.6357      2.00000
      3       2.0287      2.00000
      4       2.5602      2.00000
      5       7.7777      0.00000
      6       9.7899      0.00000
      7      11.0448      0.00000
      8      12.9142      0.00000

 k-point    77 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2368      2.00000
      2       0.3368      2.00000
      3       1.9326      2.00000
      4       3.7291      2.00000
      5       8.1444      0.00000
      6       9.0755      0.00000
      7      10.6422      0.00000
      8      11.0687      0.00000

 k-point    78 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -4.0873      2.00000
      2      -0.3565      2.00000
      3       2.4521      2.00000
      4       3.6795      2.00000
      5       8.7670      0.00000
      6       9.0416      0.00000
      7      10.1879      0.00000
      8      11.6268      0.00000

 k-point    79 :       0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -3.9579      2.00000
      2      -0.7494      2.00000
      3       2.4057      2.00000
      4       4.1519      2.00000
      5       8.1613      0.00000
      6       9.4618      0.00000
      7      10.5509      0.00000
      8      11.8101      0.00000

 k-point    80 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1127      2.00000
      2      -0.2353      2.00000
      3       2.2383      2.00000
      4       3.8992      2.00000
      5       7.9208      0.00000
      6       9.2317      0.00000
      7      10.8394      0.00000
      8      11.9228      0.00000

 k-point    81 :      -0.1250    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2836      2.00000
      2       0.5197      2.00000
      3       2.1937      2.00000
      4       3.2312      2.00000
      5       8.4172      0.00000
      6       8.5687      0.00000
      7      10.7112      0.00000
      8      11.4706      0.00000

 k-point    82 :       0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0699      2.00000
      2      -0.4616      2.00000
      3       2.7673      2.00000
      4       3.4767      2.00000
      5       8.4814      0.00000
      6       9.0776      0.00000
      7      10.3243      0.00000
      8      12.0191      0.00000

 k-point    83 :       0.2500   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.0790      2.00000
      2      -0.4320      2.00000
      3       2.7697      2.00000
      4       3.4534      2.00000
      5       8.4482      0.00000
      6       9.0632      0.00000
      7      10.3499      0.00000
      8      12.0306      0.00000

 k-point    84 :       0.5000   -0.2500   -0.3750
  band No.  band energies     occupation 
      1      -4.1162      2.00000
      2      -0.2237      2.00000
      3       2.2439      2.00000
      4       3.8824      2.00000
      5       7.9200      0.00000
      6       9.2106      0.00000
      7      10.8498      0.00000
      8      11.9468      0.00000

 k-point    85 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1      -4.2839      2.00000
      2       0.5157      2.00000
      3       2.2178      2.00000
      4       3.2098      2.00000
      5       8.3889      0.00000
      6       8.5787      0.00000
      7      10.7369      0.00000
      8      11.4902      0.00000

 k-point    86 :      -0.2500   -0.1250    0.5000
  band No.  band energies     occupation 
      1      -4.0306      2.00000
      2      -0.4810      2.00000
      3       2.1442      2.00000
      4       4.1642      2.00000
      5       8.4325      0.00000
      6       9.5756      0.00000
      7      10.1982      0.00000
      8      11.2736      0.00000

 k-point    87 :      -0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9614      2.00000
      2      -0.7096      2.00000
      3       2.2341      2.00000
      4       4.3200      2.00000
      5       8.2118      0.00000
      6       9.7638      0.00000
      7      10.3358      0.00000
      8      11.2900      0.00000

 k-point    88 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1      -4.1088      2.00000
      2      -0.1702      2.00000
      3       1.9034      2.00000
      4       4.2485      2.00000
      5       8.0888      0.00000
      6       9.5777      0.00000
      7      10.4640      0.00000
      8      10.9471      0.00000

 k-point    89 :      -0.1250    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.2435      2.00000
      2       0.3219      2.00000
      3       2.1274      2.00000
      4       3.5078      2.00000
      5       8.0042      0.00000
      6       8.9873      0.00000
      7      10.9755      0.00000
      8      11.4025      0.00000

 k-point    90 :      -0.3750    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.2116      2.00000
      2       0.1177      2.00000
      3       2.4703      2.00000
      4       3.2774      2.00000
      5       8.5147      0.00000
      6       8.7320      0.00000
      7      10.4637      0.00000
      8      11.7594      0.00000

 k-point    91 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0076      2.00000
      2      -0.6303      2.00000
      3       2.5471      2.00000
      4       3.8880      2.00000
      5       8.2034      0.00000
      6       9.1941      0.00000
      7      10.6076      0.00000
      8      12.1245      0.00000

 k-point    92 :       0.5000   -0.2500   -0.1250
  band No.  band energies     occupation 
      1      -4.0183      2.00000
      2      -0.5973      2.00000
      3       2.5377      2.00000
      4       3.8739      2.00000
      5       8.1756      0.00000
      6       9.1794      0.00000
      7      10.6304      0.00000
      8      12.1358      0.00000

 k-point    93 :       0.2500   -0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.2467      2.00000
      2       0.3355      2.00000
      3       2.1396      2.00000
      4       3.4802      2.00000
      5       8.0076      0.00000
      6       8.9630      0.00000
      7      10.9806      0.00000
      8      11.4343      0.00000

 k-point    94 :       0.2500    0.5000    0.3750
  band No.  band energies     occupation 
      1      -4.2110      2.00000
      2       0.1101      2.00000
      3       2.4999      2.00000
      4       3.2558      2.00000
      5       8.4882      0.00000
      6       8.7409      0.00000
      7      10.4776      0.00000
      8      11.7855      0.00000

 k-point    95 :      -0.2500   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -3.9555      2.00000
      2      -0.7283      2.00000
      3       2.2480      2.00000
      4       4.3133      2.00000
      5       8.2418      0.00000
      6       9.7566      0.00000
      7      10.3181      0.00000
      8      11.3125      0.00000

 k-point    96 :      -0.2500   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -4.1045      2.00000
      2      -0.1892      2.00000
      3       1.9139      2.00000
      4       4.2577      2.00000
      5       8.0770      0.00000
      6       9.5918      0.00000
      7      10.4915      0.00000
      8      10.9268      0.00000

 k-point    97 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1      -4.0406      2.00000
      2      -0.4441      2.00000
      3       2.1202      2.00000
      4       4.1620      2.00000
      5       8.4114      0.00000
      6       9.5697      0.00000
      7      10.2036      0.00000
      8      11.2584      0.00000

 k-point    98 :       0.1250   -0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.9507      2.00000
      2      -0.7715      2.00000
      3       2.4215      2.00000
      4       4.1489      2.00000
      5       8.1885      0.00000
      6       9.4539      0.00000
      7      10.5389      0.00000
      8      11.8241      0.00000

 k-point    99 :      -0.3750    0.1250   -0.1250
  band No.  band energies     occupation 
      1      -4.0969      2.00000
      2      -0.3195      2.00000
      3       2.4287      2.00000
      4       3.6744      2.00000
      5       8.7352      0.00000
      6       9.0444      0.00000
      7      10.1993      0.00000
      8      11.6114      0.00000

 k-point   100 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.2338      2.00000
      2       0.3195      2.00000
      3       1.9393      2.00000
      4       3.7403      2.00000
      5       8.1275      0.00000
      6       9.0943      0.00000
      7      10.6739      0.00000
      8      11.0461      0.00000

 k-point   101 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.9935      2.00000
      2      -1.3983      2.00000
      3       2.2020      2.00000
      4       3.2238      2.00000
      5       6.5468      0.00000
      6       7.4017      0.00000
      7      13.7041      0.00000
      8      14.1242      0.00000

 k-point   102 :       0.1250   -0.3750   -0.3750
  band No.  band energies     occupation 
      1      -2.9964      2.00000
      2      -1.3949      2.00000
      3       2.2085      2.00000
      4       3.2212      2.00000
      5       6.5203      0.00000
      6       7.4234      0.00000
      7      13.6802      0.00000
      8      14.1314      0.00000

 k-point   103 :      -0.3750    0.1250   -0.3750
  band No.  band energies     occupation 
      1      -3.2659      2.00000
      2      -0.8474      2.00000
      3       2.4945      2.00000
      4       2.5702      2.00000
      5       6.0677      1.99777
      6       7.9818      0.00000
      7      13.6981      0.00000
      8      13.7470      0.00000

 k-point   104 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1905      2.00000
      2      -1.0300      2.00000
      3       2.3211      2.00000
      4       2.8828      2.00000
      5       6.3604      0.00000
      6       7.6397      0.00000
      7      13.3353      0.00000
      8      13.8149      0.00000

 k-point   105 :      -0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.1184      2.00000
      2      -1.1020      2.00000
      3       1.8576      2.00000
      4       3.2990      2.00000
      5       6.8445      0.00000
      6       7.2283      0.00000
      7      13.5756      0.00000
      8      13.8814      0.00000

 k-point   106 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1047      2.00000
      2      -1.1796      2.00000
      3       2.0685      2.00000
      4       3.2293      2.00000
      5       6.5525      0.00000
      6       7.4229      0.00000
      7      13.3481      0.00000
      8      13.9614      0.00000

 k-point   107 :       0.5000    0.5000   -0.1250
  band No.  band energies     occupation 
      1      -3.1093      2.00000
      2      -1.1676      2.00000
      3       2.0516      2.00000
      4       3.2327      2.00000
      5       6.5824      0.00000
      6       7.3992      0.00000
      7      13.3455      0.00000
      8      13.9432      0.00000

 k-point   108 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
      1      -3.1878      2.00000
      2      -1.0352      2.00000
      3       2.3107      2.00000
      4       2.8943      2.00000
      5       6.3879      0.00000
      6       7.6130      0.00000
      7      13.3284      0.00000
      8      13.8012      0.00000

 k-point   109 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
      1      -3.1251      2.00000
      2      -1.0866      2.00000
      3       1.8467      2.00000
      4       3.2997      2.00000
      5       6.8483      0.00000
      6       7.2260      0.00000
      7      13.5499      0.00000
      8      13.8716      0.00000

 k-point   110 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9838      2.00000
      2      -1.4413      2.00000
      3       2.5979      2.00000
      4       2.8714      2.00000
      5       6.2999      0.00045
      6       7.6172      0.00000
      7      13.9324      0.00000
      8      14.2821      0.00000

 k-point   111 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -3.1820      2.00000
      2      -1.0433      2.00000
      3       2.5611      2.00000
      4       2.6502      2.00000
      5       6.0387      1.99989
      6       7.9598      0.00000
      7      13.8784      0.00000
      8      14.1175      0.00000

 k-point   112 :       0.0000   -0.3750    0.5000
  band No.  band energies     occupation 
      1      -2.9712      2.00000
      2      -1.4630      2.00000
      3       2.5978      2.00000
      4       2.8809      2.00000
      5       6.3243      0.00003
      6       7.5920      0.00000
      7      13.9529      0.00000
      8      14.2890      0.00000

 k-point   113 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.6534      2.00000
      2      -0.1740      2.00000
      3       3.8099      2.00000
      4       5.2927      2.00000
      5       7.0641      0.00000
      6       8.2375      0.00000
      7       9.7513      0.00000
      8      13.2204      0.00000

 k-point   114 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5188      2.00000
      2      -0.6431      2.00000
      3       4.1362      2.00000
      4       5.2302      2.00000
      5       7.2622      0.00000
      6       8.5325      0.00000
      7       9.9151      0.00000
      8      13.3315      0.00000

 k-point   115 :       0.0000    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -4.5088      2.00000
      2      -0.6745      2.00000
      3       4.1610      2.00000
      4       5.2153      2.00000
      5       7.2824      0.00000
      6       8.5748      0.00000
      7       9.9076      0.00000
      8      13.3471      0.00000

 k-point   116 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7792      2.00000
      2       0.3308      2.00000
      3       3.9309      2.00000
      4       4.6935      2.00000
      5       6.9516      0.00000
      6       8.3680      0.00000
      7       9.1481      0.00000
      8      13.1182      0.00000

 k-point   117 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.4502      2.00000
      2      -0.9350      2.00000
      3       1.4155      2.00000
      4       4.0827      2.00000
      5       7.4345      0.00000
      6      10.4914      0.00000
      7      11.0478      0.00000
      8      12.4477      0.00000

 k-point   118 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.6290      2.00000
      2      -0.6396      2.00000
      3       2.0333      2.00000
      4       3.2239      2.00000
      5       6.9320      0.00000
      6      10.9854      0.00000
      7      11.6113      0.00000
      8      13.3385      0.00000

 k-point   119 :       0.3750    0.3750   -0.3750
  band No.  band energies     occupation 
      1      -3.4444      2.00000
      2      -0.9458      2.00000
      3       1.4093      2.00000
      4       4.0904      2.00000
      5       7.4696      0.00000
      6      10.4764      0.00000
      7      11.0068      0.00000
      8      12.4591      0.00000

 k-point   120 :       0.3750    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -3.1496      2.00000
      2      -1.5423      2.00000
      3       1.5645      2.00000
      4       4.1922      2.00000
      5       7.9033      0.00000
      6      10.6074      0.00000
      7      10.8552      0.00000
      8      12.1532      0.00000

 k-point   121 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.2652      2.00000
      2      -1.3788      2.00000
      3       1.6996      2.00000
      4       4.0448      2.00000
      5       7.4198      0.00000
      6      10.8710      0.00000
      7      11.3905      0.00000
      8      12.1283      0.00000

 k-point   122 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3769      2.00000
      2      -1.2337      2.00000
      3       2.0494      2.00000
      4       3.5904      2.00000
      5       7.2162      0.00000
      6      11.0022      0.00000
      7      11.6667      0.00000
      8      12.2164      0.00000

 k-point   123 :       0.0000    0.2500   -0.3750
  band No.  band energies     occupation 
      1      -3.3559      2.00000
      2      -1.2759      2.00000
      3       2.0556      2.00000
      4       3.6036      2.00000
      5       7.2457      0.00000
      6      11.0174      0.00000
      7      11.6562      0.00000
      8      12.1779      0.00000

 k-point   124 :       0.2500    0.0000   -0.3750
  band No.  band energies     occupation 
      1      -3.1309      2.00000
      2      -1.5768      2.00000
      3       1.5817      2.00000
      4       4.1891      2.00000
      5       7.9024      0.00000
      6      10.6368      0.00000
      7      10.8886      0.00000
      8      12.1060      0.00000

 k-point   125 :      -0.2500   -0.2500    0.3750
  band No.  band energies     occupation 
      1      -3.2420      2.00000
      2      -1.4222      2.00000
      3       1.7102      2.00000
      4       4.0494      2.00000
      5       7.4539      0.00000
      6      10.8936      0.00000
      7      11.3753      0.00000
      8      12.0845      0.00000

 k-point   126 :       0.2500   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -3.7522      2.00000
      2      -0.1808      2.00000
      3       1.6645      2.00000
      4       3.2563      2.00000
      5       6.9501      0.00000
      6      10.8438      0.00000
      7      11.1278      0.00000
      8      13.6058      0.00000

 k-point   127 :       0.0000    0.3750   -0.2500
  band No.  band energies     occupation 
      1      -3.6688      2.00000
      2      -0.3738      2.00000
      3       1.4070      2.00000
      4       3.6770      2.00000
      5       7.2788      0.00000
      6      10.4951      0.00000
      7      10.8177      0.00000
      8      12.5175      0.00000

 k-point   128 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.6741      2.00000
      2      -0.3608      2.00000
      3       1.4161      2.00000
      4       3.6603      2.00000
      5       7.2483      0.00000
      6      10.5073      0.00000
      7      10.8573      0.00000
      8      12.5142      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   0.362  -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
  0.362  -0.181   2.971   0.128   0.149  -0.678  -0.040  -0.046
 -0.076   0.040   0.128   3.057  -0.433  -0.040  -0.706   0.135
 -0.047   0.025   0.149  -0.433   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    0.0156: real time    0.0223
    FORLOC:  cpu time    0.0156: real time    0.0005
    FORNL :  cpu time    0.1562: real time    0.1782
    STRESS:  cpu time    0.5625: real time    0.5679
    FORCOR:  cpu time    0.0156: real time    0.0128
    FORHAR:  cpu time    0.0000: real time    0.0033
    MIXING:  cpu time    0.0000: real time    0.0006
    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     -74.51887   -77.26371   -74.61859     5.51351     4.77855   -15.69547
  Hartree     5.10370     4.92747     5.09776     0.67345     0.59080    -1.89870
  E(xc)     -25.26700   -25.24064   -25.26554    -0.04584    -0.03917     0.12673
  Local     -30.66997   -28.09548   -30.56591    -6.06064    -5.30228    16.83404
  n-local    78.07900    77.48571    78.04678     1.10566     0.94412    -3.13745
  augment   -11.70487   -11.68212   -11.70325    -0.05879    -0.05163     0.16027
  Kinetic    56.27099    56.38089    56.27923    -0.65698    -0.57019     1.58823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58617    -0.19471     0.56366     0.47038     0.35019    -2.02235
  in kB      22.96863    -7.62945    22.08657    18.43148    13.72209   -79.24434
  external pressure =       12.48 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
 -----------------------------------------------------------------------------------------------
   -.329E+00 0.464E+01 -.723E+00   0.448E+00 -.435E+01 0.809E+00   0.222E+00 -.257E+01 0.432E+00   0.120E-03 0.332E-03 -.176E-04
   0.329E+00 -.464E+01 0.723E+00   -.448E+00 0.435E+01 -.809E+00   -.222E+00 0.257E+01 -.432E+00   -.120E-03 -.332E-03 0.176E-04
 -----------------------------------------------------------------------------------------------
   0.895E-07 0.109E-06 -.926E-07   0.222E-15 0.000E+00 0.000E+00   0.000E+00 -.444E-15 0.000E+00   -.307E-09 0.419E-09 -.176E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.65655      4.21866      3.99391         0.340794     -2.280984      0.518263
      2.35905      2.64459      2.70528        -0.340794      2.280984     -0.518263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.53682957 eV

  energy  without entropy=      -10.53623275  energy(sigma->0) =      -10.53653116

 d Force = 0.1819167E+01[ 0.107E+01, 0.257E+01]  d Energy = 0.2054134E+01-0.235E+00
 d Force = 0.3691711E+01[ 0.205E+01, 0.534E+01]  d Ewald  = 0.4076135E+01-0.384E+00


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


    POTLOK:  cpu time    0.0938: real time    0.0830


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.539E+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    5.3594: real time    5.3774
    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):       30.625
                            User time (sec):       30.281
                          System time (sec):        0.344
                         Elapsed time (sec):       30.523
  
                   Maximum memory used (kb):       52212.
                   Average memory used (kb):           0.
  
                          Minor page faults:        14343
                          Major page faults:            0
                 Voluntary context switches:            0
