 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.05  14:37:39
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    1 groups


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


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

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


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

 Optimization of the real space projectors (new method)

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

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


 POSCAR: generated by phonopy                    
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.780  0.770  0.730-   2 1.78   2 2.29   2 2.74   2 3.14
   2  0.600  0.300  0.400-   1 1.78   1 2.29   1 2.74   1 3.14

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687280000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7343640000,   2.7343640000)
 A2 = (   2.7343640000,   0.0000000000,   2.7343640000)
 A3 = (   2.7343640000,   2.7343640000,   0.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


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

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


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



 KPOINTS: pymatgen v2021.2.8.1 with grid density =

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.380000     0.070000     0.130000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    128 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000     24.000000
  0.125000  0.000000  0.000000     24.000000
  0.000000  0.000000 -0.125000     24.000000
  0.000000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.125000     24.000000
  0.125000  0.375000  0.125000     24.000000
  0.125000  0.125000  0.375000     24.000000
  0.125000  0.000000 -0.250000     24.000000
  0.375000  0.250000  0.250000     24.000000
  0.125000 -0.250000  0.000000     24.000000
  0.000000  0.250000 -0.125000     24.000000
  0.250000  0.000000 -0.125000     24.000000
 -0.250000 -0.250000 -0.375000     24.000000
  0.250000  0.375000  0.250000     24.000000
  0.000000  0.125000 -0.250000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.125000     24.000000
  0.125000 -0.375000  0.125000     24.000000
  0.125000  0.125000 -0.375000     24.000000
  0.125000  0.000000  0.500000     24.000000
 -0.375000  0.500000  0.500000     24.000000
  0.125000  0.500000  0.000000     24.000000
  0.000000  0.500000 -0.125000     24.000000
  0.500000  0.000000 -0.125000     24.000000
  0.500000  0.500000  0.375000     24.000000
  0.500000 -0.375000  0.500000     24.000000
  0.000000  0.125000  0.500000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.125000     24.000000
  0.125000 -0.125000  0.125000     24.000000
  0.125000  0.125000 -0.125000     24.000000
  0.125000  0.000000  0.250000     24.000000
 -0.125000 -0.250000 -0.250000     24.000000
  0.125000  0.250000  0.000000     24.000000
  0.000000 -0.250000 -0.125000     24.000000
 -0.250000  0.000000 -0.125000     24.000000
  0.250000  0.250000  0.125000     24.000000
 -0.250000 -0.125000 -0.250000     24.000000
  0.000000  0.125000  0.250000     24.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.125000  0.375000  0.375000     24.000000
  0.375000  0.125000  0.375000     24.000000
  0.375000  0.250000  0.000000     24.000000
  0.375000  0.000000  0.250000     24.000000
  0.125000 -0.250000 -0.250000     24.000000
  0.250000  0.250000 -0.125000     24.000000
  0.000000 -0.250000 -0.375000     24.000000
 -0.250000  0.000000 -0.375000     24.000000
  0.250000  0.375000  0.000000     24.000000
 -0.250000  0.125000 -0.250000     24.000000
  0.000000  0.375000  0.250000     24.000000
 -0.375000  0.375000  0.125000     24.000000
  0.125000 -0.375000  0.375000     24.000000
  0.375000  0.125000 -0.375000     24.000000
  0.375000  0.250000 -0.250000     24.000000
 -0.375000  0.250000  0.500000     24.000000
  0.125000  0.500000 -0.250000     24.000000
  0.250000  0.500000 -0.125000     24.000000
  0.250000 -0.250000 -0.375000     24.000000
  0.500000 -0.250000  0.375000     24.000000
  0.500000 -0.375000  0.250000     24.000000
 -0.250000  0.125000  0.500000     24.000000
 -0.250000  0.375000  0.250000     24.000000
 -0.125000  0.250000  0.500000     24.000000
 -0.375000  0.250000 -0.250000     24.000000
  0.375000  0.500000 -0.250000     24.000000
  0.250000  0.500000 -0.375000     24.000000
  0.500000 -0.250000  0.125000     24.000000
  0.250000 -0.250000  0.375000     24.000000
  0.500000 -0.125000  0.250000     24.000000
 -0.250000 -0.375000  0.250000     24.000000
 -0.250000  0.375000  0.500000     24.000000
  0.375000 -0.125000 -0.375000     24.000000
 -0.375000  0.375000 -0.125000     24.000000
 -0.125000 -0.375000  0.375000     24.000000
 -0.125000  0.375000  0.125000     24.000000
  0.125000 -0.125000  0.375000     24.000000
  0.375000  0.125000 -0.125000     24.000000
  0.375000  0.250000  0.500000     24.000000
 -0.125000  0.500000 -0.250000     24.000000
  0.125000  0.250000 -0.250000     24.000000
  0.250000 -0.250000 -0.125000     24.000000
  0.500000 -0.250000 -0.375000     24.000000
  0.250000  0.500000  0.125000     24.000000
 -0.250000 -0.125000  0.500000     24.000000
 -0.250000  0.125000  0.250000     24.000000
  0.500000  0.375000  0.250000     24.000000
 -0.125000  0.250000 -0.250000     24.000000
 -0.375000  0.500000 -0.250000     24.000000
  0.125000  0.250000  0.500000     24.000000
  0.500000 -0.250000 -0.125000     24.000000
  0.250000 -0.250000  0.125000     24.000000
  0.250000  0.500000  0.375000     24.000000
 -0.250000 -0.125000  0.250000     24.000000
 -0.250000 -0.375000  0.500000     24.000000
  0.500000  0.125000  0.250000     24.000000
  0.125000 -0.125000 -0.375000     24.000000
 -0.375000  0.125000 -0.125000     24.000000
 -0.125000 -0.375000  0.125000     24.000000
 -0.375000 -0.375000  0.125000     24.000000
  0.125000 -0.375000 -0.375000     24.000000
 -0.375000  0.125000 -0.375000     24.000000
 -0.375000  0.500000  0.000000     24.000000
 -0.375000  0.000000  0.500000     24.000000
  0.125000  0.500000  0.500000     24.000000
  0.500000  0.500000 -0.125000     24.000000
  0.000000  0.500000  0.375000     24.000000
  0.500000  0.000000  0.375000     24.000000
  0.500000 -0.375000  0.000000     24.000000
  0.500000  0.125000  0.500000     24.000000
  0.000000 -0.375000  0.500000     24.000000
  0.375000  0.375000  0.375000     24.000000
  0.375000  0.000000  0.000000     24.000000
  0.000000  0.000000 -0.375000     24.000000
  0.000000  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.375000     24.000000
  0.375000 -0.375000  0.375000     24.000000
  0.375000  0.375000 -0.375000     24.000000
  0.375000  0.000000 -0.250000     24.000000
 -0.375000  0.250000  0.250000     24.000000
  0.375000 -0.250000  0.000000     24.000000
  0.000000  0.250000 -0.375000     24.000000
  0.250000  0.000000 -0.375000     24.000000
 -0.250000 -0.250000  0.375000     24.000000
  0.250000 -0.375000  0.250000     24.000000
  0.000000  0.375000 -0.250000     24.000000
 -0.250000  0.375000  0.000000     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.022857  0.022857  0.022857     24.000000
 -0.022857  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.022857     24.000000
  0.022857 -0.022857  0.022857     24.000000
 -0.022857  0.068572  0.068572     24.000000
  0.068572 -0.022857  0.068572     24.000000
  0.068572  0.068572 -0.022857     24.000000
 -0.068572 -0.022857  0.068572     24.000000
  0.022857  0.068572  0.068572     24.000000
 -0.068572  0.068572 -0.022857     24.000000
  0.022857 -0.068572  0.068572     24.000000
 -0.068572  0.022857  0.068572     24.000000
 -0.068572 -0.068572 -0.022857     24.000000
  0.068572  0.022857  0.068572     24.000000
 -0.022857 -0.068572  0.068572     24.000000
  0.068572 -0.068572 -0.022857     24.000000
  0.114286 -0.068572 -0.068572     24.000000
 -0.068572  0.114286 -0.068572     24.000000
 -0.068572 -0.068572  0.114286     24.000000
  0.068572  0.114286 -0.068572     24.000000
  0.251430 -0.068572 -0.068572     24.000000
  0.068572 -0.068572  0.114286     24.000000
  0.068572 -0.114286  0.114286     24.000000
 -0.114286  0.068572  0.114286     24.000000
  0.068572  0.068572  0.114286     24.000000
 -0.068572  0.251430 -0.068572     24.000000
  0.114286  0.068572 -0.068572     24.000000
 -0.068572  0.068572  0.114286     24.000000
  0.068572 -0.022857 -0.022857     24.000000
 -0.022857  0.068572 -0.022857     24.000000
 -0.022857 -0.022857  0.068572     24.000000
  0.022857  0.068572 -0.022857     24.000000
 -0.068572 -0.022857 -0.022857     24.000000
  0.022857 -0.022857  0.068572     24.000000
 -0.068572  0.022857 -0.022857     24.000000
  0.022857 -0.068572 -0.022857     24.000000
  0.022857  0.022857  0.068572     24.000000
 -0.022857 -0.068572 -0.022857     24.000000
  0.068572  0.022857 -0.022857     24.000000
 -0.022857  0.022857  0.068572     24.000000
  0.022857  0.022857  0.114286     24.000000
  0.114286  0.022857  0.022857     24.000000
  0.022857  0.114286  0.022857     24.000000
 -0.022857  0.022857  0.114286     24.000000
 -0.022857  0.114286  0.022857     24.000000
 -0.114286  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.114286     24.000000
 -0.114286 -0.022857  0.022857     24.000000
 -0.022857 -0.114286  0.022857     24.000000
  0.022857 -0.022857  0.114286     24.000000
  0.022857 -0.114286  0.022857     24.000000
  0.114286 -0.022857  0.022857     24.000000
  0.160001 -0.114286 -0.022857     24.000000
 -0.022857  0.160001 -0.114286     24.000000
 -0.114286 -0.022857  0.160001     24.000000
 -0.068572 -0.022857  0.160001     24.000000
  0.205715 -0.022857 -0.114286     24.000000
  0.022857 -0.114286  0.160001     24.000000
  0.022857 -0.068572  0.160001     24.000000
 -0.160001  0.022857  0.068572     24.000000
 -0.068572  0.205715 -0.022857     24.000000
 -0.114286  0.205715 -0.022857     24.000000
  0.160001  0.022857 -0.114286     24.000000
  0.160001 -0.068572 -0.022857     24.000000
  0.160001  0.022857 -0.068572     24.000000
  0.068572 -0.160001  0.022857     24.000000
 -0.022857 -0.068572  0.205715     24.000000
 -0.022857 -0.114286  0.205715     24.000000
 -0.114286  0.160001  0.022857     24.000000
 -0.022857  0.160001 -0.068572     24.000000
 -0.068572  0.160001  0.022857     24.000000
  0.022857  0.068572 -0.160001     24.000000
  0.205715 -0.022857 -0.068572     24.000000
 -0.160001  0.022857  0.114286     24.000000
  0.114286 -0.160001  0.022857     24.000000
  0.022857  0.114286 -0.160001     24.000000
  0.114286 -0.068572  0.022857     24.000000
  0.022857  0.114286 -0.068572     24.000000
 -0.068572  0.022857  0.114286     24.000000
  0.068572  0.114286  0.022857     24.000000
  0.068572 -0.160001  0.114286     24.000000
 -0.022857 -0.068572  0.114286     24.000000
 -0.114286  0.068572  0.022857     24.000000
 -0.205715  0.068572  0.114286     24.000000
  0.068572 -0.022857  0.114286     24.000000
  0.114286  0.068572 -0.160001     24.000000
  0.114286 -0.022857 -0.068572     24.000000
  0.022857  0.068572  0.114286     24.000000
  0.022857 -0.114286  0.068572     24.000000
  0.114286 -0.205715  0.068572     24.000000
  0.114286  0.068572 -0.022857     24.000000
 -0.160001  0.114286  0.068572     24.000000
 -0.068572  0.114286 -0.022857     24.000000
  0.114286  0.022857  0.068572     24.000000
  0.068572  0.022857 -0.114286     24.000000
  0.068572  0.114286 -0.205715     24.000000
 -0.022857  0.114286  0.068572     24.000000
 -0.114286 -0.022857  0.068572     24.000000
  0.068572 -0.114286 -0.022857     24.000000
 -0.022857  0.068572 -0.114286     24.000000
  0.022857  0.022857 -0.160001     24.000000
 -0.160001  0.022857  0.022857     24.000000
  0.022857 -0.160001  0.022857     24.000000
  0.160001 -0.160001  0.022857     24.000000
  0.160001  0.022857 -0.160001     24.000000
  0.160001  0.022857  0.022857     24.000000
 -0.022857 -0.022857  0.205715     24.000000
  0.160001 -0.022857  0.022857     24.000000
 -0.022857  0.160001  0.022857     24.000000
 -0.160001  0.160001  0.022857     24.000000
  0.022857  0.160001  0.022857     24.000000
  0.022857  0.160001 -0.160001     24.000000
  0.068572  0.068572  0.068572     24.000000
 -0.068572  0.068572  0.068572     24.000000
 -0.068572 -0.068572  0.068572     24.000000
  0.068572 -0.068572  0.068572     24.000000
  0.205715 -0.068572 -0.068572     24.000000
 -0.068572  0.205715 -0.068572     24.000000
 -0.068572 -0.068572  0.205715     24.000000
 -0.114286  0.022857  0.114286     24.000000
  0.160001 -0.068572 -0.068572     24.000000
 -0.114286  0.114286  0.022857     24.000000
 -0.022857 -0.114286  0.114286     24.000000
 -0.114286 -0.022857  0.114286     24.000000
  0.068572  0.068572 -0.160001     24.000000
 -0.068572  0.160001 -0.068572     24.000000
  0.022857 -0.114286  0.114286     24.000000
  0.114286 -0.114286  0.022857     24.000000
 


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




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

 SYSTEM =  unknown system                          
 POSCAR =  generated by phonopy                    

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

 Electronic Relaxation 1
   ENCUT  =  300.0 eV  22.05 Ry    4.70 a.u.   5.46  5.46  5.46*2*pi/ulx,y,z
   ENINI  =  300.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     20;   NELMIN=  2; NELMDL=  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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.342E-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 = 0.0000     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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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    0.0137
    SETDIJ:  cpu time    0.0625: real time    0.0583
     EDDAV:  cpu time    0.4531: real time    0.4473
       DOS:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5205

 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    0.6250: real time    0.6363
       DOS:  cpu time    0.0156: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6406: real time    0.6377

 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    0.5156: real time    0.5182
       DOS:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.5156: real time    0.5196

 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    0.6406: real time    0.6488
       DOS:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.6406: real time    0.6503

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

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

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


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




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


     EDDAV:  cpu time    0.5625: real time    0.5523
       DOS:  cpu time    0.0000: real time    0.0026
    CHARGE:  cpu time    0.0312: real time    0.0249
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5803

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

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

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

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


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




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


    POTLOK:  cpu time    0.0156: real time    0.0139
    SETDIJ:  cpu time    0.0469: real time    0.0602
    EDDIAG:  cpu time    0.0938: real time    0.0927
  RMM-DIIS:  cpu time    0.3125: real time    0.3121
    ORTHCH:  cpu time    0.0000: real time    0.0018
       DOS:  cpu time    0.0000: real time    0.0015
    CHARGE:  cpu time    0.0312: real time    0.0231
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5000: real time    0.5058

 eigenvalue-minimisations  :  2053
 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    0.0133
    SETDIJ:  cpu time    0.0625: real time    0.0685
    EDDIAG:  cpu time    0.0938: real time    0.0936
  RMM-DIIS:  cpu time    0.3281: real time    0.3324
    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    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5346

 eigenvalue-minimisations  :  2166
 total energy-change (2. order) : 0.1024376E+00  (-0.3037674E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4991335 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
  1.6014  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 =         2.75410956
  atomic energy  EATOM  =       206.12968587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50685767 eV

  energy without entropy =       -6.50584859  energy(sigma->0) =       -6.50635313


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




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


    POTLOK:  cpu time    0.0156: real time    0.0129
    SETDIJ:  cpu time    0.0625: real time    0.0687
    EDDIAG:  cpu time    0.1094: real time    0.1054
  RMM-DIIS:  cpu time    0.3750: real time    0.3807
    ORTHCH:  cpu time    0.0156: real time    0.0017
       DOS:  cpu time    0.0000: real time    0.0012
    CHARGE:  cpu time    0.0156: real time    0.0212
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5922

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.4828700E-02  (-0.1450774E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4994568 magnetization 

 Broyden mixing:
  rms(total) = 0.13001E-01    rms(broyden)= 0.13000E-01
  rms(prec ) = 0.24714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  2.3550  1.5634  1.5634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
