 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 10 2019 12:14:21) complex          
  
 executed on             LinuxIFC date 2020.10.23  11:41:13
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Al 04Jan2001                  
   SHA256 =  17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96 Al
   COPYR  = (c) Copyright 04Jan2001 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.939    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   RDEPT  =    1.856    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1511.1048   2.0000                                         
     2  0  0.50      -108.1629   2.0000                                         
     2  1  1.50       -69.6402   6.0000                                         
     3  0  0.50        -7.7528   2.0000                                         
     3  1  1.50        -2.7121   1.0000                                         
     3  2  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -7.7528455     23  1.900                                             
     0     -3.3096929     23  1.900                                             
     1     -2.7120682     23  1.900                                             
     1     13.6058260     23  1.900                                             
     2     -2.7211652      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] = [ 13.29, 26.59] = [ 49.49,197.96] Ry 
 Optimized for a Real-space Cutoff    1.06 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    13.294   176.870    0.16E-03    0.14E-03    0.74E-07
   0      8    13.294   105.762    0.16E-03    0.14E-03    0.72E-07
   1      8    13.294    55.370    0.13E-03    0.25E-03    0.12E-06
   1      8    13.294    20.208    0.13E-03    0.22E-03    0.11E-06
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
 
 
 POSCAR: Al1                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0144840000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.0072420000,   2.0072420000)
 A2 = (   2.0072420000,   0.0000000000,   2.0072420000)
 A3 = (   2.0072420000,   2.0072420000,   0.0000000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The magnetic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:   13   13   13
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     84 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.076923  0.000000  0.000000      8.000000
  0.153846  0.000000  0.000000      8.000000
  0.230769  0.000000  0.000000      8.000000
  0.307692  0.000000  0.000000      8.000000
  0.384615  0.000000  0.000000      8.000000
  0.461538  0.000000  0.000000      8.000000
  0.076923  0.076923  0.000000      6.000000
  0.153846  0.076923  0.000000     24.000000
  0.230769  0.076923  0.000000     24.000000
  0.307692  0.076923  0.000000     24.000000
  0.384615  0.076923  0.000000     24.000000
  0.461538  0.076923  0.000000     24.000000
 -0.461538  0.076923  0.000000     24.000000
 -0.384615  0.076923  0.000000     24.000000
 -0.307692  0.076923  0.000000     24.000000
 -0.230769  0.076923  0.000000     24.000000
 -0.153846  0.076923  0.000000     24.000000
 -0.076923  0.076923  0.000000     12.000000
  0.153846  0.153846  0.000000      6.000000
  0.230769  0.153846  0.000000     24.000000
  0.307692  0.153846  0.000000     24.000000
  0.384615  0.153846  0.000000     24.000000
  0.461538  0.153846  0.000000     24.000000
 -0.461538  0.153846  0.000000     24.000000
 -0.384615  0.153846  0.000000     24.000000
 -0.307692  0.153846  0.000000     24.000000
 -0.230769  0.153846  0.000000     24.000000
 -0.153846  0.153846  0.000000     12.000000
  0.230769  0.230769  0.000000      6.000000
  0.307692  0.230769  0.000000     24.000000
  0.384615  0.230769  0.000000     24.000000
  0.461538  0.230769  0.000000     24.000000
 -0.461538  0.230769  0.000000     24.000000
 -0.384615  0.230769  0.000000     24.000000
 -0.307692  0.230769  0.000000     24.000000
 -0.230769  0.230769  0.000000     12.000000
  0.307692  0.307692  0.000000      6.000000
  0.384615  0.307692  0.000000     24.000000
  0.461538  0.307692  0.000000     24.000000
 -0.461538  0.307692  0.000000     24.000000
 -0.384615  0.307692  0.000000     24.000000
 -0.307692  0.307692  0.000000     12.000000
  0.384615  0.384615  0.000000      6.000000
  0.461538  0.384615  0.000000     24.000000
 -0.461538  0.384615  0.000000     24.000000
 -0.384615  0.384615  0.000000     12.000000
  0.461538  0.461538  0.000000      6.000000
 -0.461538  0.461538  0.000000     12.000000
  0.230769  0.153846  0.076923     24.000000
  0.307692  0.153846  0.076923     48.000000
  0.384615  0.153846  0.076923     48.000000
  0.461538  0.153846  0.076923     48.000000
 -0.461538  0.153846  0.076923     48.000000
  0.307692  0.230769  0.076923     24.000000
  0.384615  0.230769  0.076923     48.000000
  0.461538  0.230769  0.076923     48.000000
 -0.461538  0.230769  0.076923     48.000000
 -0.384615  0.230769  0.076923     48.000000
 -0.307692  0.230769  0.076923     48.000000
 -0.230769  0.230769  0.076923     48.000000
 -0.153846  0.230769  0.076923     24.000000
  0.384615  0.307692  0.076923     24.000000
  0.461538  0.307692  0.076923     48.000000
 -0.461538  0.307692  0.076923     48.000000
 -0.384615  0.307692  0.076923     48.000000
 -0.307692  0.307692  0.076923     48.000000
 -0.230769  0.307692  0.076923     24.000000
  0.461538  0.384615  0.076923     24.000000
 -0.461538  0.384615  0.076923     48.000000
 -0.384615  0.384615  0.076923     48.000000
 -0.307692  0.384615  0.076923     24.000000
 -0.461538  0.461538  0.076923     24.000000
 -0.384615  0.461538  0.076923     24.000000
  0.461538  0.307692  0.153846     24.000000
 -0.461538  0.307692  0.153846     48.000000
 -0.384615  0.307692  0.153846     48.000000
 -0.461538  0.384615  0.153846     24.000000
 -0.384615  0.384615  0.153846     48.000000
 -0.307692  0.384615  0.153846     48.000000
 -0.230769  0.384615  0.153846     24.000000
 -0.384615  0.461538  0.153846     24.000000
 -0.307692  0.461538  0.153846     24.000000
 -0.307692  0.461538  0.230769     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.019161  0.019161  0.019161      8.000000
 -0.038323  0.038323  0.038323      8.000000
 -0.057484  0.057484  0.057484      8.000000
 -0.076646  0.076646  0.076646      8.000000
 -0.095807  0.095807  0.095807      8.000000
 -0.114968  0.114968  0.114968      8.000000
  0.000000  0.000000  0.038323      6.000000
 -0.019161  0.019161  0.057484     24.000000
 -0.038323  0.038323  0.076646     24.000000
 -0.057484  0.057484  0.095807     24.000000
 -0.076646  0.076646  0.114968     24.000000
 -0.095807  0.095807  0.134130     24.000000
  0.134130 -0.134130 -0.095807     24.000000
  0.114968 -0.114968 -0.076646     24.000000
  0.095807 -0.095807 -0.057484     24.000000
  0.076646 -0.076646 -0.038323     24.000000
  0.057484 -0.057484 -0.019161     24.000000
  0.038323 -0.038323  0.000000     12.000000
  0.000000  0.000000  0.076646      6.000000
 -0.019161  0.019161  0.095807     24.000000
 -0.038323  0.038323  0.114968     24.000000
 -0.057484  0.057484  0.134130     24.000000
 -0.076646  0.076646  0.153291     24.000000
  0.153291 -0.153291 -0.076646     24.000000
  0.134130 -0.134130 -0.057484     24.000000
  0.114968 -0.114968 -0.038323     24.000000
  0.095807 -0.095807 -0.019161     24.000000
  0.076646 -0.076646  0.000000     12.000000
  0.000000  0.000000  0.114968      6.000000
 -0.019161  0.019161  0.134130     24.000000
 -0.038323  0.038323  0.153291     24.000000
 -0.057484  0.057484  0.172452     24.000000
  0.172452 -0.172452 -0.057484     24.000000
  0.153291 -0.153291 -0.038323     24.000000
  0.134130 -0.134130 -0.019161     24.000000
  0.114968 -0.114968  0.000000     12.000000
  0.000000  0.000000  0.153291      6.000000
 -0.019161  0.019161  0.172452     24.000000
 -0.038323  0.038323  0.191614     24.000000
  0.191614 -0.191614 -0.038323     24.000000
  0.172452 -0.172452 -0.019161     24.000000
  0.153291 -0.153291  0.000000     12.000000
  0.000000  0.000000  0.191614      6.000000
 -0.019161  0.019161  0.210775     24.000000
  0.210775 -0.210775 -0.019161     24.000000
  0.191614 -0.191614 -0.000000     12.000000
  0.000000  0.000000  0.229937      6.000000
  0.229937 -0.229937  0.000000     12.000000
  0.000000  0.038323  0.076646     24.000000
 -0.019161  0.057484  0.095807     48.000000
 -0.038323  0.076646  0.114968     48.000000
 -0.057484  0.095807  0.134130     48.000000
  0.172452 -0.134130 -0.095807     48.000000
  0.000000  0.038323  0.114968     24.000000
 -0.019161  0.057484  0.134130     48.000000
 -0.038323  0.076646  0.153291     48.000000
  0.191614 -0.153291 -0.076646     48.000000
  0.172452 -0.134130 -0.057484     48.000000
  0.153291 -0.114968 -0.038323     48.000000
  0.134130 -0.095807 -0.019161     48.000000
  0.114968 -0.076646 -0.000000     24.000000
  0.000000  0.038323  0.153291     24.000000
 -0.019161  0.057484  0.172452     48.000000
  0.210775 -0.172452 -0.057484     48.000000
  0.191614 -0.153291 -0.038323     48.000000
  0.172452 -0.134130 -0.019161     48.000000
  0.153291 -0.114968  0.000000     24.000000
 -0.000000  0.038323  0.191614     24.000000
  0.229937 -0.191614 -0.038323     48.000000
  0.210775 -0.172452 -0.019161     48.000000
  0.191614 -0.153291  0.000000     24.000000
  0.249098 -0.210775 -0.019161     24.000000
  0.229937 -0.191614  0.000000     24.000000
  0.000000  0.076646  0.153291     24.000000
  0.229937 -0.153291 -0.076646     48.000000
  0.210775 -0.134130 -0.057484     48.000000
  0.249098 -0.172452 -0.057484     24.000000
  0.229937 -0.153291 -0.038323     48.000000
  0.210775 -0.134130 -0.019161     48.000000
  0.191614 -0.114968  0.000000     24.000000
  0.249098 -0.172452 -0.019161     24.000000
  0.229937 -0.153291 -0.000000     24.000000
  0.249098 -0.134130 -0.019161     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     84   k-points in BZ     NKDIM =     84   number of bands    NBANDS=      5
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   4299   max aug-charges    IRDMAX=  33460
   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 =               1
   NGX,Y,Z   is equivalent  to a cutoff of  14.06, 14.06, 14.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.11, 28.11, 28.11 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Al1                                     

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  680.0 eV  49.98 Ry    7.07 a.u.   6.04  6.04  6.04*2*pi/ulx,y,z
   ENINI  =  680.0     initial cutoff
   ENAUG  = 1360.0 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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 = -.2E-01   stopping-criterion for IOM
   NSW    =     99    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     99    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    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=  -0.184E-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 =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       3.0000    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 =     2;   SIGMA  =   1.50  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.50E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.17       109.15
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.933624  1.764294 11.859579  0.871654
  Thomas-Fermi vector in A             =   2.060345
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      T    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      T    write electronic localiz. function (ELF)
   LORBIT       =     11    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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            3
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   1.50


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


  energy-cutoff  :      680.00
  volume of cell :       16.17
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.007242000  2.007242000    -0.249098016  0.249098016  0.249098016
     2.007242000  0.000000000  2.007242000     0.249098016 -0.249098016  0.249098016
     2.007242000  2.007242000  0.000000000     0.249098016  0.249098016 -0.249098016

  length of vectors
     2.838668859  2.838668859  2.838668859     0.431450420  0.431450420  0.431450420


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.000
  -0.01916139  0.01916139  0.01916139       0.004
  -0.03832277  0.03832277  0.03832277       0.004
  -0.05748416  0.05748416  0.05748416       0.004
  -0.07664554  0.07664554  0.07664554       0.004
  -0.09580693  0.09580693  0.09580693       0.004
  -0.11496832  0.11496832  0.11496832       0.004
   0.00000000  0.00000000  0.03832277       0.003
  -0.01916139  0.01916139  0.05748416       0.011
  -0.03832277  0.03832277  0.07664554       0.011
  -0.05748416  0.05748416  0.09580693       0.011
  -0.07664554  0.07664554  0.11496832       0.011
  -0.09580693  0.09580693  0.13412970       0.011
   0.13412970 -0.13412970 -0.09580693       0.011
   0.11496832 -0.11496832 -0.07664554       0.011
   0.09580693 -0.09580693 -0.05748416       0.011
   0.07664554 -0.07664554 -0.03832277       0.011
   0.05748416 -0.05748416 -0.01916139       0.011
   0.03832277 -0.03832277  0.00000000       0.005
   0.00000000  0.00000000  0.07664554       0.003
  -0.01916139  0.01916139  0.09580693       0.011
  -0.03832277  0.03832277  0.11496832       0.011
  -0.05748416  0.05748416  0.13412970       0.011
  -0.07664554  0.07664554  0.15329109       0.011
   0.15329109 -0.15329109 -0.07664554       0.011
   0.13412970 -0.13412970 -0.05748416       0.011
   0.11496832 -0.11496832 -0.03832277       0.011
   0.09580693 -0.09580693 -0.01916139       0.011
   0.07664554 -0.07664554  0.00000000       0.005
   0.00000000  0.00000000  0.11496832       0.003
  -0.01916139  0.01916139  0.13412970       0.011
  -0.03832277  0.03832277  0.15329109       0.011
  -0.05748416  0.05748416  0.17245247       0.011
   0.17245247 -0.17245247 -0.05748416       0.011
   0.15329109 -0.15329109 -0.03832277       0.011
   0.13412970 -0.13412970 -0.01916139       0.011
   0.11496832 -0.11496832  0.00000000       0.005
   0.00000000  0.00000000  0.15329109       0.003
  -0.01916139  0.01916139  0.17245247       0.011
  -0.03832277  0.03832277  0.19161386       0.011
   0.19161386 -0.19161386 -0.03832277       0.011
   0.17245247 -0.17245247 -0.01916139       0.011
   0.15329109 -0.15329109  0.00000000       0.005
   0.00000000  0.00000000  0.19161386       0.003
  -0.01916139  0.01916139  0.21077524       0.011
   0.21077524 -0.21077524 -0.01916139       0.011
   0.19161386 -0.19161386 -0.00000000       0.005
   0.00000000  0.00000000  0.22993663       0.003
   0.22993663 -0.22993663  0.00000000       0.005
   0.00000000  0.03832277  0.07664554       0.011
  -0.01916139  0.05748416  0.09580693       0.022
  -0.03832277  0.07664554  0.11496832       0.022
  -0.05748416  0.09580693  0.13412970       0.022
   0.17245247 -0.13412970 -0.09580693       0.022
   0.00000000  0.03832277  0.11496832       0.011
  -0.01916139  0.05748416  0.13412970       0.022
  -0.03832277  0.07664554  0.15329109       0.022
   0.19161386 -0.15329109 -0.07664554       0.022
   0.17245247 -0.13412970 -0.05748416       0.022
   0.15329109 -0.11496832 -0.03832277       0.022
   0.13412970 -0.09580693 -0.01916139       0.022
   0.11496832 -0.07664554 -0.00000000       0.011
   0.00000000  0.03832277  0.15329109       0.011
  -0.01916139  0.05748416  0.17245247       0.022
   0.21077524 -0.17245247 -0.05748416       0.022
   0.19161386 -0.15329109 -0.03832277       0.022
   0.17245247 -0.13412970 -0.01916139       0.022
   0.15329109 -0.11496832  0.00000000       0.011
  -0.00000000  0.03832277  0.19161386       0.011
   0.22993663 -0.19161386 -0.03832277       0.022
   0.21077524 -0.17245247 -0.01916139       0.022
   0.19161386 -0.15329109  0.00000000       0.011
   0.24909802 -0.21077524 -0.01916139       0.011
   0.22993663 -0.19161386  0.00000000       0.011
   0.00000000  0.07664554  0.15329109       0.011
   0.22993663 -0.15329109 -0.07664554       0.022
   0.21077524 -0.13412970 -0.05748416       0.022
   0.24909802 -0.17245247 -0.05748416       0.011
   0.22993663 -0.15329109 -0.03832277       0.022
   0.21077524 -0.13412970 -0.01916139       0.022
   0.19161386 -0.11496832  0.00000000       0.011
   0.24909802 -0.17245247 -0.01916139       0.011
   0.22993663 -0.15329109 -0.00000000       0.011
   0.24909802 -0.13412970 -0.01916139       0.011
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.000
   0.07692308  0.00000000  0.00000000       0.004
   0.15384615  0.00000000  0.00000000       0.004
   0.23076923  0.00000000  0.00000000       0.004
   0.30769231  0.00000000  0.00000000       0.004
   0.38461538  0.00000000  0.00000000       0.004
   0.46153846  0.00000000  0.00000000       0.004
   0.07692308  0.07692308  0.00000000       0.003
   0.15384615  0.07692308  0.00000000       0.011
   0.23076923  0.07692308  0.00000000       0.011
   0.30769231  0.07692308  0.00000000       0.011
   0.38461538  0.07692308  0.00000000       0.011
   0.46153846  0.07692308  0.00000000       0.011
  -0.46153846  0.07692308  0.00000000       0.011
  -0.38461538  0.07692308  0.00000000       0.011
  -0.30769231  0.07692308  0.00000000       0.011
  -0.23076923  0.07692308  0.00000000       0.011
  -0.15384615  0.07692308  0.00000000       0.011
  -0.07692308  0.07692308  0.00000000       0.005
   0.15384615  0.15384615  0.00000000       0.003
   0.23076923  0.15384615  0.00000000       0.011
   0.30769231  0.15384615  0.00000000       0.011
   0.38461538  0.15384615  0.00000000       0.011
   0.46153846  0.15384615  0.00000000       0.011
  -0.46153846  0.15384615  0.00000000       0.011
  -0.38461538  0.15384615  0.00000000       0.011
  -0.30769231  0.15384615  0.00000000       0.011
  -0.23076923  0.15384615  0.00000000       0.011
  -0.15384615  0.15384615  0.00000000       0.005
   0.23076923  0.23076923  0.00000000       0.003
   0.30769231  0.23076923  0.00000000       0.011
   0.38461538  0.23076923  0.00000000       0.011
   0.46153846  0.23076923  0.00000000       0.011
  -0.46153846  0.23076923  0.00000000       0.011
  -0.38461538  0.23076923  0.00000000       0.011
  -0.30769231  0.23076923  0.00000000       0.011
  -0.23076923  0.23076923  0.00000000       0.005
   0.30769231  0.30769231  0.00000000       0.003
   0.38461538  0.30769231  0.00000000       0.011
   0.46153846  0.30769231  0.00000000       0.011
  -0.46153846  0.30769231  0.00000000       0.011
  -0.38461538  0.30769231  0.00000000       0.011
  -0.30769231  0.30769231  0.00000000       0.005
   0.38461538  0.38461538  0.00000000       0.003
   0.46153846  0.38461538  0.00000000       0.011
  -0.46153846  0.38461538  0.00000000       0.011
  -0.38461538  0.38461538  0.00000000       0.005
   0.46153846  0.46153846  0.00000000       0.003
  -0.46153846  0.46153846  0.00000000       0.005
   0.23076923  0.15384615  0.07692308       0.011
   0.30769231  0.15384615  0.07692308       0.022
   0.38461538  0.15384615  0.07692308       0.022
   0.46153846  0.15384615  0.07692308       0.022
  -0.46153846  0.15384615  0.07692308       0.022
   0.30769231  0.23076923  0.07692308       0.011
   0.38461538  0.23076923  0.07692308       0.022
   0.46153846  0.23076923  0.07692308       0.022
  -0.46153846  0.23076923  0.07692308       0.022
  -0.38461538  0.23076923  0.07692308       0.022
  -0.30769231  0.23076923  0.07692308       0.022
  -0.23076923  0.23076923  0.07692308       0.022
  -0.15384615  0.23076923  0.07692308       0.011
   0.38461538  0.30769231  0.07692308       0.011
   0.46153846  0.30769231  0.07692308       0.022
  -0.46153846  0.30769231  0.07692308       0.022
  -0.38461538  0.30769231  0.07692308       0.022
  -0.30769231  0.30769231  0.07692308       0.022
  -0.23076923  0.30769231  0.07692308       0.011
   0.46153846  0.38461538  0.07692308       0.011
  -0.46153846  0.38461538  0.07692308       0.022
  -0.38461538  0.38461538  0.07692308       0.022
  -0.30769231  0.38461538  0.07692308       0.011
  -0.46153846  0.46153846  0.07692308       0.011
  -0.38461538  0.46153846  0.07692308       0.011
   0.46153846  0.30769231  0.15384615       0.011
  -0.46153846  0.30769231  0.15384615       0.022
  -0.38461538  0.30769231  0.15384615       0.022
  -0.46153846  0.38461538  0.15384615       0.011
  -0.38461538  0.38461538  0.15384615       0.022
  -0.30769231  0.38461538  0.15384615       0.022
  -0.23076923  0.38461538  0.15384615       0.011
  -0.38461538  0.46153846  0.15384615       0.011
  -0.30769231  0.46153846  0.15384615       0.011
  -0.30769231  0.46153846  0.23076923       0.011
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     645
 k-point  2 :   0.0769 0.0000 0.0000  plane waves:     634
 k-point  3 :   0.1538 0.0000 0.0000  plane waves:     646
 k-point  4 :   0.2308 0.0000 0.0000  plane waves:     646
 k-point  5 :   0.3077 0.0000 0.0000  plane waves:     640
 k-point  6 :   0.3846 0.0000 0.0000  plane waves:     640
 k-point  7 :   0.4615 0.0000 0.0000  plane waves:     640
 k-point  8 :   0.0769 0.0769 0.0000  plane waves:     637
 k-point  9 :   0.1538 0.0769 0.0000  plane waves:     653
 k-point 10 :   0.2308 0.0769 0.0000  plane waves:     648
 k-point 11 :   0.3077 0.0769 0.0000  plane waves:     639
 k-point 12 :   0.3846 0.0769 0.0000  plane waves:     641
 k-point 13 :   0.4615 0.0769 0.0000  plane waves:     645
 k-point 14 :  -0.4615 0.0769 0.0000  plane waves:     647
 k-point 15 :  -0.3846 0.0769 0.0000  plane waves:     648
 k-point 16 :  -0.3077 0.0769 0.0000  plane waves:     636
 k-point 17 :  -0.2308 0.0769 0.0000  plane waves:     641
 k-point 18 :  -0.1538 0.0769 0.0000  plane waves:     647
 k-point 19 :  -0.0769 0.0769 0.0000  plane waves:     642
 k-point 20 :   0.1538 0.1538 0.0000  plane waves:     653
 k-point 21 :   0.2308 0.1538 0.0000  plane waves:     657
 k-point 22 :   0.3077 0.1538 0.0000  plane waves:     646
 k-point 23 :   0.3846 0.1538 0.0000  plane waves:     642
 k-point 24 :   0.4615 0.1538 0.0000  plane waves:     647
 k-point 25 :  -0.4615 0.1538 0.0000  plane waves:     662
 k-point 26 :  -0.3846 0.1538 0.0000  plane waves:     653
 k-point 27 :  -0.3077 0.1538 0.0000  plane waves:     647
 k-point 28 :  -0.2308 0.1538 0.0000  plane waves:     639
 k-point 29 :  -0.1538 0.1538 0.0000  plane waves:     644
 k-point 30 :   0.2308 0.2308 0.0000  plane waves:     649
 k-point 31 :   0.3077 0.2308 0.0000  plane waves:     646
 k-point 32 :   0.3846 0.2308 0.0000  plane waves:     649
 k-point 33 :   0.4615 0.2308 0.0000  plane waves:     653
 k-point 34 :  -0.4615 0.2308 0.0000  plane waves:     654
 k-point 35 :  -0.3846 0.2308 0.0000  plane waves:     654
 k-point 36 :  -0.3077 0.2308 0.0000  plane waves:     654
 k-point 37 :  -0.2308 0.2308 0.0000  plane waves:     648
 k-point 38 :   0.3077 0.3077 0.0000  plane waves:     644
 k-point 39 :   0.3846 0.3077 0.0000  plane waves:     650
 k-point 40 :   0.4615 0.3077 0.0000  plane waves:     654
 k-point 41 :  -0.4615 0.3077 0.0000  plane waves:     654
 k-point 42 :  -0.3846 0.3077 0.0000  plane waves:     655
 k-point 43 :  -0.3077 0.3077 0.0000  plane waves:     666
 k-point 44 :   0.3846 0.3846 0.0000  plane waves:     660
 k-point 45 :   0.4615 0.3846 0.0000  plane waves:     656
 k-point 46 :  -0.4615 0.3846 0.0000  plane waves:     652
 k-point 47 :  -0.3846 0.3846 0.0000  plane waves:     660
 k-point 48 :   0.4615 0.4615 0.0000  plane waves:     652
 k-point 49 :  -0.4615 0.4615 0.0000  plane waves:     648
 k-point 50 :   0.2308 0.1538 0.0769  plane waves:     646
 k-point 51 :   0.3077 0.1538 0.0769  plane waves:     643
 k-point 52 :   0.3846 0.1538 0.0769  plane waves:     642
 k-point 53 :   0.4615 0.1538 0.0769  plane waves:     647
 k-point 54 :  -0.4615 0.1538 0.0769  plane waves:     649
 k-point 55 :   0.3077 0.2308 0.0769  plane waves:     654
 k-point 56 :   0.3846 0.2308 0.0769  plane waves:     642
 k-point 57 :   0.4615 0.2308 0.0769  plane waves:     650
 k-point 58 :  -0.4615 0.2308 0.0769  plane waves:     657
 k-point 59 :  -0.3846 0.2308 0.0769  plane waves:     656
 k-point 60 :  -0.3077 0.2308 0.0769  plane waves:     653
 k-point 61 :  -0.2308 0.2308 0.0769  plane waves:     648
 k-point 62 :  -0.1538 0.2308 0.0769  plane waves:     642
 k-point 63 :   0.3846 0.3077 0.0769  plane waves:     651
 k-point 64 :   0.4615 0.3077 0.0769  plane waves:     653
 k-point 65 :  -0.4615 0.3077 0.0769  plane waves:     659
 k-point 66 :  -0.3846 0.3077 0.0769  plane waves:     654
 k-point 67 :  -0.3077 0.3077 0.0769  plane waves:     663
 k-point 68 :  -0.2308 0.3077 0.0769  plane waves:     652
 k-point 69 :   0.4615 0.3846 0.0769  plane waves:     652
 k-point 70 :  -0.4615 0.3846 0.0769  plane waves:     661
 k-point 71 :  -0.3846 0.3846 0.0769  plane waves:     655
 k-point 72 :  -0.3077 0.3846 0.0769  plane waves:     661
 k-point 73 :  -0.4615 0.4615 0.0769  plane waves:     658
 k-point 74 :  -0.3846 0.4615 0.0769  plane waves:     656
 k-point 75 :   0.4615 0.3077 0.1538  plane waves:     647
 k-point 76 :  -0.4615 0.3077 0.1538  plane waves:     657
 k-point 77 :  -0.3846 0.3077 0.1538  plane waves:     657
 k-point 78 :  -0.4615 0.3846 0.1538  plane waves:     656
 k-point 79 :  -0.3846 0.3846 0.1538  plane waves:     657
 k-point 80 :  -0.3077 0.3846 0.1538  plane waves:     656
 k-point 81 :  -0.2308 0.3846 0.1538  plane waves:     657
 k-point 82 :  -0.3846 0.4615 0.1538  plane waves:     656
 k-point 83 :  -0.3077 0.4615 0.1538  plane waves:     656
 k-point 84 :  -0.3077 0.4615 0.2308  plane waves:     662

 maximum and minimum number of plane-waves per node :       666      634

 maximum number of plane-waves:       666
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    70801. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        360. kBytes
   fftplans  :       3916. kBytes
   grid      :       9345. kBytes
   one-center:          6. kBytes
   wavefun   :      27174. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   2197 points

 initial charge density was supplied:
 number of electron       3.0000000 magnetization      -0.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         4093
 Maximum index for augmentation-charges        32325 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.701
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0007: real time    0.0007


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


    POTLOK:  cpu time    0.0610: real time    0.0612
    SETDIJ:  cpu time    0.1203: real time    0.1208
    TRIAL :  cpu time    0.8098: real time    0.8144
    CORREC:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.9978: real time    1.0031

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) :-0.1027699E+01  (-0.1524749E+03)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part        3.0000000 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10690667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08813459
  PAW double counting   =       151.60438866     -119.66555382
  entropy T*S    EENTRO =         0.00421294
  eigenvalues    EBANDS =        13.89907963
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -1.02769930 eV

  energy without entropy =       -1.03191224  energy(sigma->0) =       -1.02875253


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




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


    TRIAL :  cpu time    1.0133: real time    1.0209
    CORREC:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.0194: real time    1.0270

 eigenvalue-minimisations  :  2105
 total energy-change (2. order) :-0.2688722E+01  (-0.2553155E+01)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part        3.0000000 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10690667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08813459
  PAW double counting   =       151.60438866     -119.66555382
  entropy T*S    EENTRO =        -0.00268189
  eigenvalues    EBANDS =        11.21725270
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71642106 eV

  energy without entropy =       -3.71373917  energy(sigma->0) =       -3.71575059


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




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


    TRIAL :  cpu time    1.0546: real time    1.0613
    CORREC:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.0608: real time    1.0675

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.2803524E-01  (-0.2757885E-01)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part        3.0000000 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10690667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08813459
  PAW double counting   =       151.60438866     -119.66555382
  entropy T*S    EENTRO =        -0.00272512
  eigenvalues    EBANDS =        11.18926069
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74445630 eV

  energy without entropy =       -3.74173118  energy(sigma->0) =       -3.74377502


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




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


    TRIAL :  cpu time    0.9756: real time    0.9805
    CORREC:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.9814: real time    0.9862

 eigenvalue-minimisations  :  2195
 total energy-change (2. order) :-0.7741789E-04  (-0.7741135E-04)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part        3.0000000 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10690667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08813459
  PAW double counting   =       151.60438866     -119.66555382
  entropy T*S    EENTRO =        -0.00273109
  eigenvalues    EBANDS =        11.18918924
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74453372 eV

  energy without entropy =       -3.74180263  energy(sigma->0) =       -3.74385094


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




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


    TRIAL :  cpu time    1.0028: real time    1.0071
    CORREC:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    0.1021: real time    0.1028
    --------------------------------------------
      LOOP:  cpu time    1.1109: real time    1.1160

 eigenvalue-minimisations  :  2245
 total energy-change (2. order) :-0.5212564E-06  (-0.5214467E-06)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part       -0.0383526 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10690667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08813459
  PAW double counting   =       151.60438866     -119.66555382
  entropy T*S    EENTRO =        -0.00273116
  eigenvalues    EBANDS =        11.18918879
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74453424 eV

  energy without entropy =       -3.74180308  energy(sigma->0) =       -3.74385145


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




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


    POTLOK:  cpu time    0.0604: real time    0.0611
    SETDIJ:  cpu time    0.1144: real time    0.1149
    TRIAL :  cpu time    0.4956: real time    0.4978
    CORREC:  cpu time    0.4511: real time    0.4608
    EDDIAG:  cpu time    0.1893: real time    0.1923
    CHARGE:  cpu time    0.1094: real time    0.1104
    --------------------------------------------
      LOOP:  cpu time    1.4206: real time    1.4376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6009326E-05  (-0.1824837E-06)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part       -0.0383530 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20766161
  Ewald energy   TEWEN  =       -74.00569319
  -Hartree energ DENC   =        -0.10787508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.08948365
  PAW double counting   =       145.66973180     -113.73100938
  entropy T*S    EENTRO =        -0.00273090
  eigenvalues    EBANDS =        11.19161266
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74454025 eV

  energy without entropy =       -3.74180935  energy(sigma->0) =       -3.74385752


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


  average scaling for gradient   1.0278


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.3871
 
 
 
 E-fermi :   8.2054     XC(G=0): -10.2689     alpha+bet :-15.1758


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0633      1.00000
      2      20.9398      0.00000
      3      20.9398      0.00000
      4      20.9398      0.00000
      5      22.5841      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      18.5860      0.00000
      3      20.4550      0.00000
      4      20.4550      0.00000
      5      23.2153      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4126      1.00000
      2      15.4453      0.00000
      3      19.7963      0.00000
      4      19.7963      0.00000
      5      23.0403      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6035      1.00000
      2      12.4158      0.00069
      3      19.3382      0.00000
      4      19.3382      0.00000
      5      22.7956      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.4785      1.00000
      2       9.5975     -0.05129
      3      19.1337      0.00000
      4      19.1337      0.00000
      5      22.1545      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.9548      1.00000
      2       7.0268      1.03913
      3      19.1955      0.00000
      4      19.1955      0.00000
      5      21.0140      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6840      0.99999
      2       4.7271      0.99665
      3      19.5273      0.00000
      4      19.5273      0.00000
      5      20.1376      0.00000

 k-point     8 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.8461      1.00000
      2      19.4082      0.00000
      3      19.4082      0.00000
      4      19.6512      0.00000
      5      22.0830      0.00000

 k-point     9 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.4667      1.00000
      2      16.5586      0.00000
      3      18.5730      0.00000
      4      19.7803      0.00000
      5      22.4033      0.00000

 k-point    10 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.7649      1.00000
      2      13.5137      0.00002
      3      17.9961      0.00000
      4      19.4654      0.00000
      5      21.7347      0.00000

 k-point    11 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.7456      1.00000
      2      10.6345     -0.00357
      3      17.6882      0.00000
      4      19.2188      0.00000
      5      20.2308      0.00000

 k-point    12 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.5845      1.00000
      2       7.9859      0.65263
      3      17.6529      0.00000
      4      18.8911      0.00000
      5      19.2876      0.00000

 k-point    13 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.2155      1.00000
      2       5.5972      0.99871
      3      17.8925      0.00000
      4      17.9347      0.00000
      5      19.5162      0.00000

 k-point    14 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       3.4476      0.99987
      2       4.1751      0.99890
      3      17.2230      0.00000
      4      18.4082      0.00000
      5      20.0601      0.00000

 k-point    15 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.6394      1.00000
      2       6.3622      1.03504
      3      16.7922      0.00000
      4      19.2002      0.00000
      5      20.8843      0.00000

 k-point    16 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.1072      1.00000
      2       8.8386      0.11003
      3      16.6464      0.00000
      4      20.2598      0.00000
      5      20.8699      0.00000

 k-point    17 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.1202      1.00000
      2      11.5628      0.00396
      3      16.7880      0.00000
      4      20.9408      0.00000
      5      21.6090      0.00000

 k-point    18 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.0344      1.00000
      2      14.4833      0.00000
      3      17.2300      0.00000
      4      21.2481      0.00000
      5      23.0323      0.00000

 k-point    19 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.6292      1.00000
      2      17.2663      0.00000
      3      18.2043      0.00000
      4      21.3625      0.00000
      5      22.8462      0.00000

 k-point    20 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -2.1964      1.00000
      2      17.6164      0.00000
      3      17.6164      0.00000
      4      17.7326      0.00000
      5      20.9590      0.00000

 k-point    21 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.6035      1.00000
      2      14.8120      0.00000
      3      16.9336      0.00000
      4      18.1835      0.00000
      5      19.5936      0.00000

 k-point    22 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.6922      1.00000
      2      11.9304      0.00218
      3      16.5263      0.00000
      4      17.7927      0.00000
      5      18.2491      0.00000

 k-point    23 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.5312      1.00000
      2       9.2281     -0.01577
      3      16.3950      0.00000
      4      16.4839      0.00000
      5      18.1282      0.00000

 k-point    24 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.0577      1.00000
      2       6.7651      1.05162
      3      15.3795      0.00000
      4      16.5402      0.00000
      5      18.3199      0.00000

 k-point    25 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       3.8550      0.99953
      2       4.5901      0.99732
      3      14.5572      0.00000
      4      16.9627      0.00000
      5      18.7977      0.00000

 k-point    26 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.6326      0.99999
      2       5.9965      1.01295
      3      14.0292      0.00000
      4      17.6629      0.00000
      5      19.5631      0.00000

 k-point    27 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       1.0073      1.00000
      2       8.3587      0.39318
      3      13.8078      0.00000
      4      18.6396      0.00000
      5      20.6059      0.00000

 k-point    28 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.3186      1.00000
      2      10.9285      0.00318
      3      13.9327      0.00000
      4      19.8860      0.00000
      5      21.9028      0.00000

 k-point    29 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.3348      1.00000
      2      13.3179      0.00004
      3      14.7570      0.00000
      4      21.3745      0.00000
      5      22.6268      0.00000

 k-point    30 :       0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1      -1.1203      1.00000
      2      16.0773      0.00000
      3      16.1509      0.00000
      4      16.1509      0.00000
      5      17.5189      0.00000

 k-point    31 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1      -0.3189      1.00000
      2      13.4263      0.00002
      3      15.6468      0.00000
      4      15.7169      0.00000
      5      16.8623      0.00000

 k-point    32 :       0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.7948      1.00000
      2      10.7270     -0.00077
      3      14.2157      0.00000
      4      15.4203      0.00000
      5      16.9911      0.00000

 k-point    33 :       0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.2123      1.00000
      2       8.2141      0.49430
      3      12.9923      0.00012
      4      15.4710      0.00000
      5      17.1573      0.00000

 k-point    34 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.9163      0.99944
      2       5.9510      1.01068
      3      12.0627      0.00166
      4      15.7993      0.00000
      5      17.5662      0.00000

 k-point    35 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.9244      0.99943
      2       5.9261      1.00952
      3      11.4449      0.00447
      4      16.4057      0.00000
      5      18.2577      0.00000

 k-point    36 :      -0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.2152      1.00000
      2       8.1189      0.56126
      3      11.1895      0.00490
      4      17.2907      0.00000
      5      19.2314      0.00000

 k-point    37 :      -0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.7959      1.00000
      2      10.1209     -0.03049
      3      11.6959      0.00330
      4      18.4528      0.00000
      5      20.4657      0.00000

 k-point    38 :       0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       0.3713      1.00000
      2      13.8070      0.00000
      3      14.8081      0.00000
      4      15.0474      0.00000
      5      15.0474      0.00000

 k-point    39 :       0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       1.3729      1.00000
      2      12.1061      0.00150
      3      12.5083      0.00054
      4      14.7265      0.00000
      5      15.8438      0.00000

 k-point    40 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.6763      0.99999
      2       9.8857     -0.04460
      3      10.8929      0.00268
      4      14.6831      0.00000
      5      16.1745      0.00000

 k-point    41 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       4.2620      0.99864
      2       7.5927      0.88105
      3       9.8443     -0.04659
      4      14.9172      0.00000
      5      16.5504      0.00000

 k-point    42 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       5.4854      0.99685
      2       6.1249      1.02009
      3       9.1701     -0.00347
      4      15.4293      0.00000
      5      17.1706      0.00000

 k-point    43 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.7211      0.99969
      2       7.7247      0.81372
      3       9.2748     -0.02420
      4      16.2203      0.00000
      5      18.0684      0.00000

 k-point    44 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.2590      1.00000
      2      10.4261     -0.01240
      3      13.9543      0.00000
      4      14.3117      0.00000
      5      14.3117      0.00000

 k-point    45 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       3.4392      0.99987
      2       8.9785      0.05297
      3      11.8506      0.00254
      4      14.1747      0.00000
      5      15.2324      0.00000

 k-point    46 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       4.8661      0.99596
      2       7.8666      0.73006
      3       9.5736     -0.05083
      4      14.3149      0.00000
      5      15.7600      0.00000

 k-point    47 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       6.1316      1.02050
      2       7.1774      1.01699
      3       7.8141      0.76235
      4      14.7328      0.00000
      5      16.3448      0.00000

 k-point    48 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       4.4597      0.99791
      2       7.4763      0.93096
      3      13.5257      0.00002
      4      13.9442      0.00000
      5      13.9442      0.00000

 k-point    49 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       5.3370      0.99548
      2       6.7087      1.05112
      3      11.6480      0.00354
      4      13.9909      0.00000
      5      15.0279      0.00000

 k-point    50 :       0.2308    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.9805      1.00000
      2      15.3077      0.00000
      3      16.4816      0.00000
      4      20.3502      0.00000
      5      21.5820      0.00000

 k-point    51 :       0.3077    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.1739      1.00000
      2      12.7131      0.00029
      3      15.5922      0.00000
      4      19.9062      0.00000
      5      20.5200      0.00000

 k-point    52 :       0.3846    0.1538    0.0769
  band No.  band energies     occupation 
      1      -0.0524      1.00000
      2       9.9659     -0.04018
      3      15.3064      0.00000
      4      18.4443      0.00000
      5      20.4508      0.00000

 k-point    53 :       0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       1.3761      1.00000
      2       7.4212      0.95138
      3      15.3378      0.00000
      4      17.2560      0.00000
      5      20.5600      0.00000

 k-point    54 :      -0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       3.0982      0.99996
      2       5.1358      0.99509
      3      15.6397      0.00000
      4      16.3757      0.00000
      5      20.9094      0.00000

 k-point    55 :       0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.9061      1.00000
      2      13.7199      0.00001
      3      14.9922      0.00000
      4      17.7479      0.00000
      5      18.8860      0.00000

 k-point    56 :       0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.1067      1.00000
      2      11.3177      0.00485
      3      14.2418      0.00000
      4      16.1727      0.00000
      5      19.2907      0.00000

 k-point    57 :       0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.4277      1.00000
      2       8.7557      0.15006
      3      14.0873      0.00000
      4      14.9115      0.00000
      5      19.4364      0.00000

 k-point    58 :      -0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       3.0457      0.99997
      2       6.4027      1.03756
      3      13.7052      0.00001
      4      14.4959      0.00000
      5      19.7509      0.00000

 k-point    59 :      -0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       4.2643      0.99863
      2       4.9956      0.99542
      3      13.0322      0.00010
      4      14.9697      0.00000
      5      20.3173      0.00000

 k-point    60 :      -0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.4758      1.00000
      2       7.1425      1.02330
      3      12.6255      0.00038
      4      15.7808      0.00000
      5      21.1436      0.00000

 k-point    61 :      -0.2308    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.9542      1.00000
      2       9.5258     -0.04929
      3      12.5674      0.00045
      4      16.8851      0.00000
      5      22.1594      0.00000

 k-point    62 :      -0.1538    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.2654      1.00000
      2      11.7206      0.00318
      3      13.2396      0.00005
      4      18.2678      0.00000
      5      21.9737      0.00000

 k-point    63 :       0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       0.5832      1.00000
      2      12.5219      0.00052
      3      13.6583      0.00001
      4      14.2502      0.00000
      5      17.7275      0.00000

 k-point    64 :       0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       1.7932      1.00000
      2      10.3082     -0.01885
      3      12.5107      0.00053
      4      13.4190      0.00002
      5      18.3397      0.00000

 k-point    65 :      -0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.2995      0.99992
      2       7.9410      0.68244
      3      11.4416      0.00449
      4      13.4430      0.00002
      5      18.6894      0.00000

 k-point    66 :      -0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       5.0578      0.99523
      2       5.8116      1.00478
      3      10.6325     -0.00364
      4      13.8518      0.00000
      5      19.2043      0.00000

 k-point    67 :      -0.3077    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.8739      0.99951
      2       7.1106      1.02841
      3      10.1768     -0.02691
      4      14.5727      0.00000
      5      19.9692      0.00000

 k-point    68 :      -0.2308    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.2669      1.00000
      2       8.9221      0.07437
      3      10.4893     -0.00936
      4      15.5879      0.00000
      5      20.9890      0.00000

 k-point    69 :       0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.4678      1.00000
      2      10.6086     -0.00448
      3      11.7208      0.00317
      4      13.1586      0.00007
      5      16.9448      0.00000

 k-point    70 :      -0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.8518      0.99954
      2       9.2937     -0.02726
      3       9.8188     -0.04770
      4      12.7618      0.00025
      5      17.7559      0.00000

 k-point    71 :      -0.3846    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.4713      0.99667
      2       7.4902      0.92550
      3       8.5878      0.24390
      4      13.0350      0.00010
      5      18.3051      0.00000

 k-point    72 :      -0.3077    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.5520      0.99786
      2       6.9276      1.04722
      3       8.4515      0.33043
      4      13.6522      0.00001
      5      19.0166      0.00000

 k-point    73 :      -0.4615    0.4615    0.0769
  band No.  band energies     occupation 
      1       4.6632      0.99697
      2       7.6784      0.83851
      3      11.3197      0.00485
      4      12.7592      0.00025
      5      16.5518      0.00000

 k-point    74 :      -0.3846    0.4615    0.0769
  band No.  band energies     occupation 
      1       5.7341      1.00217
      2       7.1162      1.02754
      3       9.5450     -0.05001
      4      12.5596      0.00046
      5      17.5597      0.00000

 k-point    75 :       0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       1.2171      1.00000
      2      10.5212     -0.00794
      3      12.0405      0.00174
      4      14.6796      0.00000
      5      20.8975      0.00000

 k-point    76 :      -0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       2.6300      0.99999
      2       8.5179      0.28729
      3      11.5401      0.00406
      4      13.4723      0.00002
      5      21.6043      0.00000

 k-point    77 :      -0.3846    0.3077    0.1538
  band No.  band energies     occupation 
      1       4.3281      0.99842
      2       6.3321      1.03312
      3      11.7228      0.00316
      4      12.6207      0.00039
      5      22.0650      0.00000

 k-point    78 :      -0.4615    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.0923      0.99996
      2       9.7213     -0.05078
      3      10.8825      0.00252
      4      11.6923      0.00332
      5      20.1353      0.00000

 k-point    79 :      -0.3846    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.6723      0.99692
      2       7.9048      0.70590
      3      10.1091     -0.03124
      4      11.1634      0.00486
      5      21.0595      0.00000

 k-point    80 :      -0.3077    0.3846    0.1538
  band No.  band energies     occupation 
      1       5.8711      1.00711
      2       6.5247      1.04452
      3       9.5284     -0.04939
      4      11.5383      0.00407
      5      21.7349      0.00000

 k-point    81 :      -0.2308    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.1259      0.99902
      2       8.1236      0.55798
      3       9.6451     -0.05162
      4      12.3414      0.00085
      5      22.5588      0.00000

 k-point    82 :      -0.3846    0.4615    0.1538
  band No.  band energies     occupation 
      1       5.2718      0.99520
      2       8.2656      0.45794
      3       9.3215     -0.03133
      4      10.9832      0.00380
      5      19.7489      0.00000

 k-point    83 :      -0.3077    0.4615    0.1538
  band No.  band energies     occupation 
      1       6.5294      1.04476
      2       7.5569      0.89732
      3       8.1155      0.56371
      4      10.8729      0.00236
      5      20.8728      0.00000

 k-point    84 :      -0.3077    0.4615    0.2308
  band No.  band energies     occupation 
      1       6.2780      1.02965
      2       7.7246      0.81374
      3       8.8713      0.09536
      4       9.8173     -0.04777
      5      23.3325      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0633      1.00000
      2      20.9398      0.00000
      3      20.9398      0.00000
      4      20.9399      0.00000
      5      22.5841      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      18.5860      0.00000
      3      20.4550      0.00000
      4      20.4550      0.00000
      5      23.2066      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4126      1.00000
      2      15.4453      0.00000
      3      19.7963      0.00000
      4      19.7963      0.00000
      5      23.0403      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6035      1.00000
      2      12.4158      0.00069
      3      19.3382      0.00000
      4      19.3382      0.00000
      5      22.7954      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.4785      1.00000
      2       9.5975     -0.05129
      3      19.1337      0.00000
      4      19.1337      0.00000
      5      22.1542      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.9548      1.00000
      2       7.0268      1.03913
      3      19.1955      0.00000
      4      19.1956      0.00000
      5      21.0142      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6840      0.99999
      2       4.7271      0.99665
      3      19.5273      0.00000
      4      19.5275      0.00000
      5      20.1376      0.00000

 k-point     8 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.8461      1.00000
      2      19.4082      0.00000
      3      19.4082      0.00000
      4      19.6512      0.00000
      5      22.0828      0.00000

 k-point     9 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.4667      1.00000
      2      16.5586      0.00000
      3      18.5730      0.00000
      4      19.7803      0.00000
      5      22.4034      0.00000

 k-point    10 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.7649      1.00000
      2      13.5137      0.00002
      3      17.9961      0.00000
      4      19.4654      0.00000
      5      21.7348      0.00000

 k-point    11 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.7456      1.00000
      2      10.6345     -0.00357
      3      17.6882      0.00000
      4      19.2188      0.00000
      5      20.2308      0.00000

 k-point    12 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.5845      1.00000
      2       7.9859      0.65263
      3      17.6529      0.00000
      4      18.8911      0.00000
      5      19.2876      0.00000

 k-point    13 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.2155      1.00000
      2       5.5972      0.99871
      3      17.8925      0.00000
      4      17.9347      0.00000
      5      19.5162      0.00000

 k-point    14 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       3.4476      0.99987
      2       4.1751      0.99890
      3      17.2230      0.00000
      4      18.4082      0.00000
      5      20.0601      0.00000

 k-point    15 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.6394      1.00000
      2       6.3622      1.03504
      3      16.7922      0.00000
      4      19.2002      0.00000
      5      20.8840      0.00000

 k-point    16 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.1072      1.00000
      2       8.8386      0.11003
      3      16.6464      0.00000
      4      20.2598      0.00000
      5      20.8699      0.00000

 k-point    17 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.1202      1.00000
      2      11.5628      0.00396
      3      16.7880      0.00000
      4      20.9408      0.00000
      5      21.6088      0.00000

 k-point    18 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.0344      1.00000
      2      14.4833      0.00000
      3      17.2300      0.00000
      4      21.2481      0.00000
      5      23.0318      0.00000

 k-point    19 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.6292      1.00000
      2      17.2663      0.00000
      3      18.2043      0.00000
      4      21.3626      0.00000
      5      22.8466      0.00000

 k-point    20 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -2.1964      1.00000
      2      17.6164      0.00000
      3      17.6164      0.00000
      4      17.7326      0.00000
      5      20.9587      0.00000

 k-point    21 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.6035      1.00000
      2      14.8120      0.00000
      3      16.9336      0.00000
      4      18.1835      0.00000
      5      19.5936      0.00000

 k-point    22 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.6922      1.00000
      2      11.9304      0.00218
      3      16.5263      0.00000
      4      17.7927      0.00000
      5      18.2491      0.00000

 k-point    23 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.5312      1.00000
      2       9.2281     -0.01577
      3      16.3950      0.00000
      4      16.4839      0.00000
      5      18.1282      0.00000

 k-point    24 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.0577      1.00000
      2       6.7651      1.05162
      3      15.3795      0.00000
      4      16.5402      0.00000
      5      18.3199      0.00000

 k-point    25 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       3.8550      0.99953
      2       4.5901      0.99732
      3      14.5572      0.00000
      4      16.9627      0.00000
      5      18.7977      0.00000

 k-point    26 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.6326      0.99999
      2       5.9965      1.01295
      3      14.0292      0.00000
      4      17.6629      0.00000
      5      19.5631      0.00000

 k-point    27 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       1.0073      1.00000
      2       8.3587      0.39318
      3      13.8078      0.00000
      4      18.6396      0.00000
      5      20.6059      0.00000

 k-point    28 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.3186      1.00000
      2      10.9285      0.00318
      3      13.9327      0.00000
      4      19.8860      0.00000
      5      21.9014      0.00000

 k-point    29 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.3348      1.00000
      2      13.3179      0.00004
      3      14.7570      0.00000
      4      21.3745      0.00000
      5      22.6333      0.00000

 k-point    30 :       0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1      -1.1203      1.00000
      2      16.0773      0.00000
      3      16.1509      0.00000
      4      16.1509      0.00000
      5      17.5189      0.00000

 k-point    31 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1      -0.3189      1.00000
      2      13.4263      0.00002
      3      15.6468      0.00000
      4      15.7169      0.00000
      5      16.8623      0.00000

 k-point    32 :       0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.7948      1.00000
      2      10.7270     -0.00077
      3      14.2157      0.00000
      4      15.4203      0.00000
      5      16.9911      0.00000

 k-point    33 :       0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.2123      1.00000
      2       8.2141      0.49430
      3      12.9923      0.00012
      4      15.4710      0.00000
      5      17.1573      0.00000

 k-point    34 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.9163      0.99944
      2       5.9510      1.01068
      3      12.0627      0.00166
      4      15.7993      0.00000
      5      17.5662      0.00000

 k-point    35 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.9244      0.99943
      2       5.9261      1.00952
      3      11.4449      0.00447
      4      16.4057      0.00000
      5      18.2578      0.00000

 k-point    36 :      -0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.2152      1.00000
      2       8.1189      0.56126
      3      11.1895      0.00490
      4      17.2907      0.00000
      5      19.2315      0.00000

 k-point    37 :      -0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.7959      1.00000
      2      10.1209     -0.03049
      3      11.6959      0.00330
      4      18.4528      0.00000
      5      20.4657      0.00000

 k-point    38 :       0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       0.3713      1.00000
      2      13.8070      0.00000
      3      14.8081      0.00000
      4      15.0474      0.00000
      5      15.0474      0.00000

 k-point    39 :       0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       1.3729      1.00000
      2      12.1061      0.00150
      3      12.5083      0.00054
      4      14.7265      0.00000
      5      15.8439      0.00000

 k-point    40 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.6763      0.99999
      2       9.8857     -0.04460
      3      10.8929      0.00268
      4      14.6831      0.00000
      5      16.1745      0.00000

 k-point    41 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       4.2620      0.99864
      2       7.5927      0.88105
      3       9.8443     -0.04659
      4      14.9172      0.00000
      5      16.5504      0.00000

 k-point    42 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       5.4854      0.99685
      2       6.1249      1.02009
      3       9.1701     -0.00347
      4      15.4293      0.00000
      5      17.1706      0.00000

 k-point    43 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.7211      0.99969
      2       7.7247      0.81372
      3       9.2748     -0.02420
      4      16.2203      0.00000
      5      18.0684      0.00000

 k-point    44 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.2590      1.00000
      2      10.4261     -0.01240
      3      13.9543      0.00000
      4      14.3117      0.00000
      5      14.3117      0.00000

 k-point    45 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       3.4392      0.99987
      2       8.9785      0.05297
      3      11.8506      0.00254
      4      14.1747      0.00000
      5      15.2324      0.00000

 k-point    46 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       4.8661      0.99596
      2       7.8666      0.73006
      3       9.5736     -0.05083
      4      14.3149      0.00000
      5      15.7601      0.00000

 k-point    47 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       6.1316      1.02050
      2       7.1774      1.01699
      3       7.8141      0.76235
      4      14.7328      0.00000
      5      16.3448      0.00000

 k-point    48 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       4.4597      0.99791
      2       7.4763      0.93096
      3      13.5257      0.00002
      4      13.9442      0.00000
      5      13.9442      0.00000

 k-point    49 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       5.3370      0.99548
      2       6.7087      1.05112
      3      11.6480      0.00354
      4      13.9909      0.00000
      5      15.0279      0.00000

 k-point    50 :       0.2308    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.9805      1.00000
      2      15.3077      0.00000
      3      16.4816      0.00000
      4      20.3502      0.00000
      5      21.5821      0.00000

 k-point    51 :       0.3077    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.1739      1.00000
      2      12.7131      0.00029
      3      15.5922      0.00000
      4      19.9062      0.00000
      5      20.5200      0.00000

 k-point    52 :       0.3846    0.1538    0.0769
  band No.  band energies     occupation 
      1      -0.0524      1.00000
      2       9.9659     -0.04018
      3      15.3064      0.00000
      4      18.4443      0.00000
      5      20.4508      0.00000

 k-point    53 :       0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       1.3761      1.00000
      2       7.4212      0.95138
      3      15.3378      0.00000
      4      17.2560      0.00000
      5      20.5601      0.00000

 k-point    54 :      -0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       3.0982      0.99996
      2       5.1358      0.99509
      3      15.6397      0.00000
      4      16.3757      0.00000
      5      20.9091      0.00000

 k-point    55 :       0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.9061      1.00000
      2      13.7199      0.00001
      3      14.9922      0.00000
      4      17.7479      0.00000
      5      18.8859      0.00000

 k-point    56 :       0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.1067      1.00000
      2      11.3177      0.00485
      3      14.2418      0.00000
      4      16.1727      0.00000
      5      19.2907      0.00000

 k-point    57 :       0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.4277      1.00000
      2       8.7557      0.15006
      3      14.0873      0.00000
      4      14.9115      0.00000
      5      19.4365      0.00000

 k-point    58 :      -0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       3.0457      0.99997
      2       6.4027      1.03756
      3      13.7052      0.00001
      4      14.4959      0.00000
      5      19.7509      0.00000

 k-point    59 :      -0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       4.2643      0.99863
      2       4.9956      0.99542
      3      13.0322      0.00010
      4      14.9697      0.00000
      5      20.3175      0.00000

 k-point    60 :      -0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.4758      1.00000
      2       7.1425      1.02330
      3      12.6255      0.00038
      4      15.7808      0.00000
      5      21.1435      0.00000

 k-point    61 :      -0.2308    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.9542      1.00000
      2       9.5258     -0.04929
      3      12.5674      0.00045
      4      16.8851      0.00000
      5      22.1762      0.00000

 k-point    62 :      -0.1538    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.2654      1.00000
      2      11.7206      0.00318
      3      13.2396      0.00005
      4      18.2678      0.00000
      5      21.9735      0.00000

 k-point    63 :       0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       0.5832      1.00000
      2      12.5219      0.00052
      3      13.6583      0.00001
      4      14.2502      0.00000
      5      17.7275      0.00000

 k-point    64 :       0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       1.7932      1.00000
      2      10.3082     -0.01885
      3      12.5107      0.00053
      4      13.4190      0.00002
      5      18.3398      0.00000

 k-point    65 :      -0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.2995      0.99992
      2       7.9410      0.68244
      3      11.4416      0.00449
      4      13.4430      0.00002
      5      18.6893      0.00000

 k-point    66 :      -0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       5.0578      0.99523
      2       5.8116      1.00478
      3      10.6325     -0.00364
      4      13.8518      0.00000
      5      19.2043      0.00000

 k-point    67 :      -0.3077    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.8739      0.99951
      2       7.1106      1.02841
      3      10.1768     -0.02691
      4      14.5727      0.00000
      5      19.9692      0.00000

 k-point    68 :      -0.2308    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.2669      1.00000
      2       8.9221      0.07437
      3      10.4893     -0.00936
      4      15.5879      0.00000
      5      20.9890      0.00000

 k-point    69 :       0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.4678      1.00000
      2      10.6086     -0.00448
      3      11.7208      0.00317
      4      13.1586      0.00007
      5      16.9448      0.00000

 k-point    70 :      -0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.8518      0.99954
      2       9.2937     -0.02726
      3       9.8188     -0.04770
      4      12.7618      0.00025
      5      17.7559      0.00000

 k-point    71 :      -0.3846    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.4713      0.99667
      2       7.4902      0.92550
      3       8.5878      0.24390
      4      13.0350      0.00010
      5      18.3051      0.00000

 k-point    72 :      -0.3077    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.5520      0.99786
      2       6.9276      1.04722
      3       8.4515      0.33043
      4      13.6522      0.00001
      5      19.0166      0.00000

 k-point    73 :      -0.4615    0.4615    0.0769
  band No.  band energies     occupation 
      1       4.6632      0.99697
      2       7.6784      0.83851
      3      11.3197      0.00485
      4      12.7592      0.00025
      5      16.5518      0.00000

 k-point    74 :      -0.3846    0.4615    0.0769
  band No.  band energies     occupation 
      1       5.7341      1.00217
      2       7.1162      1.02754
      3       9.5450     -0.05001
      4      12.5596      0.00046
      5      17.5597      0.00000

 k-point    75 :       0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       1.2171      1.00000
      2      10.5212     -0.00794
      3      12.0405      0.00174
      4      14.6796      0.00000
      5      20.8975      0.00000

 k-point    76 :      -0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       2.6300      0.99999
      2       8.5179      0.28729
      3      11.5401      0.00406
      4      13.4723      0.00002
      5      21.6044      0.00000

 k-point    77 :      -0.3846    0.3077    0.1538
  band No.  band energies     occupation 
      1       4.3281      0.99842
      2       6.3321      1.03312
      3      11.7228      0.00316
      4      12.6207      0.00039
      5      22.0431      0.00000

 k-point    78 :      -0.4615    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.0923      0.99996
      2       9.7213     -0.05078
      3      10.8825      0.00252
      4      11.6923      0.00332
      5      20.1360      0.00000

 k-point    79 :      -0.3846    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.6723      0.99692
      2       7.9048      0.70590
      3      10.1091     -0.03124
      4      11.1634      0.00486
      5      21.0595      0.00000

 k-point    80 :      -0.3077    0.3846    0.1538
  band No.  band energies     occupation 
      1       5.8711      1.00711
      2       6.5247      1.04452
      3       9.5284     -0.04939
      4      11.5383      0.00407
      5      21.7349      0.00000

 k-point    81 :      -0.2308    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.1259      0.99902
      2       8.1236      0.55798
      3       9.6451     -0.05162
      4      12.3414      0.00085
      5      22.5604      0.00000

 k-point    82 :      -0.3846    0.4615    0.1538
  band No.  band energies     occupation 
      1       5.2718      0.99520
      2       8.2656      0.45794
      3       9.3215     -0.03133
      4      10.9832      0.00380
      5      19.7484      0.00000

 k-point    83 :      -0.3077    0.4615    0.1538
  band No.  band energies     occupation 
      1       6.5294      1.04476
      2       7.5569      0.89732
      3       8.1155      0.56371
      4      10.8729      0.00236
      5      20.8729      0.00000

 k-point    84 :      -0.3077    0.4615    0.2308
  band No.  band energies     occupation 
      1       6.2780      1.02965
      2       7.7246      0.81374
      3       8.8713      0.09536
      4       9.8173     -0.04777
      5      23.3164      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.437  14.379   0.000   0.000   0.000   0.000   0.000   0.000
 14.379  24.506   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.989   0.000   0.000   5.732   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000   5.732   0.000
  0.000   0.000   0.000   0.000   1.989   0.000   0.000   5.732
  0.000   0.000   5.732   0.000   0.000  16.435   0.000   0.000
  0.000   0.000   0.000   5.732   0.000   0.000  16.435   0.000
  0.000   0.000   0.000   0.000   5.732   0.000   0.000  16.435
 pseudopotential strength for first ion, spin component:           2
  8.437  14.379   0.000   0.000   0.000   0.000   0.000   0.000
 14.379  24.506   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.989   0.000   0.000   5.732   0.000   0.000
  0.000   0.000   0.000   1.989   0.000   0.000   5.732   0.000
  0.000   0.000   0.000   0.000   1.989   0.000   0.000   5.732
  0.000   0.000   5.732   0.000   0.000  16.435   0.000   0.000
  0.000   0.000   0.000   5.732   0.000   0.000  16.435   0.000
  0.000   0.000   0.000   0.000   5.732   0.000   0.000  16.435
 total augmentation occupancy for first ion, spin component:           1
  3.449  -0.867   0.000   0.000   0.000   0.000   0.000   0.000
 -0.867   0.285   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.130  -0.000   0.000  -0.073   0.000   0.000
  0.000   0.000  -0.000   1.130   0.000   0.000  -0.073  -0.000
  0.000   0.000   0.000   0.000   1.130   0.000   0.000  -0.073
  0.000   0.000  -0.073   0.000   0.000   0.005  -0.000   0.000
  0.000   0.000   0.000  -0.073   0.000   0.000   0.005   0.000
  0.000   0.000   0.000  -0.000  -0.073  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.428   0.346   0.000   0.774
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
 
    FORLOC:  cpu time    0.0018: real time    0.0019
    FORNL :  cpu time    0.3388: real time    0.3417
    STRESS:  cpu time    1.0996: real time    1.1191
    FORCOR:  cpu time    0.0635: real time    0.0638
    OFIELD:  cpu time    0.0002: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.20766    -0.20766    -0.20766
  Ewald     -24.66857   -24.66857   -24.66857     0.00000     0.00000    -0.00000
  Hartree     0.03596     0.03596     0.03596     0.00000     0.00000     0.00000
  E(xc)      -8.61833    -8.61833    -8.61833     0.00000     0.00000     0.00000
  Local       0.43316     0.43316     0.43316    -0.00000    -0.00000    -0.00000
  n-local    19.10803    18.75471    19.11574     0.52066    -0.60684     0.53652
  augment    -1.02262    -1.02262    -1.02262     0.00000     0.00000     0.00000
  Kinetic    12.49253    11.15033    21.98865    -9.64051     8.43480    -6.24390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15527     0.15527     0.15527    -0.00000    -0.00000     0.00000
  in kB      15.38054    15.38054    15.38054    -0.00000    -0.00000     0.00000
  external pressure =       15.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      680.00
  volume of cell :       16.17
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.007242000  2.007242000    -0.249098016  0.249098016  0.249098016
     2.007242000  0.000000000  2.007242000     0.249098016 -0.249098016  0.249098016
     2.007242000  2.007242000  0.000000000     0.249098016  0.249098016 -0.249098016

  length of vectors
     2.838668859  2.838668859  2.838668859     0.431450420  0.431450420  0.431450420


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.752E-16 0.527E-16 0.308E-16   0.147E-16 -.122E-15 -.424E-16   -.265E-22 0.265E-22 0.265E-22
 -----------------------------------------------------------------------------------------------
   -.148E-15 0.722E-15 0.458E-15   0.147E-16 -.122E-15 -.424E-16   -.265E-22 0.265E-22 0.265E-22
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.74454025 eV

  energy  without entropy=       -3.74180935  energy(sigma->0) =       -3.74385752
 


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


    POTLOK:  cpu time    0.1798: real time    0.1807


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




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


    WAVPRE:  cpu time    0.1986: real time    0.2004
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0115: real time    0.0116
    ORTHCH:  cpu time    0.1100: real time    0.1111
    CHARGE:  cpu time    0.0995: real time    0.1001
     LOOP+:  cpu time    8.8228: real time    8.8976


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


    POTLOK:  cpu time    0.0649: real time    0.0652
    SETDIJ:  cpu time    0.1252: real time    0.1260
    TRIAL :  cpu time    0.5065: real time    0.5095
    CORREC:  cpu time    0.3977: real time    0.3996
    CHARGE:  cpu time    0.0996: real time    0.1001
    --------------------------------------------
      LOOP:  cpu time    1.1960: real time    1.2023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8256100E-03  (-0.2091529E-02)
 number of electron       3.0000000 magnetization       0.0000000
 augmentation part       -0.0386911 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20306408
  Ewald energy   TEWEN  =       -73.45546163
  -Hartree energ DENC   =        -0.10631530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.12787497
  PAW double counting   =       142.13351398     -110.18455103
  entropy T*S    EENTRO =        -0.00275487
  eigenvalues    EBANDS =        10.66420595
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74370863 eV

  energy without entropy =       -3.74095376  energy(sigma->0) =       -3.74301991


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




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


    POTLOK:  cpu time    0.0644: real time    0.0647
    SETDIJ:  cpu time    0.1236: real time    0.1242
    TRIAL :  cpu time    0.5053: real time    0.5084
    CORREC:  cpu time    0.4009: real time    0.4025
    CHARGE:  cpu time    0.1064: real time    0.1074
    --------------------------------------------
      LOOP:  cpu time    1.2010: real time    1.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071645E-02  (-0.3104571E-03)
 number of electron       3.0000000 magnetization      -0.0000001
 augmentation part       -0.0386934 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20306408
  Ewald energy   TEWEN  =       -73.45546163
  -Hartree energ DENC   =        -0.10458049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.13472429
  PAW double counting   =       136.05159140     -104.10865614
  entropy T*S    EENTRO =        -0.00276907
  eigenvalues    EBANDS =        10.67330048
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74578027 eV

  energy without entropy =       -3.74301120  energy(sigma->0) =       -3.74508801


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




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


    POTLOK:  cpu time    0.0607: real time    0.0608
    SETDIJ:  cpu time    0.1165: real time    0.1168
    TRIAL :  cpu time    0.4907: real time    0.4936
    CORREC:  cpu time    0.3928: real time    0.3949
    CHARGE:  cpu time    0.0992: real time    0.0995
    --------------------------------------------
      LOOP:  cpu time    1.1601: real time    1.1659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3032994E-03  (-0.5231570E-04)
 number of electron       3.0000000 magnetization      -0.0000001
 augmentation part       -0.0388117 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20306408
  Ewald energy   TEWEN  =       -73.45546163
  -Hartree energ DENC   =        -0.10413154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.13479405
  PAW double counting   =       140.29198946     -108.34953111
  entropy T*S    EENTRO =        -0.00277092
  eigenvalues    EBANDS =        10.67310911
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74608357 eV

  energy without entropy =       -3.74331266  energy(sigma->0) =       -3.74539084


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




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


    POTLOK:  cpu time    0.0580: real time    0.0581
    SETDIJ:  cpu time    0.1170: real time    0.1172
    TRIAL :  cpu time    0.4837: real time    0.4863
    CORREC:  cpu time    0.3975: real time    0.3993
    CHARGE:  cpu time    0.1019: real time    0.1024
    --------------------------------------------
      LOOP:  cpu time    1.1584: real time    1.1638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5189460E-04  (-0.2349032E-05)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part       -0.0388414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20306408
  Ewald energy   TEWEN  =       -73.45546163
  -Hartree energ DENC   =        -0.10445024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.13477996
  PAW double counting   =       139.94243849     -107.99993297
  entropy T*S    EENTRO =        -0.00277126
  eigenvalues    EBANDS =        10.67331650
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74613547 eV

  energy without entropy =       -3.74336421  energy(sigma->0) =       -3.74544265


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




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


    POTLOK:  cpu time    0.0600: real time    0.0602
    SETDIJ:  cpu time    0.1186: real time    0.1194
    TRIAL :  cpu time    0.4852: real time    0.4878
    CORREC:  cpu time    0.3926: real time    0.3942
    EDDIAG:  cpu time    0.1681: real time    0.1696
    CHARGE:  cpu time    0.0998: real time    0.1003
    --------------------------------------------
      LOOP:  cpu time    1.3247: real time    1.3317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2311343E-05  (-0.8988956E-07)
 number of electron       3.0000000 magnetization      -0.0000000
 augmentation part       -0.0388363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.20306408
  Ewald energy   TEWEN  =       -73.45546163
  -Hartree energ DENC   =        -0.10442128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.13486563
  PAW double counting   =       139.71921809     -107.77671860
  entropy T*S    EENTRO =        -0.00277143
  eigenvalues    EBANDS =        10.67337726
  atomic energy  EATOM  =        53.53856935
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74613778 eV

  energy without entropy =       -3.74336635  energy(sigma->0) =       -3.74544492


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


  average scaling for gradient   1.3086


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6550
 
 
 
 E-fermi :   7.9716     XC(G=0): -10.1877     alpha+bet :-14.8398


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1431      1.00000
      2      20.5799      0.00000
      3      20.5799      0.00000
      4      20.5799      0.00000
      5      22.0533      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9825      1.00000
      2      18.2211      0.00000
      3      20.0680      0.00000
      4      20.0681      0.00000
      5      22.7212      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5019      1.00000
      2      15.1172      0.00000
      3      19.3997      0.00000
      4      19.3997      0.00000
      5      22.5793      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7045      1.00000
      2      12.1257      0.00081
      3      18.9402      0.00000
      4      18.9402      0.00000
      5      22.3466      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5955      1.00000
      2       9.3434     -0.05091
      3      18.7351      0.00000
      4      18.7352      0.00000
      5      21.7183      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8180      1.00000
      2       6.8057      1.03772
      3      18.7951      0.00000
      4      18.7956      0.00000
      5      20.5928      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.5254      0.99999
      2       4.5344      0.99644
      3      19.1231      0.00000
      4      19.1274      0.00000
      5      19.7262      0.00000

 k-point     8 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.9290      1.00000
      2      19.0183      0.00000
      3      19.0183      0.00000
      4      19.3147      0.00000
      5      21.5592      0.00000

 k-point     9 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.5552      1.00000
      2      16.2193      0.00000
      3      18.1867      0.00000
      4      19.4068      0.00000
      5      21.8807      0.00000

 k-point    10 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.8636      1.00000
      2      13.2109      0.00002
      3      17.6133      0.00000
      4      19.0796      0.00000
      5      21.2928      0.00000

 k-point    11 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.8588      1.00000
      2      10.3677     -0.00473
      3      17.3072      0.00000
      4      18.8371      0.00000
      5      19.8095      0.00000

 k-point    12 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.4528      1.00000
      2       7.7528      0.65205
      3      17.2716      0.00000
      4      18.5375      0.00000
      5      18.8525      0.00000

 k-point    13 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.0622      1.00000
      2       5.3943      0.99937
      3      17.5078      0.00000
      4      17.5641      0.00000
      5      19.1058      0.00000

 k-point    14 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       3.2850      0.99984
      2       3.9836      0.99878
      3      16.8567      0.00000
      4      18.0168      0.00000
      5      19.6465      0.00000

 k-point    15 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.4934      1.00000
      2       6.1498      1.03640
      3      16.4291      0.00000
      4      18.7970      0.00000
      5      20.4619      0.00000

 k-point    16 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.0180      1.00000
      2       8.5947      0.11456
      3      16.2838      0.00000
      4      19.8277      0.00000
      5      20.4722      0.00000

 k-point    17 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.2281      1.00000
      2      11.2847      0.00416
      3      16.4227      0.00000
      4      20.5053      0.00000
      5      21.1991      0.00000

 k-point    18 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.1292      1.00000
      2      14.1707      0.00000
      3      16.8577      0.00000
      4      20.8409      0.00000
      5      22.5479      0.00000

 k-point    19 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.7153      1.00000
      2      16.9277      0.00000
      3      17.8146      0.00000
      4      20.9962      0.00000
      5      22.3015      0.00000

 k-point    20 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -2.2888      1.00000
      2      17.2386      0.00000
      3      17.2386      0.00000
      4      17.4270      0.00000
      5      20.4536      0.00000

 k-point    21 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.7044      1.00000
      2      14.4974      0.00000
      3      16.5620      0.00000
      4      17.8359      0.00000
      5      19.1918      0.00000

 k-point    22 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.8061      1.00000
      2      11.6494      0.00239
      3      16.1584      0.00000
      4      17.4690      0.00000
      5      17.8277      0.00000

 k-point    23 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.4002      1.00000
      2       8.9802     -0.01301
      3      16.0279      0.00000
      4      16.1408      0.00000
      5      17.7369      0.00000

 k-point    24 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       1.9063      1.00000
      2       6.5479      1.05160
      3      15.0437      0.00000
      4      16.1709      0.00000
      5      17.9294      0.00000

 k-point    25 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       3.6878      0.99944
      2       4.3929      0.99714
      3      14.2284      0.00000
      4      16.5879      0.00000
      5      18.4021      0.00000

 k-point    26 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.4739      0.99999
      2       5.7890      1.01433
      3      13.7046      0.00000
      4      17.2789      0.00000
      5      19.1580      0.00000

 k-point    27 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.8698      1.00000
      2       8.1226      0.39460
      3      13.4832      0.00001
      4      18.2419      0.00000
      5      20.1878      0.00000

 k-point    28 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.4378      1.00000
      2      10.6637      0.00275
      3      13.6011      0.00000
      4      19.4684      0.00000
      5      21.4682      0.00000

 k-point    29 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.4396      1.00000
      2      13.0333      0.00004
      3      14.4033      0.00000
      4      20.9246      0.00000
      5      22.2406      0.00000

 k-point    30 :       0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1      -1.2282      1.00000
      2      15.7873      0.00000
      3      15.7873      0.00000
      4      15.7973      0.00000
      5      17.1660      0.00000

 k-point    31 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1      -0.4381      1.00000
      2      13.1326      0.00003
      3      15.2881      0.00000
      4      15.3878      0.00000
      5      16.5145      0.00000

 k-point    32 :       0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.6603      1.00000
      2      10.4636     -0.00159
      3      13.8983      0.00000
      4      15.0637      0.00000
      5      16.6291      0.00000

 k-point    33 :       0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.0588      1.00000
      2       7.9804      0.49410
      3      12.6867      0.00015
      4      15.1135      0.00000
      5      16.7887      0.00000

 k-point    34 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.7427      0.99934
      2       5.7432      1.01197
      3      11.7664      0.00189
      4      15.4377      0.00000
      5      17.1905      0.00000

 k-point    35 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.7505      0.99933
      2       5.7196      1.01081
      3      11.1536      0.00468
      4      16.0367      0.00000
      5      17.8718      0.00000

 k-point    36 :      -0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.0617      1.00000
      2       7.8907      0.55718
      3      10.8955      0.00476
      4      16.9105      0.00000
      5      18.8319      0.00000

 k-point    37 :      -0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.6613      1.00000
      2       9.8786     -0.03103
      3      11.3826      0.00370
      4      18.0571      0.00000
      5      20.0497      0.00000

 k-point    38 :       0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       0.2426      1.00000
      2      13.4992      0.00001
      3      14.5475      0.00000
      4      14.6950      0.00000
      5      14.6950      0.00000

 k-point    39 :       0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       1.2306      1.00000
      2      11.8337      0.00164
      3      12.2107      0.00064
      4      14.3772      0.00000
      5      15.5155      0.00000

 k-point    40 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.5168      0.99999
      2       9.6421     -0.04508
      3      10.6059      0.00178
      4      14.3341      0.00000
      5      15.8283      0.00000

 k-point    41 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       4.0835      0.99846
      2       7.3704      0.87554
      3       9.5722     -0.04820
      4      14.5654      0.00000
      5      16.1934      0.00000

 k-point    42 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       5.2990      0.99754
      2       5.9147      1.02152
      3       8.9028      0.00460
      4      15.0715      0.00000
      5      16.8023      0.00000

 k-point    43 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.5485      0.99962
      2       7.5129      0.80131
      3       8.9946     -0.01586
      4      15.8531      0.00000
      5      17.6858      0.00000

 k-point    44 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.1050      1.00000
      2      10.1596     -0.01408
      3      13.7066      0.00000
      4      13.9668      0.00000
      5      13.9668      0.00000

 k-point    45 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       3.2704      0.99984
      2       8.7303      0.05813
      3      11.5753      0.00274
      4      13.8310      0.00000
      5      14.9128      0.00000

 k-point    46 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       4.6820      0.99574
      2       7.6343      0.72898
      3       9.3131     -0.05008
      4      13.9696      0.00000
      5      15.4212      0.00000

 k-point    47 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       5.9397      1.02306
      2       6.9885      1.00777
      3       7.5287      0.79247
      4      14.3828      0.00000
      5      15.9916      0.00000

 k-point    48 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       4.2804      0.99767
      2       7.2431      0.93067
      3      13.2846      0.00002
      4      13.6029      0.00000
      5      13.6029      0.00000

 k-point    49 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       5.1548      0.99583
      2       6.4773      1.05116
      3      11.3762      0.00373
      4      13.6491      0.00000
      5      14.7110      0.00000

 k-point    50 :       0.2308    0.1538    0.0769
  band No.  band energies     occupation 
      1      -2.0760      1.00000
      2      14.9960      0.00000
      3      16.1091      0.00000
      4      19.9776      0.00000
      5      21.1141      0.00000

 k-point    51 :       0.3077    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.2810      1.00000
      2      12.4247      0.00034
      3      15.2398      0.00000
      4      19.4951      0.00000
      5      20.1244      0.00000

 k-point    52 :       0.3846    0.1538    0.0769
  band No.  band energies     occupation 
      1      -0.1753      1.00000
      2       9.7090     -0.04150
      3      14.9618      0.00000
      4      18.0546      0.00000
      5      20.0411      0.00000

 k-point    53 :       0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       1.2337      1.00000
      2       7.1959      0.94831
      3      14.9967      0.00000
      4      16.8792      0.00000
      5      20.1423      0.00000

 k-point    54 :      -0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       2.9346      0.99995
      2       4.9378      0.99507
      3      15.3065      0.00000
      4      15.9987      0.00000
      5      20.4795      0.00000

 k-point    55 :       0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1      -1.0170      1.00000
      2      13.4304      0.00001
      3      14.6403      0.00000
      4      17.3722      0.00000
      5      18.5269      0.00000

 k-point    56 :       0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.0184      1.00000
      2      11.0486      0.00491
      3      13.9123      0.00000
      4      15.8110      0.00000
      5      18.9081      0.00000

 k-point    57 :       0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.2846      1.00000
      2       8.5153      0.15333
      3      13.7776      0.00000
      4      14.5501      0.00000
      5      19.0397      0.00000

 k-point    58 :      -0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.8818      0.99996
      2       6.1903      1.03888
      3      13.4070      0.00001
      4      14.1335      0.00000
      5      19.3450      0.00000

 k-point    59 :      -0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       4.0924      0.99842
      2       4.7932      0.99532
      3      12.7270      0.00013
      4      14.6161      0.00000
      5      19.9010      0.00000

 k-point    60 :      -0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.3189      1.00000
      2       6.9222      1.02093
      3      12.3198      0.00047
      4      15.4208      0.00000
      5      20.7131      0.00000

 k-point    61 :      -0.2308    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.8175      1.00000
      2       9.2797     -0.04875
      3      12.2557      0.00057
      4      16.5125      0.00000
      5      21.7074      0.00000

 k-point    62 :      -0.1538    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.3853      1.00000
      2      11.4573      0.00332
      3      12.9066      0.00007
      4      17.8780      0.00000
      5      21.5755      0.00000

 k-point    63 :       0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       0.4516      1.00000
      2      12.2492      0.00058
      3      13.3669      0.00001
      4      13.8770      0.00000
      5      17.3814      0.00000

 k-point    64 :       0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       1.6453      1.00000
      2      10.0547     -0.02000
      3      12.2314      0.00061
      4      13.0630      0.00004
      5      17.9699      0.00000

 k-point    65 :      -0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.1322      0.99990
      2       7.7126      0.67876
      3      11.1595      0.00466
      4      13.1049      0.00003
      5      18.3034      0.00000

 k-point    66 :      -0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       4.8765      0.99512
      2       5.6007      1.00565
      3      10.3547     -0.00521
      4      13.5140      0.00001
      5      18.8066      0.00000

 k-point    67 :      -0.3077    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.6996      0.99942
      2       6.8949      1.02555
      3       9.8983     -0.02977
      4      14.2278      0.00000
      5      19.5585      0.00000

 k-point    68 :      -0.2308    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.1127      1.00000
      2       8.6952      0.07155
      3      10.1941     -0.01231
      4      15.2310      0.00000
      5      20.5624      0.00000

 k-point    69 :       0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.3111      1.00000
      2      10.3443     -0.00561
      3      11.4594      0.00331
      4      12.8101      0.00010
      5      16.6076      0.00000

 k-point    70 :      -0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.6779      0.99945
      2       9.0613     -0.02750
      3       9.5476     -0.04910
      4      12.4310      0.00034
      5      17.3939      0.00000

 k-point    71 :      -0.3846    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.2810      0.99726
      2       7.2784      0.91648
      3       8.3213      0.26378
      4      12.7071      0.00014
      5      17.9246      0.00000

 k-point    72 :      -0.3077    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.3594      0.99863
      2       6.7258      1.04509
      3       8.1816      0.35442
      4      13.3184      0.00001
      5      18.6217      0.00000

 k-point    73 :      -0.4615    0.4615    0.0769
  band No.  band energies     occupation 
      1       4.4814      0.99670
      2       7.4438      0.83883
      3      11.0639      0.00489
      4      12.4191      0.00035
      5      16.2191      0.00000

 k-point    74 :      -0.3846    0.4615    0.0769
  band No.  band energies     occupation 
      1       5.5471      1.00370
      2       6.8837      1.02731
      3       9.2923     -0.04931
      4      12.2333      0.00060
      5      17.2003      0.00000

 k-point    75 :       0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       1.0768      1.00000
      2      10.2739     -0.00853
      3      11.7303      0.00204
      4      14.3321      0.00000
      5      20.5089      0.00000

 k-point    76 :      -0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       2.4711      0.99999
      2       8.2853      0.28637
      3      11.2518      0.00431
      4      13.1348      0.00003
      5      21.1857      0.00000

 k-point    77 :      -0.3846    0.3077    0.1538
  band No.  band energies     occupation 
      1       4.1494      0.99822
      2       6.1209      1.03458
      3      11.4544      0.00334
      4      12.2758      0.00053
      5      21.6084      0.00000

 k-point    78 :      -0.4615    0.3846    0.1538
  band No.  band energies     occupation 
      1       2.9275      0.99995
      2       9.4846     -0.05083
      3      10.6426      0.00242
      4      11.3280      0.00396
      5      19.7555      0.00000

 k-point    79 :      -0.3846    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.4888      0.99667
      2       7.6821      0.69861
      3       9.8648     -0.03191
      4      10.8265      0.00443
      5      20.6496      0.00000

 k-point    80 :      -0.3077    0.3846    0.1538
  band No.  band energies     occupation 
      1       5.6799      1.00897
      2       6.3112      1.04554
      3       9.2688     -0.04823
      4      11.2195      0.00444
      5      21.3038      0.00000

 k-point    81 :      -0.2308    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.9484      0.99888
      2       7.9069      0.54581
      3       9.3693     -0.05137
      4      12.0183      0.00106
      5      22.1080      0.00000

 k-point    82 :      -0.3846    0.4615    0.1538
  band No.  band energies     occupation 
      1       5.0829      0.99538
      2       8.0311      0.45833
      3       9.0900     -0.03168
      4      10.6519      0.00256
      5      19.3731      0.00000

 k-point    83 :      -0.3077    0.4615    0.1538
  band No.  band energies     occupation 
      1       6.3326      1.04654
      2       7.3602      0.88029
      3       7.8461      0.58840
      4      10.5584      0.00082
      5      20.4656      0.00000

 k-point    84 :      -0.3077    0.4615    0.2308
  band No.  band energies     occupation 
      1       6.0786      1.03188
      2       7.5130      0.80124
      3       8.6619      0.08497
      4       9.4647     -0.05120
      5      22.8973      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1431      1.00000
      2      20.5799      0.00000
      3      20.5799      0.00000
      4      20.5799      0.00000
      5      22.0533      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9825      1.00000
      2      18.2211      0.00000
      3      20.0680      0.00000
      4      20.0681      0.00000
      5      22.7188      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5019      1.00000
      2      15.1172      0.00000
      3      19.3997      0.00000
      4      19.3997      0.00000
      5      22.5793      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7045      1.00000
      2      12.1257      0.00081
      3      18.9402      0.00000
      4      18.9402      0.00000
      5      22.3464      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5955      1.00000
      2       9.3434     -0.05091
      3      18.7351      0.00000
      4      18.7352      0.00000
      5      21.7183      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8180      1.00000
      2       6.8057      1.03772
      3      18.7951      0.00000
      4      18.7957      0.00000
      5      20.5928      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.5254      0.99999
      2       4.5344      0.99644
      3      19.1231      0.00000
      4      19.1276      0.00000
      5      19.7262      0.00000

 k-point     8 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.9290      1.00000
      2      19.0183      0.00000
      3      19.0183      0.00000
      4      19.3147      0.00000
      5      21.5591      0.00000

 k-point     9 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.5552      1.00000
      2      16.2193      0.00000
      3      18.1867      0.00000
      4      19.4068      0.00000
      5      21.8806      0.00000

 k-point    10 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.8636      1.00000
      2      13.2109      0.00002
      3      17.6133      0.00000
      4      19.0796      0.00000
      5      21.2927      0.00000

 k-point    11 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.8588      1.00000
      2      10.3677     -0.00473
      3      17.3072      0.00000
      4      18.8371      0.00000
      5      19.8095      0.00000

 k-point    12 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.4528      1.00000
      2       7.7528      0.65205
      3      17.2716      0.00000
      4      18.5375      0.00000
      5      18.8525      0.00000

 k-point    13 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.0622      1.00000
      2       5.3943      0.99937
      3      17.5078      0.00000
      4      17.5641      0.00000
      5      19.1058      0.00000

 k-point    14 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       3.2850      0.99984
      2       3.9836      0.99878
      3      16.8567      0.00000
      4      18.0168      0.00000
      5      19.6465      0.00000

 k-point    15 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.4934      1.00000
      2       6.1498      1.03640
      3      16.4291      0.00000
      4      18.7970      0.00000
      5      20.4620      0.00000

 k-point    16 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.0180      1.00000
      2       8.5947      0.11456
      3      16.2838      0.00000
      4      19.8276      0.00000
      5      20.4722      0.00000

 k-point    17 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.2281      1.00000
      2      11.2847      0.00416
      3      16.4227      0.00000
      4      20.5053      0.00000
      5      21.1991      0.00000

 k-point    18 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.1292      1.00000
      2      14.1707      0.00000
      3      16.8577      0.00000
      4      20.8409      0.00000
      5      22.5481      0.00000

 k-point    19 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -2.7153      1.00000
      2      16.9277      0.00000
      3      17.8146      0.00000
      4      20.9962      0.00000
      5      22.3016      0.00000

 k-point    20 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -2.2888      1.00000
      2      17.2386      0.00000
      3      17.2386      0.00000
      4      17.4270      0.00000
      5      20.4546      0.00000

 k-point    21 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.7044      1.00000
      2      14.4974      0.00000
      3      16.5620      0.00000
      4      17.8359      0.00000
      5      19.1917      0.00000

 k-point    22 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.8061      1.00000
      2      11.6494      0.00239
      3      16.1584      0.00000
      4      17.4690      0.00000
      5      17.8277      0.00000

 k-point    23 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.4002      1.00000
      2       8.9802     -0.01301
      3      16.0279      0.00000
      4      16.1408      0.00000
      5      17.7369      0.00000

 k-point    24 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       1.9063      1.00000
      2       6.5479      1.05160
      3      15.0437      0.00000
      4      16.1709      0.00000
      5      17.9294      0.00000

 k-point    25 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       3.6878      0.99944
      2       4.3929      0.99714
      3      14.2284      0.00000
      4      16.5879      0.00000
      5      18.4021      0.00000

 k-point    26 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.4739      0.99999
      2       5.7890      1.01433
      3      13.7046      0.00000
      4      17.2789      0.00000
      5      19.1580      0.00000

 k-point    27 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.8698      1.00000
      2       8.1226      0.39460
      3      13.4832      0.00001
      4      18.2419      0.00000
      5      20.1877      0.00000

 k-point    28 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.4378      1.00000
      2      10.6637      0.00275
      3      13.6011      0.00000
      4      19.4684      0.00000
      5      21.4676      0.00000

 k-point    29 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -1.4396      1.00000
      2      13.0333      0.00004
      3      14.4033      0.00000
      4      20.9246      0.00000
      5      22.2422      0.00000

 k-point    30 :       0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1      -1.2282      1.00000
      2      15.7873      0.00000
      3      15.7873      0.00000
      4      15.7973      0.00000
      5      17.1660      0.00000

 k-point    31 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1      -0.4381      1.00000
      2      13.1326      0.00003
      3      15.2881      0.00000
      4      15.3878      0.00000
      5      16.5145      0.00000

 k-point    32 :       0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.6603      1.00000
      2      10.4636     -0.00159
      3      13.8983      0.00000
      4      15.0637      0.00000
      5      16.6291      0.00000

 k-point    33 :       0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.0588      1.00000
      2       7.9804      0.49410
      3      12.6867      0.00015
      4      15.1135      0.00000
      5      16.7887      0.00000

 k-point    34 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.7427      0.99934
      2       5.7432      1.01197
      3      11.7664      0.00189
      4      15.4377      0.00000
      5      17.1905      0.00000

 k-point    35 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.7505      0.99933
      2       5.7196      1.01081
      3      11.1536      0.00468
      4      16.0367      0.00000
      5      17.8718      0.00000

 k-point    36 :      -0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.0617      1.00000
      2       7.8907      0.55718
      3      10.8955      0.00476
      4      16.9105      0.00000
      5      18.8319      0.00000

 k-point    37 :      -0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.6613      1.00000
      2       9.8785     -0.03103
      3      11.3826      0.00370
      4      18.0571      0.00000
      5      20.0497      0.00000

 k-point    38 :       0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       0.2426      1.00000
      2      13.4992      0.00001
      3      14.5475      0.00000
      4      14.6950      0.00000
      5      14.6950      0.00000

 k-point    39 :       0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       1.2306      1.00000
      2      11.8337      0.00164
      3      12.2107      0.00064
      4      14.3772      0.00000
      5      15.5155      0.00000

 k-point    40 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.5168      0.99999
      2       9.6421     -0.04508
      3      10.6059      0.00178
      4      14.3341      0.00000
      5      15.8283      0.00000

 k-point    41 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       4.0835      0.99846
      2       7.3704      0.87554
      3       9.5722     -0.04820
      4      14.5654      0.00000
      5      16.1934      0.00000

 k-point    42 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       5.2990      0.99754
      2       5.9147      1.02152
      3       8.9028      0.00460
      4      15.0715      0.00000
      5      16.8023      0.00000

 k-point    43 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.5485      0.99962
      2       7.5129      0.80131
      3       8.9946     -0.01586
      4      15.8531      0.00000
      5      17.6858      0.00000

 k-point    44 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.1050      1.00000
      2      10.1596     -0.01408
      3      13.7066      0.00000
      4      13.9668      0.00000
      5      13.9668      0.00000

 k-point    45 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       3.2704      0.99984
      2       8.7303      0.05813
      3      11.5753      0.00274
      4      13.8310      0.00000
      5      14.9128      0.00000

 k-point    46 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       4.6820      0.99574
      2       7.6343      0.72898
      3       9.3131     -0.05008
      4      13.9696      0.00000
      5      15.4212      0.00000

 k-point    47 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       5.9397      1.02306
      2       6.9885      1.00777
      3       7.5287      0.79247
      4      14.3828      0.00000
      5      15.9916      0.00000

 k-point    48 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       4.2804      0.99767
      2       7.2431      0.93067
      3      13.2845      0.00002
      4      13.6029      0.00000
      5      13.6029      0.00000

 k-point    49 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       5.1548      0.99583
      2       6.4773      1.05116
      3      11.3762      0.00373
      4      13.6491      0.00000
      5      14.7110      0.00000

 k-point    50 :       0.2308    0.1538    0.0769
  band No.  band energies     occupation 
      1      -2.0760      1.00000
      2      14.9960      0.00000
      3      16.1091      0.00000
      4      19.9776      0.00000
      5      21.1142      0.00000

 k-point    51 :       0.3077    0.1538    0.0769
  band No.  band energies     occupation 
      1      -1.2810      1.00000
      2      12.4247      0.00034
      3      15.2398      0.00000
      4      19.4951      0.00000
      5      20.1244      0.00000

 k-point    52 :       0.3846    0.1538    0.0769
  band No.  band energies     occupation 
      1      -0.1753      1.00000
      2       9.7090     -0.04150
      3      14.9618      0.00000
      4      18.0546      0.00000
      5      20.0411      0.00000

 k-point    53 :       0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       1.2337      1.00000
      2       7.1959      0.94831
      3      14.9967      0.00000
      4      16.8792      0.00000
      5      20.1423      0.00000

 k-point    54 :      -0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       2.9346      0.99995
      2       4.9378      0.99507
      3      15.3065      0.00000
      4      15.9987      0.00000
      5      20.4786      0.00000

 k-point    55 :       0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1      -1.0170      1.00000
      2      13.4304      0.00001
      3      14.6403      0.00000
      4      17.3722      0.00000
      5      18.5269      0.00000

 k-point    56 :       0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.0184      1.00000
      2      11.0486      0.00491
      3      13.9123      0.00000
      4      15.8110      0.00000
      5      18.9081      0.00000

 k-point    57 :       0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.2846      1.00000
      2       8.5153      0.15333
      3      13.7776      0.00000
      4      14.5501      0.00000
      5      19.0397      0.00000

 k-point    58 :      -0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.8818      0.99996
      2       6.1903      1.03888
      3      13.4070      0.00001
      4      14.1335      0.00000
      5      19.3450      0.00000

 k-point    59 :      -0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       4.0924      0.99842
      2       4.7932      0.99532
      3      12.7270      0.00013
      4      14.6161      0.00000
      5      19.9010      0.00000

 k-point    60 :      -0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.3189      1.00000
      2       6.9222      1.02093
      3      12.3198      0.00047
      4      15.4208      0.00000
      5      20.7130      0.00000

 k-point    61 :      -0.2308    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.8175      1.00000
      2       9.2797     -0.04875
      3      12.2557      0.00057
      4      16.5125      0.00000
      5      21.7206      0.00000

 k-point    62 :      -0.1538    0.2308    0.0769
  band No.  band energies     occupation 
      1      -0.3853      1.00000
      2      11.4573      0.00332
      3      12.9066      0.00007
      4      17.8780      0.00000
      5      21.5755      0.00000

 k-point    63 :       0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       0.4516      1.00000
      2      12.2492      0.00058
      3      13.3669      0.00001
      4      13.8770      0.00000
      5      17.3814      0.00000

 k-point    64 :       0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       1.6453      1.00000
      2      10.0547     -0.02000
      3      12.2314      0.00061
      4      13.0630      0.00004
      5      17.9699      0.00000

 k-point    65 :      -0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.1322      0.99990
      2       7.7126      0.67876
      3      11.1595      0.00466
      4      13.1049      0.00003
      5      18.3034      0.00000

 k-point    66 :      -0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       4.8765      0.99512
      2       5.6007      1.00565
      3      10.3547     -0.00521
      4      13.5140      0.00001
      5      18.8066      0.00000

 k-point    67 :      -0.3077    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.6996      0.99942
      2       6.8949      1.02555
      3       9.8983     -0.02977
      4      14.2278      0.00000
      5      19.5585      0.00000

 k-point    68 :      -0.2308    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.1127      1.00000
      2       8.6952      0.07155
      3      10.1941     -0.01231
      4      15.2310      0.00000
      5      20.5624      0.00000

 k-point    69 :       0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.3111      1.00000
      2      10.3443     -0.00561
      3      11.4594      0.00331
      4      12.8101      0.00010
      5      16.6076      0.00000

 k-point    70 :      -0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.6779      0.99945
      2       9.0613     -0.02750
      3       9.5476     -0.04910
      4      12.4310      0.00034
      5      17.3939      0.00000

 k-point    71 :      -0.3846    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.2810      0.99726
      2       7.2784      0.91648
      3       8.3213      0.26378
      4      12.7071      0.00014
      5      17.9246      0.00000

 k-point    72 :      -0.3077    0.3846    0.0769
  band No.  band energies     occupation 
      1       5.3594      0.99863
      2       6.7258      1.04509
      3       8.1816      0.35442
      4      13.3184      0.00001
      5      18.6217      0.00000

 k-point    73 :      -0.4615    0.4615    0.0769
  band No.  band energies     occupation 
      1       4.4814      0.99670
      2       7.4438      0.83883
      3      11.0639      0.00489
      4      12.4191      0.00035
      5      16.2191      0.00000

 k-point    74 :      -0.3846    0.4615    0.0769
  band No.  band energies     occupation 
      1       5.5471      1.00370
      2       6.8837      1.02731
      3       9.2923     -0.04931
      4      12.2333      0.00060
      5      17.2003      0.00000

 k-point    75 :       0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       1.0768      1.00000
      2      10.2739     -0.00853
      3      11.7303      0.00204
      4      14.3321      0.00000
      5      20.5089      0.00000

 k-point    76 :      -0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       2.4711      0.99999
      2       8.2853      0.28637
      3      11.2518      0.00431
      4      13.1348      0.00003
      5      21.1857      0.00000

 k-point    77 :      -0.3846    0.3077    0.1538
  band No.  band energies     occupation 
      1       4.1494      0.99822
      2       6.1209      1.03458
      3      11.4544      0.00334
      4      12.2758      0.00053
      5      21.6002      0.00000

 k-point    78 :      -0.4615    0.3846    0.1538
  band No.  band energies     occupation 
      1       2.9275      0.99995
      2       9.4846     -0.05083
      3      10.6426      0.00242
      4      11.3280      0.00396
      5      19.7555      0.00000

 k-point    79 :      -0.3846    0.3846    0.1538
  band No.  band energies     occupation 
      1       4.4888      0.99667
      2       7.6821      0.69861
      3       9.8648     -0.03191
      4      10.8265      0.00443
      5      20.6496      0.00000

 k-point    80 :      -0.3077    0.3846    0.1538
  band No.  band energies     occupation 
      1       5.6799      1.00897
      2       6.3112      1.04554
      3       9.2688     -0.04823
      4      11.2195      0.00444
      5      21.3038      0.00000

 k-point    81 :      -0.2308    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.9484      0.99888
      2       7.9069      0.54581
      3       9.3693     -0.05137
      4      12.0183      0.00106
      5      22.1081      0.00000

 k-point    82 :      -0.3846    0.4615    0.1538
  band No.  band energies     occupation 
      1       5.0829      0.99538
      2       8.0311      0.45833
      3       9.0900     -0.03168
      4      10.6519      0.00256
      5      19.3730      0.00000

 k-point    83 :      -0.3077    0.4615    0.1538
  band No.  band energies     occupation 
      1       6.3326      1.04654
      2       7.3602      0.88029
      3       7.8461      0.58840
      4      10.5584      0.00082
      5      20.4657      0.00000

 k-point    84 :      -0.3077    0.4615    0.2308
  band No.  band energies     occupation 
      1       6.0786      1.03188
      2       7.5130      0.80124
      3       8.6619      0.08497
      4       9.4647     -0.05120
      5      22.8914      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.445  14.392  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.392  24.529  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.988   0.000   0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.436   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.436   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.436
 pseudopotential strength for first ion, spin component:           2
  8.445  14.392  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.392  24.529  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.988   0.000   0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.436   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.436   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.436
 total augmentation occupancy for first ion, spin component:           1
  3.340  -0.820   0.000   0.000   0.000   0.000   0.000   0.000
 -0.820   0.270   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.097  -0.000  -0.000  -0.070   0.000   0.000
  0.000   0.000  -0.000   1.097   0.000   0.000  -0.070   0.000
  0.000   0.000   0.000   0.000   1.097   0.000  -0.000  -0.070
  0.000   0.000  -0.070  -0.000   0.000   0.005  -0.000  -0.000
  0.000   0.000   0.000  -0.070   0.000   0.000   0.005   0.000
  0.000   0.000   0.000  -0.000  -0.070   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.429   0.338   0.000   0.767
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.0018: real time    0.0019
    FORNL :  cpu time    0.3121: real time    0.3137
    STRESS:  cpu time    0.9669: real time    0.9711
    FORCOR:  cpu time    0.0640: real time    0.0646
    OFIELD:  cpu time    0.0002: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.20306    -0.20306    -0.20306
  Ewald     -24.48515   -24.48515   -24.48515     0.00000    -0.00000    -0.00000
  Hartree     0.03480     0.03480     0.03480     0.00000     0.00000     0.00000
  E(xc)      -8.55694    -8.55694    -8.55694     0.00000     0.00000     0.00000
  Local       0.33830     0.33830     0.33830    -0.00000    -0.00000    -0.00000
  n-local    19.02409    18.68424    19.01292     0.51293    -0.57868     0.50201
  augment    -1.03596    -1.03596    -1.03596     0.00000     0.00000     0.00000
  Kinetic    12.29914    10.98865    21.68714    -9.51246     8.33159    -6.16503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00929    -0.00929    -0.00929    -0.00000    -0.00000     0.00000
  in kB      -0.89989    -0.89989    -0.89989    -0.00000    -0.00000     0.00000
  external pressure =       -0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      680.00
  volume of cell :       16.54
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  2.022277613  2.022277613    -0.247245975  0.247245975  0.247245975
     2.022277613  0.000000000  2.022277613     0.247245975 -0.247245975  0.247245975
     2.022277613  2.022277613  0.000000000     0.247245975  0.247245975 -0.247245975

  length of vectors
     2.859932427  2.859932427  2.859932427     0.428242591  0.428242591  0.428242591


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.729E-16 0.728E-16 0.913E-16   0.132E-15 0.923E-16 -.106E-16   0.827E-24 0.827E-24 0.124E-23
 -----------------------------------------------------------------------------------------------
   0.758E-15 -.790E-15 -.959E-15   0.132E-15 0.923E-16 -.106E-16   0.827E-24 0.827E-24 0.124E-23
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.74613778 eV

  energy  without entropy=       -3.74336635  energy(sigma->0) =       -3.74544492
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1597531E-02-0.160E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5502316E+00 0.550E+00


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


    POTLOK:  cpu time    0.1770: real time    0.1780


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


 Steepest descent step on ions:
 trial-energy change:   -0.001598  1 .order   -0.001640   -0.003489    0.000209
  (g-gl).g = 0.349E-02      g.g   = 0.349E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.573E-66   g(Stress)= 0.349E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.93961  (harmonic =   0.94355) maximal distance =0.00000000
 next E    =    -3.746144   (d E  =  -0.00160)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    7.6878: real time    7.7274
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.429   0.338   0.000   0.767
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP MPI-rank0    70801. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        360. kBytes
   fftplans  :       3916. kBytes
   grid      :       9345. kBytes
   one-center:          6. kBytes
   wavefun   :      27174. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.440
                            User time (sec):       17.768
                          System time (sec):        0.672
                         Elapsed time (sec):       18.571
  
                   Maximum memory used (kb):    78409728.
                   Average memory used (kb):           0.
  
                          Minor page faults:        72936
                          Major page faults:            0
                 Voluntary context switches:           13
