 vasp.6.1.1 19Jun20 (build Sep 03 2020 17:30:48) complex                        
  
 executed on  VASP6.1.1-r2SCAN-MP date 2020.09.11  19:33:14
 running    4 mpi-ranks, with    4 threads/rank
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Li_sv 10Sep2004               
 POTCAR:    PAW_PBE H 15Jun2001                   
 WARNING: For LVTOT=.TRUE., VASP.5.x writes the TOTAL local potential to the
     file LOCPOT. If you want only the Hartree contributions, use LVHAR=.TRUE.
     instead. 

 POTCAR:    PAW_PBE Li_sv 10Sep2004               
   VRHFIN =Li: 1s2s2p                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   202.7858 eV,   14.9043 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Li_sv 10Sep2004                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    7.010; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.050; RWIGS  =    1.085    wigner-seitz radius (au A)                               
   ENMAX  =  499.034; ENMIN  =  374.276 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  628.945                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.728    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50       -51.8549   2.0000                                                             
     2  0  0.50        -2.8742   1.0000                                                             
     2  1  0.50        -1.3606   0.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -51.8548813     23  1.400                                                                 
     0     -2.8742052     23  1.700                                                                 
     1     -1.3605826     23  1.400                                                                 
     2     -1.3605826     23  1.400                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     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         = 22.11
 optimisation between [QCUT,QGAM] = [ 13.27, 26.53] = [ 49.28,197.12] Ry 
 Optimized for a Real-space Cutoff    1.00 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    13.266    10.506    0.66E-04    0.84E-04    0.12E-07
   0      8    13.266     8.367    0.15E-03    0.18E-03    0.26E-07
   1      7    13.266     8.983    0.18E-03    0.22E-04    0.15E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 13.34, 26.68] = [ 49.83,199.32] Ry 
 Optimized for a Real-space Cutoff    0.97 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    13.340    19.460    0.25E-03    0.20E-04    0.18E-06
   0      8    13.340    12.209    0.24E-03    0.22E-04    0.18E-06
   1      7    13.340     4.655    0.20E-03    0.40E-03    0.13E-06
  PAW_PBE Li_sv 10Sep2004               :
 energy of atom  1       EATOM= -202.7858
 kinetic energy error for atom=    0.0055 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: Li1 H1
  positions in direct lattice
  No initial velocities read in

 METAGGA = R2SCA    LMAXTAU =  6    LMIXTAU =  T

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Li1 H1
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
   2  0.500  0.500  0.500-
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0001740000
  
  Lattice vectors:
  
 A1 = (  -2.0000870000,  -2.0000870000,   0.0000000000)
 A2 = (  -2.0000870000,   0.0000000000,  -2.0000870000)
 A3 = (   0.0000000000,  -2.0000870000,  -2.0000870000)


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


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

                                     Primitive cell                                     

  volume of cell :      16.0021

  direct lattice vectors                    reciprocal lattice vectors
    -2.000087000 -2.000087000  0.000000000    -0.249989125 -0.249989125  0.249989125
    -2.000087000  0.000000000 -2.000087000    -0.249989125  0.249989125 -0.249989125
     0.000000000 -2.000087000 -2.000087000     0.249989125 -0.249989125 -0.249989125

  length of vectors
     2.828550161  2.828550161  2.828550161     0.432993867  0.432993867  0.432993867

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.500000000  0.500000000  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 

Automatic generation of k-mesh.
 generate k-points for:    8    8    8
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.707107     0.707107     0.000000     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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     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    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -0.000000    -0.000000     1.000000     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    -0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000    -0.000000     0.000000     1.000000     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     0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
   35     1.000000    90.000000    -0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000    -0.000000     0.000000    -1.000000     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     0.707107    -0.707107    -0.000000     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.707107    -0.707107    -0.000000     0.000000     0.000000     0.000000
   45     1.000000   180.000000    -0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   46    -1.000000   180.000000    -0.000000    -0.707107     0.707107     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
 TETIRR: Found     76 inequivalent tetrahedra from     3072
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     29 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000 -0.000000 -0.000000      8.000000
  0.250000 -0.000000 -0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.500000 -0.000000 -0.000000      4.000000
  0.125000  0.125000 -0.000000      6.000000
  0.250000  0.125000 -0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.250000  0.125000 -0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.250000  0.250000 -0.000000      6.000000
  0.375000  0.250000 -0.000000     24.000000
  0.500000  0.250000 -0.000000     24.000000
 -0.375000  0.250000 -0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.375000  0.375000 -0.000000      6.000000
  0.500000  0.375000 -0.000000     24.000000
 -0.375000  0.375000 -0.000000     12.000000
  0.500000  0.500000 -0.000000      3.000000
  0.375000  0.250000  0.125000     24.000000
  0.500000  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.031249 -0.031249  0.031249      8.000000
 -0.062497 -0.062497  0.062497      8.000000
 -0.093746 -0.093746  0.093746      8.000000
 -0.124995 -0.124995  0.124995      4.000000
 -0.062497  0.000000  0.000000      6.000000
 -0.093746 -0.031249  0.031249     24.000000
 -0.124995 -0.062497  0.062497     24.000000
 -0.156243 -0.093746  0.093746     24.000000
  0.062497  0.124995 -0.124995     24.000000
  0.031249  0.093746 -0.093746     24.000000
  0.000000  0.062497 -0.062497     12.000000
 -0.124995  0.000000  0.000000      6.000000
 -0.156243 -0.031249  0.031249     24.000000
 -0.187492 -0.062497  0.062497     24.000000
  0.031249  0.156243 -0.156243     24.000000
  0.000000  0.124995 -0.124995     12.000000
 -0.187492  0.000000  0.000000      6.000000
 -0.218740 -0.031249  0.031249     24.000000
 -0.000000  0.187492 -0.187492     12.000000
 -0.249989  0.000000  0.000000      3.000000
 -0.124995 -0.062497 -0.000000     24.000000
 -0.156243 -0.093746  0.031249     48.000000
  0.062497  0.124995 -0.187492     24.000000
 -0.187492 -0.062497  0.000000     24.000000
  0.031249  0.156243 -0.218740     48.000000
  0.000000  0.124995 -0.187492     24.000000
 -0.000000  0.187492 -0.249989     12.000000
  0.000000  0.124995 -0.249989      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   3647   max aug-charges    IRDMAX=  10783
   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   1
   NGX,Y,Z   is equivalent  to a cutoff of  14.11, 14.11, 14.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.21, 28.21, 28.21 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Li1 H1                                  

 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.   6.01  6.01  6.01*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  -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 = 0.13E+47 mass=  -0.183E-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 =   7.01  1.00
  Ionic Valenz
   ZVAL   =   3.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       4.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -5;   SIGMA  =   0.05  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 =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.00        53.99
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.031263  1.948804 14.469831  1.063503
  Thomas-Fermi vector in A             =   2.165402
 
 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            6
 real space projection scheme for non local part
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      680.00
  volume of cell :       16.00
      direct lattice vectors                 reciprocal lattice vectors
    -2.000087000 -2.000087000  0.000000000    -0.249989125 -0.249989125  0.249989125
    -2.000087000  0.000000000 -2.000087000    -0.249989125  0.249989125 -0.249989125
     0.000000000 -2.000087000 -2.000087000     0.249989125 -0.249989125 -0.249989125

  length of vectors
     2.828550161  2.828550161  2.828550161     0.432993867  0.432993867  0.432993867


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.002
  -0.03124864 -0.03124864  0.03124864       0.016
  -0.06249728 -0.06249728  0.06249728       0.016
  -0.09374592 -0.09374592  0.09374592       0.016
  -0.12499456 -0.12499456  0.12499456       0.008
  -0.06249728  0.00000000  0.00000000       0.012
  -0.09374592 -0.03124864  0.03124864       0.047
  -0.12499456 -0.06249728  0.06249728       0.047
  -0.15624320 -0.09374592  0.09374592       0.047
   0.06249728  0.12499456 -0.12499456       0.047
   0.03124864  0.09374592 -0.09374592       0.047
   0.00000000  0.06249728 -0.06249728       0.023
  -0.12499456  0.00000000  0.00000000       0.012
  -0.15624320 -0.03124864  0.03124864       0.047
  -0.18749184 -0.06249728  0.06249728       0.047
   0.03124864  0.15624320 -0.15624320       0.047
   0.00000000  0.12499456 -0.12499456       0.023
  -0.18749184  0.00000000  0.00000000       0.012
  -0.21874048 -0.03124864  0.03124864       0.047
   0.00000000  0.18749184 -0.18749184       0.023
  -0.24998913  0.00000000  0.00000000       0.006
  -0.12499456 -0.06249728 -0.00000000       0.047
  -0.15624320 -0.09374592  0.03124864       0.094
   0.06249728  0.12499456 -0.18749184       0.047
  -0.18749184 -0.06249728  0.00000000       0.047
   0.03124864  0.15624320 -0.21874048       0.094
   0.00000000  0.12499456 -0.18749184       0.047
   0.00000000  0.18749184 -0.24998913       0.023
   0.00000000  0.12499456 -0.24998913       0.012
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000 -0.00000000 -0.00000000       0.016
   0.25000000 -0.00000000 -0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000 -0.00000000 -0.00000000       0.008
   0.12500000  0.12500000 -0.00000000       0.012
   0.25000000  0.12500000 -0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.047
  -0.37500000  0.12500000  0.00000000       0.047
  -0.25000000  0.12500000 -0.00000000       0.047
  -0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000 -0.00000000       0.012
   0.37500000  0.25000000 -0.00000000       0.047
   0.50000000  0.25000000 -0.00000000       0.047
  -0.37500000  0.25000000 -0.00000000       0.047
  -0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000 -0.00000000       0.012
   0.50000000  0.37500000 -0.00000000       0.047
  -0.37500000  0.37500000 -0.00000000       0.023
   0.50000000  0.50000000 -0.00000000       0.006
   0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.25000000  0.12500000       0.094
  -0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
  -0.37500000  0.37500000  0.12500000       0.094
  -0.25000000  0.37500000  0.12500000       0.047
  -0.37500000  0.50000000  0.12500000       0.023
  -0.25000000  0.50000000  0.25000000       0.012
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  -2.00008700 -2.00008700 -2.00008700
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     645
 k-point   2 :   0.1250-0.0000-0.0000  plane waves:     643
 k-point   3 :   0.2500-0.0000-0.0000  plane waves:     637
 k-point   4 :   0.3750 0.0000 0.0000  plane waves:     628
 k-point   5 :   0.5000-0.0000-0.0000  plane waves:     628
 k-point   6 :   0.1250 0.1250-0.0000  plane waves:     637
 k-point   7 :   0.2500 0.1250-0.0000  plane waves:     640
 k-point   8 :   0.3750 0.1250 0.0000  plane waves:     629
 k-point   9 :   0.5000 0.1250 0.0000  plane waves:     645
 k-point  10 :  -0.3750 0.1250 0.0000  plane waves:     636
 k-point  11 :  -0.2500 0.1250-0.0000  plane waves:     637
 k-point  12 :  -0.1250 0.1250 0.0000  plane waves:     648
 k-point  13 :   0.2500 0.2500-0.0000  plane waves:     649
 k-point  14 :   0.3750 0.2500-0.0000  plane waves:     639
 k-point  15 :   0.5000 0.2500-0.0000  plane waves:     649
 k-point  16 :  -0.3750 0.2500-0.0000  plane waves:     649
 k-point  17 :  -0.2500 0.2500 0.0000  plane waves:     636
 k-point  18 :   0.3750 0.3750-0.0000  plane waves:     640
 k-point  19 :   0.5000 0.3750-0.0000  plane waves:     650
 k-point  20 :  -0.3750 0.3750-0.0000  plane waves:     660
 k-point  21 :   0.5000 0.5000-0.0000  plane waves:     636
 k-point  22 :   0.3750 0.2500 0.1250  plane waves:     642
 k-point  23 :   0.5000 0.2500 0.1250  plane waves:     648
 k-point  24 :  -0.3750 0.2500 0.1250  plane waves:     648
 k-point  25 :   0.5000 0.3750 0.1250  plane waves:     652
 k-point  26 :  -0.3750 0.3750 0.1250  plane waves:     652
 k-point  27 :  -0.2500 0.3750 0.1250  plane waves:     653
 k-point  28 :  -0.3750 0.5000 0.1250  plane waves:     642
 k-point  29 :  -0.2500 0.5000 0.2500  plane waves:     648

 maximum and minimum number of plane-waves per node :       660      628

 maximum number of plane-waves:       660
 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    39868. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        344. kBytes
   fftplans  :       1025. kBytes
   grid      :       4754. kBytes
   one-center:          4. kBytes
   wavefun   :       3741. kBytes
 
     INWAV:  cpu time    0.0005: real time    0.0064
 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       3.9999996 magnetization      -0.0000002
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          895
 BZINTS: Fermi energy:   35.744899;    4.000000 electrons
         Band energy: 0.528849E+02;  BLOECHL correction:  -32.376498
 Maximum index for augmentation-charges         2559 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.703
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0054: real time    0.0054
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     ALGO=A and IALGO=5X tend to fail with the tetrahedron method (e.g.      |
|     Bloechl's method, ISMEAR=-5, is not variational). Please switch to      |
|     IMSEAR=0-n, except for DOS calculations. For DOS calculations use       |
|     IALGO=53 after pre-converging with ISMEAR>=0.                           |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------



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


    POTLOK:  cpu time    0.3871: real time    0.7865
    SETDIJ:  cpu time    3.1393: real time    6.2945
 BZINTS: Fermi energy:    3.550229;    4.000000 electrons
         Band energy:-0.927310E+02;  BLOECHL correction:   -0.004931
    TRIAL :  cpu time    3.8117: real time    7.7909
 BZINTS: Fermi energy:    3.550229;    4.000000 electrons
         Band energy:-0.927310E+02;  BLOECHL correction:   -0.004931
    CORREC:  cpu time    0.0114: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    7.3527: real time   14.9010

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2380380E+01  (-0.2659908E+03)
 number of electron       3.9999996 magnetization      -0.0000002
 augmentation part        3.9999996 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.15744450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.62619948
  PAW double counting   =        83.80947636      -98.43192955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -92.73101439
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38038032 eV

  energy without entropy =       -2.38038032  energy(sigma->0) =       -2.38038032


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




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


 BZINTS: Fermi energy:    2.552186;    4.000000 electrons
         Band energy:-0.976030E+02;  BLOECHL correction:   -0.000000
    TRIAL :  cpu time    4.4375: real time    8.8815
 BZINTS: Fermi energy:    2.552186;    4.000000 electrons
         Band energy:-0.976030E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    0.0072: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    4.4657: real time    8.9377

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.4871969E+01  (-0.4870903E+01)
 number of electron       3.9999996 magnetization      -0.0000002
 augmentation part        3.9999996 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.15744450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.62619948
  PAW double counting   =        83.80947636      -98.43192955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -97.60298379
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -7.25234972 eV

  energy without entropy =       -7.25234972  energy(sigma->0) =       -7.25234972


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




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


 BZINTS: Fermi energy:    2.551624;    4.000000 electrons
         Band energy:-0.976661E+02;  BLOECHL correction:   -0.000000
    TRIAL :  cpu time    3.3642: real time    6.7212
 BZINTS: Fermi energy:    2.551624;    4.000000 electrons
         Band energy:-0.976661E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    0.0072: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    3.3845: real time    6.7707

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.6307325E-01  (-0.6307325E-01)
 number of electron       3.9999996 magnetization      -0.0000002
 augmentation part        3.9999996 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.15744450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.62619948
  PAW double counting   =        83.80947636      -98.43192955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -97.66605705
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31542298 eV

  energy without entropy =       -7.31542298  energy(sigma->0) =       -7.31542298


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




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


 BZINTS: Fermi energy:    2.551797;    4.000000 electrons
         Band energy:-0.976664E+02;  BLOECHL correction:   -0.000000
    TRIAL :  cpu time    4.8070: real time    9.6081
 BZINTS: Fermi energy:    2.551797;    4.000000 electrons
         Band energy:-0.976664E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    0.0072: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    4.8206: real time    9.6532

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3633191E-03  (-0.3633182E-03)
 number of electron       3.9999996 magnetization      -0.0000002
 augmentation part        3.9999996 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.15744450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.62619948
  PAW double counting   =        83.80947636      -98.43192955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -97.66642037
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31578630 eV

  energy without entropy =       -7.31578630  energy(sigma->0) =       -7.31578630


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




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


 BZINTS: Fermi energy:    2.551664;    4.000000 electrons
         Band energy:-0.976664E+02;  BLOECHL correction:   -0.000000
    TRIAL :  cpu time    3.9867: real time    7.9678
 BZINTS: Fermi energy:    2.551664;    4.000000 electrons
         Band energy:-0.976664E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    0.0073: real time    0.0177
    CHARGE:  cpu time    0.5402: real time    1.0854
    --------------------------------------------
      LOOP:  cpu time    4.5403: real time    9.0974

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.9100212E-06  (-0.9108241E-06)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9510099 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.15744450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.62619948
  PAW double counting   =        83.80947636      -98.43192955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -97.66642128
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31578721 eV

  energy without entropy =       -7.31578721  energy(sigma->0) =       -7.31578721


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




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


    POTLOK:  cpu time    0.4392: real time    0.8776
    SETDIJ:  cpu time    3.1353: real time    6.2825
    TRIAL :  cpu time    3.1745: real time    6.3359
 BZINTS: Fermi energy:    2.680967;    4.000000 electrons
         Band energy:-0.974661E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    3.088346;    4.000000 electrons
         Band energy:-0.968399E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    5.3984: real time   10.7907
    CHARGE:  cpu time    0.5490: real time    1.1072
    --------------------------------------------
      LOOP:  cpu time   12.6987: real time   25.3994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5252284E+00  (-0.2941104E-01)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9788483 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.59876885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.59125350
  PAW double counting   =        82.20467058      -97.07953207
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.41251426
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.79055882 eV

  energy without entropy =       -6.79055882  energy(sigma->0) =       -6.79055882


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




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


    POTLOK:  cpu time    0.4347: real time    0.8677
    SETDIJ:  cpu time    3.1167: real time    6.2571
    TRIAL :  cpu time    2.9787: real time    5.9342
 BZINTS: Fermi energy:    3.226379;    4.000000 electrons
         Band energy:-0.968159E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    3.343209;    4.000000 electrons
         Band energy:-0.967961E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    4.8977: real time    9.8155
    CHARGE:  cpu time    0.5729: real time    1.1276
    --------------------------------------------
      LOOP:  cpu time   12.0030: real time   24.0080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2133154E-01  (-0.5414361E-02)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9864085 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.32540452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.57367752
  PAW double counting   =        80.16955109      -95.02531682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.70872990
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81189037 eV

  energy without entropy =       -6.81189037  energy(sigma->0) =       -6.81189037


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




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


    POTLOK:  cpu time    0.4202: real time    0.8397
    SETDIJ:  cpu time    3.1093: real time    6.2192
    TRIAL :  cpu time    2.5505: real time    5.1196
 BZINTS: Fermi energy:    3.418371;    4.000000 electrons
         Band energy:-0.967971E+02;  BLOECHL correction:    0.000000
 BZINTS: Fermi energy:    3.460239;    4.000000 electrons
         Band energy:-0.967977E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    5.0196: real time   10.0304
    CHARGE:  cpu time    0.5193: real time    1.0315
    --------------------------------------------
      LOOP:  cpu time   11.6212: real time   23.2452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5268796E-02  (-0.2994118E-02)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9850757 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.23693257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.57283222
  PAW double counting   =        79.26233793      -94.11893296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.80079605
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81715917 eV

  energy without entropy =       -6.81715917  energy(sigma->0) =       -6.81715917


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




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


    POTLOK:  cpu time    0.3870: real time    0.7736
    SETDIJ:  cpu time    3.1235: real time    6.2450
    TRIAL :  cpu time    2.9696: real time    5.9379
 BZINTS: Fermi energy:    3.463314;    4.000000 electrons
         Band energy:-0.967839E+02;  BLOECHL correction:   -0.000000
 BZINTS: Fermi energy:    3.464860;    4.000000 electrons
         Band energy:-0.967755E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    5.2227: real time   10.4289
    CHARGE:  cpu time    0.5473: real time    1.1021
    --------------------------------------------
      LOOP:  cpu time   12.2523: real time   24.4915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987420E-02  (-0.4352215E-03)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9824636 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.28194531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.58569332
  PAW double counting   =        79.05960874      -93.95971418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.72812142
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82014658 eV

  energy without entropy =       -6.82014658  energy(sigma->0) =       -6.82014658


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




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


    POTLOK:  cpu time    0.4225: real time    0.8442
    SETDIJ:  cpu time    3.0791: real time    6.1897
    TRIAL :  cpu time    2.9653: real time    5.8802
 BZINTS: Fermi energy:    3.456664;    4.000000 electrons
         Band energy:-0.967547E+02;  BLOECHL correction:   -0.000000
 BZINTS: Fermi energy:    3.448011;    4.000000 electrons
         Band energy:-0.967319E+02;  BLOECHL correction:   -0.000000
    CORREC:  cpu time    4.9071: real time    9.7129
    CHARGE:  cpu time    0.5268: real time    1.0637
    --------------------------------------------
      LOOP:  cpu time   11.9026: real time   23.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4247592E-03  (-0.1606588E-03)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9805885 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.31999535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.59018041
  PAW double counting   =        79.18795027      -94.10953555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.67350339
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82057134 eV

  energy without entropy =       -6.82057134  energy(sigma->0) =       -6.82057134


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




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


    POTLOK:  cpu time    0.4115: real time    0.8243
    SETDIJ:  cpu time    3.1085: real time    6.1547
    TRIAL :  cpu time    2.9503: real time    5.8245
 BZINTS: Fermi energy:    3.438539;    4.000000 electrons
         Band energy:-0.967160E+02;  BLOECHL correction:   -0.000000
 BZINTS: Fermi energy:    3.433136;    4.000000 electrons
         Band energy:-0.967080E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    4.9496: real time    9.7415
    CHARGE:  cpu time    0.5201: real time    1.0504
    --------------------------------------------
      LOOP:  cpu time   11.9435: real time   23.6000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549779E-03  (-0.4685074E-04)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9801668 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.33264984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.58913016
  PAW double counting   =        79.30261346      -94.22622246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.65792992
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82072632 eV

  energy without entropy =       -6.82072632  energy(sigma->0) =       -6.82072632


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




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


    POTLOK:  cpu time    0.4346: real time    0.7925
    SETDIJ:  cpu time    3.0671: real time    5.2243
    TRIAL :  cpu time    2.3044: real time    3.4241
 BZINTS: Fermi energy:    3.427992;    4.000000 electrons
         Band energy:-0.966975E+02;  BLOECHL correction:   -0.000000
 BZINTS: Fermi energy:    3.426293;    4.000000 electrons
         Band energy:-0.966951E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    4.6859: real time    5.0771
    CHARGE:  cpu time    0.4740: real time    0.4740
    --------------------------------------------
      LOOP:  cpu time   10.9699: real time   15.0005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4792016E-04  (-0.9347145E-05)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9803033 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.33282996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.58792995
  PAW double counting   =        79.33165101      -94.25131400
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.66054350
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82077424 eV

  energy without entropy =       -6.82077424  energy(sigma->0) =       -6.82077424


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3808: real time    0.3830
    SETDIJ:  cpu time    3.0617: real time    3.0619
    TRIAL :  cpu time    2.2728: real time    2.2740
 BZINTS: Fermi energy:    3.422954;    4.000000 electrons
         Band energy:-0.966882E+02;  BLOECHL correction:   -0.000000
 BZINTS: Fermi energy:    3.422887;    4.000000 electrons
         Band energy:-0.966883E+02;  BLOECHL correction:    0.000000
    CORREC:  cpu time    4.4854: real time    4.4857
    EDDIAG:  cpu time    0.5691: real time    0.5822
    CHARGE:  cpu time    0.4670: real time    0.4670
    --------------------------------------------
      LOOP:  cpu time   11.2428: real time   11.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9668342E-05  (-0.1851963E-05)
 number of electron       3.9999996 magnetization      -0.0000000
 augmentation part        0.9804479 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.52703488
  Ewald energy   TEWEN  =       -94.29113762
  -Hartree energ DENC   =       -36.33123237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        17.58760748
  PAW double counting   =        79.33292788      -94.25009126
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -96.66432791
  atomic energy  EATOM  =       215.26843501
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82078391 eV

  energy without entropy =       -6.82078391  energy(sigma->0) =       -6.82078391


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


  average scaling for gradient   0.9592


 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -67.6594       2 -35.7138
 
 
 
 E-fermi :   3.4229     XC(G=0):  -8.8450     alpha+bet :-11.0731


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -45.8779      1.00000
      2      -5.6309      1.00000
      3      17.5500      0.00000
      4      19.2889      0.00000
      5      19.2889      0.00000
      6      19.2894      0.00000
      7      23.7397      0.00000
      8      23.7397      0.00000

 k-point     2 :       0.1250   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8712      1.00000
      2      -5.3498      1.00000
      3      14.9265      0.00000
      4      17.9430      0.00000
      5      18.6552      0.00000
      6      18.6556      0.00000
      7      23.6774      0.00000
      8      25.1583      0.00000

 k-point     3 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8550      1.00000
      2      -4.5480      1.00000
      3      10.4951      0.00000
      4      16.3443      0.00000
      5      17.9207      0.00000
      6      17.9211      0.00000
      7      23.2921      0.00000
      8      23.2923      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -45.8387      1.00000
      2      -3.4481      1.00000
      3       6.9836      0.00000
      4      15.2243      0.00000
      5      17.7981      0.00000
      6      17.7986      0.00000
      7      20.8361      0.00000
      8      20.8362      0.00000

 k-point     5 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8320      1.00000
      2      -2.8163      1.00000
      3       5.5275      0.00000
      4      14.8293      0.00000
      5      18.0443      0.00000
      6      18.0450      0.00000
      7      19.7152      0.00000
      8      19.7152      0.00000

 k-point     6 :       0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8690      1.00000
      2      -5.2484      1.00000
      3      15.4261      0.00000
      4      16.7798      0.00000
      5      16.7801      0.00000
      6      20.3337      0.00000
      7      20.5083      0.00000
      8      25.7894      0.00000

 k-point     7 :       0.2500    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8560      1.00000
      2      -4.5940      1.00000
      3      11.8989      0.00000
      4      14.9521      0.00000
      5      15.5537      0.00000
      6      19.7196      0.00000
      7      21.4102      0.00000
      8      24.5386      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8398      1.00000
      2      -3.5191      1.00000
      3       8.0323      0.00000
      4      13.3802      0.00000
      5      15.1563      0.00000
      6      18.5096      0.00000
      7      23.2256      0.00000
      8      24.9485      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8301      1.00000
      2      -2.5743      1.00000
      3       5.7476      0.00000
      4      12.4357      0.00000
      5      15.6243      0.00000
      6      17.4883      0.00000
      7      23.0114      0.00000
      8      23.4864      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8322      1.00000
      2      -2.8230      1.00000
      3       6.2877      0.00000
      4      12.1913      0.00000
      5      16.9493      0.00000
      6      17.0622      0.00000
      7      21.8879      0.00000
      8      24.5708      0.00000

 k-point    11 :      -0.2500    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8452      1.00000
      2      -3.9262      1.00000
      3       9.3026      0.00000
      4      12.6195      0.00000
      5      17.3737      0.00000
      6      18.9867      0.00000
      7      21.6425      0.00000
      8      25.5387      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8614      1.00000
      2      -4.8845      1.00000
      3      13.2861      0.00000
      4      13.9969      0.00000
      5      18.1532      0.00000
      6      20.1757      0.00000
      7      23.0952      0.00000
      8      23.7626      0.00000

 k-point    13 :       0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8478      1.00000
      2      -4.0630      1.00000
      3      11.1714      0.00000
      4      13.9617      0.00000
      5      13.9619      0.00000
      6      17.3361      0.00000
      7      19.5201      0.00000
      8      28.0958      0.00000

 k-point    14 :       0.3750    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8350      1.00000
      2      -3.0321      1.00000
      3       8.3752      0.00000
      4      11.5516      0.00000
      5      13.2397      0.00000
      6      18.1570      0.00000
      7      19.7234      0.00000
      8      29.0769      0.00000

 k-point    15 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8253      1.00000
      2      -1.8800      1.00000
      3       5.9814      0.00000
      4       9.6373      0.00000
      5      13.4063      0.00000
      6      17.8291      0.00000
      7      23.0220      0.00000
      8      27.8244      0.00000

 k-point    16 :      -0.3750    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8242      1.00000
      2      -1.7477      1.00000
      3       5.8345      0.00000
      4       8.7867      0.00000
      5      14.4650      0.00000
      6      17.3826      0.00000
      7      26.1589      0.00000
      8      26.8437      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -45.8324      1.00000
      2      -2.8298      1.00000
      3       8.1951      0.00000
      4       8.9923      0.00000
      5      16.3988      0.00000
      6      17.2756      0.00000
      7      24.4479      0.00000
      8      27.2848      0.00000

 k-point    18 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8269      1.00000
      2      -2.0420      1.00000
      3       6.3477      0.00000
      4      12.2011      0.00000
      5      12.2013      0.00000
      6      15.5239      0.00000
      7      19.1030      0.00000
      8      33.5259      0.00000

 k-point    19 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8204      1.00000
      2      -0.8613      1.00000
      3       4.5610      0.00000
      4      10.0477      0.00000
      5      12.0589      0.00000
      6      17.2150      0.00000
      7      19.3953      0.00000
      8      33.2808      0.00000

 k-point    20 :      -0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8193      1.00000
      2      -0.6824      1.00000
      3       4.6162      0.00000
      4       8.2570      0.00000
      5      12.8157      0.00000
      6      17.7594      0.00000
      7      22.6774      0.00000
      8      30.3974      0.00000

 k-point    21 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -45.8183      1.00000
      2      -0.1592      1.00000
      3       3.4165      0.00000
      4      11.6086      0.00000
      5      11.6088      0.00000
      6      14.9188      0.00000
      7      19.1112      0.00000
      8      37.6759      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8432      1.00000
      2      -3.7581      1.00000
      3      10.2912      0.00000
      4      11.1054      0.00000
      5      15.3090      0.00000
      6      19.3603      0.00000
      7      21.3852      0.00000
      8      24.9656      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8304      1.00000
      2      -2.5836      1.00000
      3       7.1647      0.00000
      4       9.8363      0.00000
      5      14.6168      0.00000
      6      18.3687      0.00000
      7      23.6548      0.00000
      8      25.7568      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8251      1.00000
      2      -1.8825      1.00000
      3       5.6690      0.00000
      4       9.5196      0.00000
      5      14.3586      0.00000
      6      17.9017      0.00000
      7      24.3345      0.00000
      8      27.7623      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8255      1.00000
      2      -1.8790      1.00000
      3       6.4731      0.00000
      4       9.3228      0.00000
      5      12.8975      0.00000
      6      19.0975      0.00000
      7      19.6089      0.00000
      8      29.1047      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8201      1.00000
      2      -0.9302      1.00000
      3       5.3397      0.00000
      4       7.6021      0.00000
      5      12.9988      0.00000
      6      18.6283      0.00000
      7      23.1407      0.00000
      8      28.3780      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8222      1.00000
      2      -1.3877      1.00000
      3       6.4065      0.00000
      4       7.1506      0.00000
      5      13.6684      0.00000
      6      18.3978      0.00000
      7      26.1283      0.00000
      8      26.3466      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1     -45.8182      1.00000
      2      -0.2860      1.00000
      3       4.0165      0.00000
      4       8.7250      0.00000
      5      12.1972      0.00000
      6      19.0116      0.00000
      7      19.1848      0.00000
      8      32.1917      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -45.8180      1.00000
      2      -0.4070      1.00000
      3       5.8072      0.00000
      4       5.8073      0.00000
      5      12.8328      0.00000
      6      19.2885      0.00000
      7      25.5482      0.00000
      8      25.5482      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -45.8779      1.00000
      2      -5.6309      1.00000
      3      17.5500      0.00000
      4      19.2889      0.00000
      5      19.2889      0.00000
      6      19.2894      0.00000
      7      23.7397      0.00000
      8      23.7397      0.00000

 k-point     2 :       0.1250   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8712      1.00000
      2      -5.3498      1.00000
      3      14.9265      0.00000
      4      17.9430      0.00000
      5      18.6551      0.00000
      6      18.6556      0.00000
      7      23.6774      0.00000
      8      25.1584      0.00000

 k-point     3 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8550      1.00000
      2      -4.5480      1.00000
      3      10.4951      0.00000
      4      16.3443      0.00000
      5      17.9207      0.00000
      6      17.9211      0.00000
      7      23.2921      0.00000
      8      23.2924      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -45.8387      1.00000
      2      -3.4481      1.00000
      3       6.9836      0.00000
      4      15.2243      0.00000
      5      17.7981      0.00000
      6      17.7986      0.00000
      7      20.8361      0.00000
      8      20.8362      0.00000

 k-point     5 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -45.8320      1.00000
      2      -2.8163      1.00000
      3       5.5275      0.00000
      4      14.8293      0.00000
      5      18.0443      0.00000
      6      18.0450      0.00000
      7      19.7152      0.00000
      8      19.7152      0.00000

 k-point     6 :       0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8690      1.00000
      2      -5.2484      1.00000
      3      15.4261      0.00000
      4      16.7798      0.00000
      5      16.7801      0.00000
      6      20.3337      0.00000
      7      20.5083      0.00000
      8      25.7894      0.00000

 k-point     7 :       0.2500    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8560      1.00000
      2      -4.5940      1.00000
      3      11.8989      0.00000
      4      14.9521      0.00000
      5      15.5537      0.00000
      6      19.7196      0.00000
      7      21.4102      0.00000
      8      24.5386      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8398      1.00000
      2      -3.5191      1.00000
      3       8.0323      0.00000
      4      13.3802      0.00000
      5      15.1563      0.00000
      6      18.5096      0.00000
      7      23.2256      0.00000
      8      24.9485      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8301      1.00000
      2      -2.5743      1.00000
      3       5.7476      0.00000
      4      12.4357      0.00000
      5      15.6243      0.00000
      6      17.4883      0.00000
      7      23.0114      0.00000
      8      23.4864      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8322      1.00000
      2      -2.8230      1.00000
      3       6.2877      0.00000
      4      12.1913      0.00000
      5      16.9493      0.00000
      6      17.0622      0.00000
      7      21.8879      0.00000
      8      24.5707      0.00000

 k-point    11 :      -0.2500    0.1250   -0.0000
  band No.  band energies     occupation 
      1     -45.8452      1.00000
      2      -3.9262      1.00000
      3       9.3026      0.00000
      4      12.6195      0.00000
      5      17.3737      0.00000
      6      18.9867      0.00000
      7      21.6425      0.00000
      8      25.5388      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -45.8614      1.00000
      2      -4.8845      1.00000
      3      13.2861      0.00000
      4      13.9969      0.00000
      5      18.1532      0.00000
      6      20.1757      0.00000
      7      23.0952      0.00000
      8      23.7626      0.00000

 k-point    13 :       0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8478      1.00000
      2      -4.0630      1.00000
      3      11.1714      0.00000
      4      13.9617      0.00000
      5      13.9619      0.00000
      6      17.3361      0.00000
      7      19.5201      0.00000
      8      28.0958      0.00000

 k-point    14 :       0.3750    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8350      1.00000
      2      -3.0321      1.00000
      3       8.3752      0.00000
      4      11.5516      0.00000
      5      13.2397      0.00000
      6      18.1570      0.00000
      7      19.7234      0.00000
      8      29.0782      0.00000

 k-point    15 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8253      1.00000
      2      -1.8800      1.00000
      3       5.9814      0.00000
      4       9.6373      0.00000
      5      13.4063      0.00000
      6      17.8291      0.00000
      7      23.0220      0.00000
      8      27.8244      0.00000

 k-point    16 :      -0.3750    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -45.8242      1.00000
      2      -1.7477      1.00000
      3       5.8345      0.00000
      4       8.7867      0.00000
      5      14.4650      0.00000
      6      17.3826      0.00000
      7      26.1589      0.00000
      8      26.8437      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -45.8324      1.00000
      2      -2.8298      1.00000
      3       8.1951      0.00000
      4       8.9923      0.00000
      5      16.3988      0.00000
      6      17.2756      0.00000
      7      24.4479      0.00000
      8      27.2848      0.00000

 k-point    18 :       0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8269      1.00000
      2      -2.0420      1.00000
      3       6.3477      0.00000
      4      12.2011      0.00000
      5      12.2013      0.00000
      6      15.5239      0.00000
      7      19.1030      0.00000
      8      33.5266      0.00000

 k-point    19 :       0.5000    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8204      1.00000
      2      -0.8613      1.00000
      3       4.5610      0.00000
      4      10.0477      0.00000
      5      12.0589      0.00000
      6      17.2150      0.00000
      7      19.3953      0.00000
      8      33.2807      0.00000

 k-point    20 :      -0.3750    0.3750   -0.0000
  band No.  band energies     occupation 
      1     -45.8193      1.00000
      2      -0.6824      1.00000
      3       4.6162      0.00000
      4       8.2570      0.00000
      5      12.8157      0.00000
      6      17.7594      0.00000
      7      22.6774      0.00000
      8      30.3974      0.00000

 k-point    21 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -45.8183      1.00000
      2      -0.1592      1.00000
      3       3.4165      0.00000
      4      11.6086      0.00000
      5      11.6088      0.00000
      6      14.9188      0.00000
      7      19.1112      0.00000
      8      37.5166      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8432      1.00000
      2      -3.7581      1.00000
      3      10.2912      0.00000
      4      11.1054      0.00000
      5      15.3090      0.00000
      6      19.3603      0.00000
      7      21.3852      0.00000
      8      24.9656      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8304      1.00000
      2      -2.5836      1.00000
      3       7.1647      0.00000
      4       9.8363      0.00000
      5      14.6168      0.00000
      6      18.3687      0.00000
      7      23.6549      0.00000
      8      25.7570      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -45.8251      1.00000
      2      -1.8825      1.00000
      3       5.6690      0.00000
      4       9.5196      0.00000
      5      14.3586      0.00000
      6      17.9017      0.00000
      7      24.3345      0.00000
      8      27.7622      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8255      1.00000
      2      -1.8790      1.00000
      3       6.4731      0.00000
      4       9.3228      0.00000
      5      12.8975      0.00000
      6      19.0975      0.00000
      7      19.6089      0.00000
      8      29.1046      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8201      1.00000
      2      -0.9302      1.00000
      3       5.3397      0.00000
      4       7.6021      0.00000
      5      12.9988      0.00000
      6      18.6283      0.00000
      7      23.1407      0.00000
      8      28.3781      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1     -45.8222      1.00000
      2      -1.3876      1.00000
      3       6.4065      0.00000
      4       7.1506      0.00000
      5      13.6684      0.00000
      6      18.3978      0.00000
      7      26.1283      0.00000
      8      26.3466      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1     -45.8182      1.00000
      2      -0.2860      1.00000
      3       4.0165      0.00000
      4       8.7250      0.00000
      5      12.1972      0.00000
      6      19.0116      0.00000
      7      19.1848      0.00000
      8      32.1916      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -45.8180      1.00000
      2      -0.4070      1.00000
      3       5.8072      0.00000
      4       5.8073      0.00000
      5      12.8328      0.00000
      6      19.2885      0.00000
      7      25.5482      0.00000
      8      25.5482      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
-40.918   2.859   0.000  -0.000   0.000
  2.859  -9.147   0.000  -0.000   0.000
  0.000   0.000   1.419   0.000   0.000
 -0.000  -0.000   0.000   1.419   0.000
  0.000   0.000   0.000   0.000   1.419
 pseudopotential strength for first ion, spin component:           2
-40.918   2.859   0.000  -0.000   0.000
  2.859  -9.147   0.000  -0.000   0.000
  0.000   0.000   1.419   0.000   0.000
 -0.000  -0.000   0.000   1.419   0.000
  0.000   0.000   0.000   0.000   1.419
 total augmentation occupancy for first ion, spin component:           1
  1.999  -0.039   0.000   0.000   0.000
 -0.039   0.620   0.000   0.000   0.000
  0.000   0.000   0.009   0.000  -0.000
  0.000   0.000   0.000   0.009  -0.000
  0.000   0.000  -0.000  -0.000   0.009
 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


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.017   0.019   0.000   2.036
    2        0.557   0.002   0.000   0.558
--------------------------------------------------
tot          2.574   0.020   0.000   2.594
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    FORLOC:  cpu time    0.0049: real time    0.0067
    FORNL :  cpu time    0.4319: real time    0.4342
    STRESS:  cpu time    7.4693: real time    7.4773
    OFIELD:  cpu time    0.0008: real time    0.0113

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.52703     2.52703     2.52703
  Ewald     -31.43039   -31.43039   -31.43039    -0.00000    -0.00000     0.00000
  Hartree    12.11001    12.11001    12.11001     0.00000     0.00000     0.00000
  E(xc)     -17.27403   -17.44786   -17.40599     0.13594    -0.13759    -0.09086
  Local     -15.18664   -15.18664   -15.18664    -0.00004    -0.00004    -0.00004
  n-local   -17.18408   -18.12809   -18.29638     0.17369    -0.10012    -0.09696
  augment    18.34243    18.34243    18.34243     0.00045     0.00045     0.00045
  Kinetic    50.59117    47.50095    48.50442     3.77138    -3.86262    -2.57994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01751    -0.01751    -0.01751     0.00000    -0.00000    -0.00000
  in kB      -1.75306    -1.75306    -1.75306     0.00000    -0.00000    -0.00000
  external pressure =       -1.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      680.00
  volume of cell :       16.00
      direct lattice vectors                 reciprocal lattice vectors
    -2.000087000 -2.000087000  0.000000000    -0.249989125 -0.249989125  0.249989125
    -2.000087000  0.000000000 -2.000087000    -0.249989125  0.249989125 -0.249989125
     0.000000000 -2.000087000 -2.000087000     0.249989125 -0.249989125 -0.249989125

  length of vectors
     2.828550161  2.828550161  2.828550161     0.432993867  0.432993867  0.432993867


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.419E-14 0.355E-14 0.413E-14   0.883E-16 -.139E-15 0.427E-15   0.317E-23 0.417E-23 0.417E-23
   0.218E-13 0.535E-13 -.322E-13   -.630E-17 -.887E-16 -.265E-15   0.104E-24 0.439E-24 0.439E-24
 -----------------------------------------------------------------------------------------------
   0.260E-13 0.571E-13 -.280E-13   0.820E-16 -.228E-15 0.162E-15   0.328E-23 0.461E-23 0.461E-23
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
     -2.00009     -2.00009     -2.00009         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  =        -6.82078391 eV

  energy  without entropy=       -6.82078391  energy(sigma->0) =       -6.82078391
 


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


    POTLOK:  cpu time    3.4488: real time    3.4529


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


 stress matrix after NEB project (eV)
     -0.01751     -0.00000     -0.00000
      0.00000     -0.01751      0.00000
      0.00000     -0.00000     -0.01751
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.030327    0.017509


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  135.0725: real time  236.2688
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.017   0.019   0.000   2.036
    2        0.557   0.002   0.000   0.558
--------------------------------------------------
tot          2.574   0.020   0.000   2.594
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
 BZINTS: Fermi energy:    3.416284;    4.000000 electrons
         Band energy:-0.966666E+02;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0    39868. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        344. kBytes
   fftplans  :       1025. kBytes
   grid      :       4754. kBytes
   one-center:          4. kBytes
   wavefun   :       3741. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      147.068
                            User time (sec):      142.207
                          System time (sec):        4.861
                         Elapsed time (sec):      256.929
  
                   Maximum memory used (kb):      192528.
                   Average memory used (kb):           0.
  
                          Minor page faults:        42280
                          Major page faults:           79
                 Voluntary context switches:         2304
 
 PROFILE, used timers:     307
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          256.943307                                1   1
    2      crpa_reader                           0.074038                              1   2
    3      M_bcast_d                             0.580105                             99   2
    4      brgrid                                0.000271                              1   2
    5      fft3d_mpi                             0.370328                             39   2
    6        fftbas_plan_mpi                       0.365687                           39   3
    7          dfftw_execute                         0.022058                        117   4
    8          map_forward                           0.186039                         46   4
    9            map_gather                            0.001424                       37   5
   10            m_alltoallv_z                         0.182221                       37   5
   11            map_scatter                           0.001955                       37   5
   12          map_backward                          0.140152                         32   4
   13            map_gather                            0.001203                       22   5
   14            m_alltoallv_z                         0.137349                       22   5
   15            map_scatter                           0.001371                       22   5
   16      M_sumb_d                              2.311241                            581   2
   17      rspher_all                            0.015968                              2   2
   18      M_bcast_z                             1.568212                            464   2
   19      densta                                0.351424                             28   2
   20      setdij_                               0.080658                             19   2
   21        M_sumb_d                              0.030916                           19   3
   22      vectorpot                             0.000032                              1   2
   23      phaser                                0.121527                             29   2
   24      rpro_isp                              0.152852                             29   2
   25        fftwav_mpi                            0.136315                          116   3
   26          fftwav                                0.130307                        116   4
   27            fft3d                                 0.114129                      116   5
   28        rpromu                                0.015174                           58   3
   29          crrexp_mul_wave                       0.006757                        928   4
   30      orthch                                0.095171                              1   2
   31        overl                                 0.000625                           58   3
   32        redis_proj                            0.051383                          174   3
   33          M_alltoall_d                          0.050365                        348   4
   34        redis_pw                              0.025625                          116   3
   35          M_alltoall_d                          0.024555                        232   4
   36        orth1                                 0.004051                           58   3
   37        M_sumb_d                              0.006127                           58   3
   38        choleski                              0.001100                           58   3
   39        lincom                                0.004731                           58   3
   40      redis_pw_over_bands                   0.000001                              1   2
   41      potlok                                0.780006                             19   2
   42        fft3d_mpi                             0.453438                          190   3
   43          fftbas_plan_mpi                       0.435463                        190   4
   44            dfftw_execute                         0.068624                      570   5
   45            map_forward                           0.210658                      228   5
   46              map_gather                            0.006728                    152   6
   47              m_alltoallv_z                         0.192280                    152   6
   48              map_scatter                           0.010250                    152   6
   49            map_backward                          0.122403                      152   5
   50              map_gather                            0.006275                     76   6
   51              m_alltoallv_z                         0.107178                     76   6
   52              map_scatter                           0.007990                     76   6
   53        M_sumb_d                              0.048540                           19   3
   54        M_bcast_d                             0.141877                           38   3
   55      potlok_metagga                       12.953334                             19   2
   56        fft3d_mpi                             1.684267                          722   3
   57          fftbas_plan_mpi                       1.592635                        722   4
   58            dfftw_execute                         0.283958                     2166   5
   59            map_forward                           0.542362                      912   5
   60              map_gather                            0.028797                    532   6
   61              m_alltoallv_z                         0.465760                    532   6
   62              map_scatter                           0.042304                    532   6
   63            map_backward                          0.624333                      532   5
   64              map_gather                            0.021177                    266   6
   65              m_alltoallv_z                         0.560074                    266   6
   66              map_scatter                           0.039876                    266   6
   67        M_sumb_d                              0.022408                           57   3
   68        M_bcast_d                             0.390697                           76   3
   69      set_dd_paw                           98.482252                             18   2
   70        set_rsgf_all                          0.001997                           18   3
   71        M_sumb_d                             98.470952                          126   3
   72      eddav                                40.917025                              5   2
   73        phaser                                0.614524                          290   3
   74        redis_proj                           12.248476                         7772   3
   75          M_alltoall_d                         12.124126                       8352   4
   76        redis_pw                              7.237101                         6264   3
   77          M_alltoall_d                          7.084120                       6844   4
   78        w1_copy                               0.111991                         6264   3
   79        fftwav_mpi                            1.877589                         3596   3
   80          fftwav                                1.866579                       3596   4
   81            fft3d                                 1.684233                     3596   5
   82        eccp_tau                              2.311986                          580   3
   83          kinhamil_tau                          2.239459                        580   4
   84            fftext_mpi                            1.212228                     2320   5
   85              fft3d_mpi                             1.167266                   2320   6
   86                fft3d                                 1.157493                 2320   7
   87            fftwav_mpi                            0.889910                     1740   5
   88              fftwav                                0.884673                   1740   6
   89                fft3d                                 0.794176                 1740   7
   90        truncate_high_frequency_w1            0.001998                         2668   3
   91        setup_precond                         0.009154                          580   3
   92        M_sumb_d                              1.934737                         3137   3
   93        hamiltmu_tau                         11.060898                         1044   3
   94          vhamil                                0.141973                       2088   4
   95          raccmu_                               0.441613                       1044   4
   96            overl1                                0.009967                     2088   5
   97            racc0mu                               0.418004                     1044   5
   98              gemm                                  0.180253                   8352   6
   99              crrexp_mul_work_add                   0.175138                  16704   6
  100          kinhamil_tau                         10.416484                       2088   4
  101            fftext_mpi                            6.470372                     8352   5
  102              fft3d_mpi                             6.170316                   8352   6
  103                fft3d                                 6.114674                 8352   7
  104            fftwav_mpi                            3.307614                     6264   5
  105              fftwav                                3.288443                   6264   6
  106                fft3d                                 2.945328                 6264   7
  107        overl                                 0.095716                         3596   3
  108        orth1                                 0.444550                         2842   3
  109        M_bcast_z                             0.458055                         1044   3
  110        M_bcast_d                             0.269120                         1044   3
  111        apply_precond                         0.027726                         1508   3
  112        w1_projall                            0.210047                          754   3
  113          rpromu                                0.196610                        754   4
  114            crrexp_mul_wave                       0.092052                    12064   5
  115      set_charge                            2.051071                             17   2
  116        soft_charge                           1.297107                           17   3
  117          fftwav_mpi                            0.704820                        986   4
  118            fftwav                                0.690871                      986   5
  119              fft3d                                 0.639992                    986   6
  120          pw_charge                             0.162465                        986   4
  121          M_sumb_d                              0.240291                         34   4
  122          fft3d_mpi                             0.120232                         34   4
  123            fftbas_plan_mpi                       0.113570                       34   5
  124              dfftw_execute                         0.033306                    102   6
  125              map_backward                          0.067501                     68   6
  126                map_gather                            0.001634                   68   7
  127                m_alltoallv_z                         0.064143                   68   7
  128                map_scatter                           0.001244                   68   7
  129        M_sumb_d                              0.212897                           34   3
  130        depsum                                0.018700                           17   3
  131          M_sumb_d                              0.013621                         17   4
  132        fft3d_mpi                             0.176012                           34   3
  133          fftbas_plan_mpi                       0.173631                         34   4
  134            dfftw_execute                         0.032902                      102   5
  135            map_backward                          0.134081                       68   5
  136              map_gather                            0.002714                     34   6
  137              m_alltoallv_z                         0.127187                     34   6
  138              map_scatter                           0.003729                     34   6
  139      set_kineden                          14.256628                             17   2
  140        fftwav_mpi                            9.021511                        11832   3
  141          fftwav                                8.996021                      11832   4
  142            fft3d                                 7.934722                    11832   5
  143        M_sumb_d                              1.302192                           68   3
  144        fft3d_mpi                             0.319974                           68   3
  145          fftbas_plan_mpi                       0.311493                         68   4
  146            dfftw_execute                         0.030225                      204   5
  147            map_backward                          0.023624                       68   5
  148              map_gather                            0.001648                     68   6
  149              m_alltoallv_z                         0.020324                     68   6
  150              map_scatter                           0.001161                     68   6
  151            map_forward                           0.242985                       68   5
  152              map_gather                            0.004248                     34   6
  153              m_alltoallv_z                         0.234729                     34   6
  154              map_scatter                           0.003545                     34   6
  155      edwav                                46.651015                             16   2
  156        M_sumb_d                              0.317011                         1904   3
  157        overl                                 0.020859                         1856   3
  158        phaser                                0.992606                          464   3
  159        redis_proj                            7.819489                        10208   3
  160          M_alltoall_d                          7.744271                      17632   4
  161        redis_pw                              5.273407                         5104   3
  162          M_alltoall_d                          5.195362                       6496   4
  163        fftwav_mpi                            1.005029                         1856   3
  164          fftwav                                0.998054                       1856   4
  165            fft3d                                 0.907409                     1856   5
  166        hamilt_local_tau                      3.461810                          928   3
  167          vhamil                                0.065120                        928   4
  168          kinhamil_tau                          3.385629                        928   4
  169            fftext_mpi                            1.766140                     3712   5
  170              fft3d_mpi                             1.694480                   3712   6
  171                fft3d                                 1.679104                 3712   7
  172            fftwav_mpi                            1.395467                     2784   5
  173              fftwav                                1.387636                   2784   6
  174                fft3d                                 1.229184                 2784   7
  175        orth1                                 0.194076                          464   3
  176        racc0                                 0.180623                          928   3
  177          crrexp_mul_work_add                   0.065860                       7424   4
  178        fftext_mpi                            0.603508                          928   3
  179          fft3d_mpi                             0.569402                        928   4
  180            fft3d                                 0.562062                      928   5
  181        rpro1                                 0.163738                          928   3
  182          crrexp_mul_wave                       0.049230                       7424   4
  183        eccp_tau                             15.598506                         2784   3
  184          kinhamil_tau                         15.210611                       2784   4
  185            fftext_mpi                            7.778325                    11136   5
  186              fft3d_mpi                             7.528837                  11136   6
  187                fft3d                                 7.441185                11136   7
  188            fftwav_mpi                            6.038115                     8352   5
  189              fftwav                                6.013362                   8352   6
  190                fft3d                                 5.412456                 8352   7
  191        w1_dscal                              0.074564                          928   3
  192        pdssyex_zheevx                        7.455110                          928   3
  193          FERMAT_RAZOR                          0.000014                          1   4
  194        lincom                                0.137238                         1856   3
  195        orthch                                1.413315                           16   3
  196          overl                                 0.008329                        928   4
  197          redis_proj                            1.076254                       2784   4
  198            M_alltoall_d                          1.060717                     5568   5
  199          orth1                                 0.037187                        928   4
  200          M_sumb_d                              0.048604                        928   4
  201          choleski                              0.088673                        928   4
  202          lincom                                0.133375                        928   4
  203        redis_pw_over_bands                   0.094599                           16   3
  204          redis_pw_all                          0.094548                         16   4
  205            redis_pw                              0.092536                      928   5
  206              M_alltoall_d                          0.084762                   1856   6
  207      eddiag                                7.142966                              9   2
  208        fftwav_mpi                            0.763903                         1044   3
  209          fftwav                                0.760878                       1044   4
  210            fft3d                                 0.712911                     1044   5
  211        eccp_tau                              5.802452                          928   3
  212          kinhamil_tau                          5.620920                        928   4
  213            fftext_mpi                            2.709126                     3712   5
  214              fft3d_mpi                             2.624660                   3712   6
  215                fft3d                                 2.610419                 3712   7
  216            fftwav_mpi                            2.553915                     2784   5
  217              fftwav                                2.531296                   2784   6
  218                fft3d                                 2.268370                 2784   7
  219        M_sumb_d                              0.041545                          124   3
  220        overl                                 0.000734                           58   3
  221        redis_proj                            0.005015                          174   3
  222          M_alltoall_d                          0.004001                        348   4
  223        hamilt_local_tau                      0.394922                          116   3
  224          vhamil                                0.007126                        116   4
  225          kinhamil_tau                          0.387067                        116   4
  226            fftext_mpi                            0.207015                      464   5
  227              fft3d_mpi                             0.199636                    464   6
  228                fft3d                                 0.198080                  464   7
  229            fftwav_mpi                            0.155081                      348   5
  230              fftwav                                0.154282                    348   6
  231                fft3d                                 0.137559                  348   7
  232        redis_pw                              0.009770                          174   3
  233          M_alltoall_d                          0.007486                        348   4
  234        orth1                                 0.005113                           58   3
  235        shift_bands_between_low_high          0.001136                           58   3
  236        pdssyex_zheevx                        0.077903                           58   3
  237        lincom                                0.005428                           58   3
  238      rotate_active_occupied_orbital        0.001024                              1   2
  239      sphpro_fast                           0.242874                              2   2
  240        M_sumb_d                              0.049428                            5   3
  241      force_and_stress                     11.032958                              1   2
  242        forloc                                0.005386                            1   3
  243          M_sumb_d                              0.000038                          1   4
  244        fornlr                                0.417189                            1   3
  245          rspher_all                            0.013788                          3   4
  246          phaser                                0.184294                         87   4
  247          rpro_isp                              0.216776                         87   4
  248            fftwav_mpi                            0.169630                      348   5
  249              fftwav                                0.168680                    348   6
  250                fft3d                                 0.150554                  348   7
  251            rpromu                                0.043606                      174   5
  252              crrexp_mul_wave                       0.019434                   2784   6
  253          M_sumb_d                              0.000030                          1   4
  254        fordep                                0.014479                            1   3
  255          setdij_                               0.014383                          6   4
  256            M_sumb_d                              0.000772                        6   5
  257        setdij_                               0.047287                           20   3
  258          M_sumb_d                              0.001342                         20   4
  259        set_dd_magatom                        0.001846                            1   3
  260        set_dd_paw                            3.052976                            1   3
  261          set_rsgf_all                          0.000001                          1   4
  262          M_sumb_d                              3.052860                          7   4
  263        strkin                                0.003379                            1   3
  264          M_sumb_d                              0.000084                          1   4
  265        strelo                                0.006242                            1   3
  266          M_sumb_d                              0.000039                          2   4
  267        strnlr                                1.242755                            1   3
  268          rspher_all                            0.039611                          9   4
  269          phaser                                0.550936                        261   4
  270          rpro_isp                              0.645785                        261   4
  271            fftwav_mpi                            0.505458                     1044   5
  272              fftwav                                0.502671                   1044   6
  273                fft3d                                 0.448203                 1044   7
  274            rpromu                                0.130588                      522   5
  275              crrexp_mul_wave                       0.060345                   8352   6
  276          M_sumb_d                              0.000031                          1   4
  277        stretau                               6.176104                            1   3
  278          set_kineden                           6.151454                         19   4
  279            fftwav_mpi                            5.549262                    13224   5
  280              fftwav                                5.523852                  13224   6
  281                fft3d                                 4.956077                13224   7
  282            M_sumb_d                              0.035462                       40   5
  283            fft3d_mpi                             0.057173                       76   5
  284              fftbas_plan_mpi                       0.048300                     76   6
  285                dfftw_execute                         0.020255                  228   7
  286                map_backward                          0.006675                   76   7
  287                  map_gather                            0.001738                 76   8
  288                  m_alltoallv_z                         0.003364                 76   8
  289                  map_scatter                           0.001111                 76   8
  290                map_forward                           0.011050                   76   7
  291                  map_gather                            0.002523                 38   8
  292                  m_alltoallv_z                         0.004533                 38   8
  293                  map_scatter                           0.003597                 38   8
  294          fft3d_mpi                             0.017875                         19   4
  295            fftbas_plan_mpi                       0.016278                       19   5
  296              dfftw_execute                         0.006720                     57   6
  297              map_forward                           0.006020                     38   6
  298                map_gather                            0.001452                   19   7
  299                m_alltoallv_z                         0.002454                   19   7
  300                map_scatter                           0.001909                   19   7
  301          M_sumb_d                              0.000536                         18   4
  302        M_bcast_d                             0.000076                            2   3
  303      set_dd_magatom                        0.000002                              1   2
  304      fftwav_mpi                            0.304464                            348   2
  305        fftwav                                0.303586                          348   3
  306          fft3d                                 0.270411                        348   4
  307      lprj_proall                           0.000008                              1   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 M_sumb_d                              108.141705        7208
 fft3d                                  50.368732       87290
 M_alltoall_d                           33.379765       48024
 total_time                             16.405852           1
 potlok_metagga                         10.855962          19
 pdssyex_zheevx                          7.532999         986
 set_kineden                             4.122508          36
 fftwav                                  3.595477       56666
 kinhamil_tau                            2.776861        7424
 phaser                                  2.463888        1131
 m_alltoallv_z                           2.101596        1422
 M_bcast_z                               2.026266        1508
 eddav                                   2.003358           5
 edwav                                   1.845525          16
 M_bcast_d                               1.381874        1259
 fftext_mpi                              0.792116       30624
 orth1                                   0.684977        4350
 eccp_tau                                0.641955        4292
 dfftw_execute                           0.498046        3546
 densta                                  0.351424          28
 set_charge                              0.346354          17
 fft3d_mpi                               0.333824       31806
 lincom                                  0.280772        2900
 redis_pw                                0.242155       12586
 fftbas_plan_mpi                         0.241128        1182
 crrexp_mul_work_add                     0.240997       24128
 crrexp_mul_wave                         0.227819       31552
 redis_proj                              0.217137       21112
 vhamil                                  0.214220        3132
 rpromu                                  0.207389        1508
 sphpro_fast                             0.193446           2
 gemm                                    0.180253        8352
 fftwav_mpi                              0.176893       56666
 pw_charge                               0.162465         986
 potlok                                  0.136151          19
 overl                                   0.126262        6496
 map_scatter                             0.120042        1422
 racc0                                   0.114764         928
 rpro1                                   0.114508         928
 w1_copy                                 0.111991        6264
 setdij_                                 0.109298          45
 choleski                                0.089773         986
 map_gather                              0.081562        1422
 w1_dscal                                0.074564         928
 crpa_reader                             0.074038           1
 rspher_all                              0.069366          14
 soft_charge                             0.069299          17
 force_and_stress                        0.065239           1
 racc0mu                                 0.062613        1044
 hamiltmu_tau                            0.060828        1044
 eddiag                                  0.035047           9
 apply_precond                           0.027726        1508
 orthch                                  0.022422          17
 rpro_isp                                0.014643         377
 raccmu_                                 0.013643        1044
 w1_projall                              0.013436         754
 hamilt_local_tau                        0.011789        1044
 overl1                                  0.009967        2088
 set_dd_paw                              0.009418          19
 setup_precond                           0.009154         580
 map_forward                             0.008405        1368
 strnlr                                  0.006392           1
 map_backward                            0.006278         996
 stretau                                 0.006238           1
 strelo                                  0.006203           1
 forloc                                  0.005348           1
 depsum                                  0.005079          17
 strkin                                  0.003295           1
 fornlr                                  0.002301           1
 redis_pw_all                            0.002011          16
 set_rsgf_all                            0.001998          19
 truncate_high_frequency_w1              0.001998        2668
 set_dd_magatom                          0.001848           2
 shift_bands_between_low_high            0.001136          58
 rotate_active_occupied_orbital          0.001024           1
 brgrid                                  0.000271           1
 fordep                                  0.000096           1
 redis_pw_over_bands                     0.000052          17
 vectorpot                               0.000032           1
 FERMAT_RAZOR                            0.000014           1
 lprj_proall                             0.000008           1
 ---------------------------------------------------------------
  summed up times    256.943307161331     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            256.943307           1
 M_sumb_d                              108.141705        7208
 set_dd_paw                            101.535228          19
 fft3d                                  50.368732       87290
 edwav                                  46.651015          16
 eddav                                  40.917025           5
 kinhamil_tau                           37.260170        7424
 fftwav_mpi                             34.378083       56666
 fftwav                                 34.201191       56666
 M_alltoall_d                           33.379765       48024
 eccp_tau                               23.712945        4292
 fft3d_mpi                              23.153898       31806
 redis_proj                             21.200616       21112
 fftext_mpi                             20.746714       30624
 set_kineden                            20.408082          36
 potlok_metagga                         12.953334          19
 redis_pw                               12.638440       12586
 hamiltmu_tau                           11.060898        1044
 force_and_stress                       11.032958           1
 pdssyex_zheevx                          7.533013         986
 eddiag                                  7.142966           9
 stretau                                 6.176104           1
 hamilt_local_tau                        3.856731        1044
 fftbas_plan_mpi                         3.057057        1182
 phaser                                  2.463888        1131
 m_alltoallv_z                           2.101596        1422
 set_charge                              2.051071          17
 M_bcast_z                               2.026266        1508
 orthch                                  1.508486          17
 M_bcast_d                               1.381874        1259
 soft_charge                             1.297107          17
 strnlr                                  1.242755           1
 map_forward                             1.199114        1368
 map_backward                            1.118769         996
 rpro_isp                                1.015413         377
 potlok                                  0.780006          19
 orth1                                   0.684977        4350
 dfftw_execute                           0.498046        3546
 raccmu_                                 0.441613        1044
 racc0mu                                 0.418004        1044
 fornlr                                  0.417189           1
 rpromu                                  0.385978        1508
 densta                                  0.351424          28
 lincom                                  0.280772        2900
 sphpro_fast                             0.242874           2
 crrexp_mul_work_add                     0.240997       24128
 crrexp_mul_wave                         0.227819       31552
 vhamil                                  0.214220        3132
 w1_projall                              0.210047         754
 racc0                                   0.180623         928
 gemm                                    0.180253        8352
 rpro1                                   0.163738         928
 pw_charge                               0.162465         986
 setdij_                                 0.142329          45
 overl                                   0.126262        6496
 map_scatter                             0.120042        1422
 w1_copy                                 0.111991        6264
 redis_pw_over_bands                     0.094600          17
 redis_pw_all                            0.094548          16
 choleski                                0.089773         986
 map_gather                              0.081562        1422
 w1_dscal                                0.074564         928
 crpa_reader                             0.074038           1
 rspher_all                              0.069366          14
 apply_precond                           0.027726        1508
 depsum                                  0.018700          17
 fordep                                  0.014479           1
 overl1                                  0.009967        2088
 setup_precond                           0.009154         580
 strelo                                  0.006242           1
 forloc                                  0.005386           1
 strkin                                  0.003379           1
 set_rsgf_all                            0.001998          19
 truncate_high_frequency_w1              0.001998        2668
 set_dd_magatom                          0.001848           2
 shift_bands_between_low_high            0.001136          58
 rotate_active_occupied_orbital          0.001024           1
 brgrid                                  0.000271           1
 vectorpot                               0.000032           1
 FERMAT_RAZOR                            0.000014           1
 lprj_proall                             0.000008           1
 ---------------------------------------------------------------
 
Profiling took   0.470733  0.216449  0.005173  0.004633 seconds
Profiling took   0.436317 seconds
