 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  01:04:57
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE C_h_GW 23May2013              
 POTCAR:    PAW_PBE O_h_GW 22May2013              
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C_h_GW 23May2013              
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C_h_GW 23May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  741.689; ENMIN  =  556.267 eV                                      
   RCLOC  =    0.804    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1782.225                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.162    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
     4  3  2.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508457     23  1.000                                             
     0     81.6349560     23  1.000                                             
     0    204.0873900     23  1.000                                             
     1     -5.2854382     23  1.100                                             
     1    204.0873900     23  1.100                                             
     1    380.9631280     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    204.0873900     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE O_h_GW 22May2013              
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O_h_GW 22May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  765.519; ENMIN  =  574.139 eV                                      
   RCLOC  =    0.907    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1673.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.125    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
     4  3  2.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615316     23  1.000                                             
     0     40.8174780     23  1.000                                             
     0    544.2330400     23  1.000                                             
     1     -9.0304908     23  1.100                                             
     1    163.2699120     23  1.100                                             
     1    435.3864320     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    163.2699120     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H_h_GW 21Apr2008                                            
   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  =    0.800    outmost cutoff radius                                   
   RWIGS  =    1.100; RWIGS  =    0.582    wigner-seitz radius (au A)           
   ENMAX  =  700.000; ENMIN  =  350.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1000.000                                                            
   RMAX   =    0.819    core radius for proj-oper                               
   RAUG   =    1.000    factor for augmentation sphere                          
   RDEP   =    0.817    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    3 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
     3  2  1.50        13.6058   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927495     23  0.800                                             
     0      6.8029130     23  0.800                                             
     1     -4.0817478     23  0.800                                             
     1    108.8466080     23  0.800                                             
     2     81.6349560     23  0.800                                             
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 17.44, 35.23] = [ 85.21,347.56] Ry 
 Optimized for a Real-space Cutoff    0.85 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    17.444     6.079    0.13E-04    0.83E-05    0.11E-07
   0      9    17.444     8.448    0.76E-04    0.80E-04    0.79E-07
   0      9    17.444    93.958    0.39E-04    0.14E-03    0.43E-06
   1      8    17.444     2.481    0.85E-05    0.43E-04    0.37E-07
   1      8    17.444     1.887    0.51E-04    0.19E-03    0.12E-06
   1      8    17.444     2.117    0.33E-03    0.41E-03    0.97E-06
   2      8    17.444     1.845    0.22E-03    0.12E-03    0.20E-06
   2      8    17.444     2.455    0.45E-03    0.22E-03    0.32E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 17.44, 35.23] = [ 85.21,347.56] Ry 
 Optimized for a Real-space Cutoff    0.87 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    17.444     6.557    0.15E-03    0.23E-03    0.49E-06
   0      9    17.444     3.763    0.16E-03    0.25E-03    0.57E-06
   0      9    17.444     0.493    0.74E-04    0.13E-03    0.47E-06
   1      9    17.444     1.858    0.47E-04    0.24E-03    0.44E-06
   1      9    17.444     1.158    0.42E-04    0.29E-03    0.20E-06
   1      9    17.444     1.166    0.99E-04    0.27E-03    0.66E-06
   2      8    17.444     3.124    0.34E-03    0.25E-03    0.43E-06
   2      8    17.444     2.755    0.28E-03    0.21E-03    0.37E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 17.48, 35.43] = [ 85.56,351.56] Ry 
 Optimized for a Real-space Cutoff    0.80 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    17.480    34.671    0.78E-04    0.20E-03    0.35E-06
   0      8    17.480    17.046    0.72E-04    0.19E-03    0.34E-06
   1      8    17.480     4.271    0.46E-03    0.62E-03    0.20E-06
   1      8    17.480     3.806    0.38E-03    0.51E-03    0.17E-06
   2      7    17.480     2.584    0.14E-03    0.33E-04    0.15E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.185  0.507  0.105-  17 1.06  21 1.07  13 1.09   5 1.41
   2  0.315  0.493  0.605-  18 1.06  22 1.07  14 1.09   6 1.41
   3  0.815  0.007  0.395-  19 1.06  23 1.07  15 1.09   7 1.41
   4  0.685  0.993  0.895-  20 1.06  24 1.07  16 1.09   8 1.41
   5  0.445  0.475  0.172-   9 1.01   1 1.41
   6  0.055  0.525  0.672-  10 1.01   2 1.41
   7  0.555  0.975  0.328-  11 1.01   3 1.41
   8  0.945  0.025  0.828-  12 1.01   4 1.41
   9  0.494  0.653  0.232-   5 1.01
  10  0.006  0.347  0.732-   6 1.01
  11  0.506  0.153  0.268-   7 1.01
  12  0.994  0.847  0.768-   8 1.01
  13  0.150  0.313  0.040-   1 1.09
  14  0.350  0.687  0.540-   2 1.09
  15  0.850  0.813  0.460-   3 1.09
  16  0.650  0.187  0.960-   4 1.09
  17  0.029  0.522  0.188-   1 1.06
  18  0.471  0.478  0.688-   2 1.06
  19  0.971  0.022  0.312-   3 1.06
  20  0.529  0.978  0.812-   4 1.06
  21  0.184  0.683  0.027-   1 1.07
  22  0.316  0.317  0.527-   2 1.07
  23  0.816  0.183  0.472-   3 1.07
  24  0.684  0.817  0.973-   4 1.07
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.6410999298
 B/A-ratio  =     1.0499234981
 C/A-ratio  =     1.9105599742
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -4.6410999298,   0.0000000000)
 A2 = (  -4.8727998734,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.8670997620)


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 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_2 .


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

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_2 .


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 134400
   max r-space proj   IRMAX =   1904   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.543E-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 =  12.01 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      56.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.36        56.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070066  2.022131 15.579226  1.145041
  Thomas-Fermi vector in A             =   2.205764
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           20
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.056
   0.06840694  0.00000000  0.00000000       0.111
   0.00000000  0.07182205  0.00000000       0.111
   0.06840694  0.07182205  0.00000000       0.222
   0.00000000  0.00000000  0.05638822       0.056
   0.06840694  0.00000000  0.05638822       0.111
   0.00000000  0.07182205  0.05638822       0.111
   0.06840694  0.07182205  0.05638822       0.222
 
 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.00000000       0.056
   0.33333333  0.00000000  0.00000000       0.111
   0.00000000  0.33333333  0.00000000       0.111
   0.33333333  0.33333333  0.00000000       0.222
   0.00000000  0.00000000  0.50000000       0.056
   0.33333333  0.00000000  0.50000000       0.111
   0.00000000  0.33333333  0.50000000       0.111
   0.33333333  0.33333333  0.50000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.18470000  0.50739998  0.10550000
   0.31529999  0.49260002  0.60549998
   0.81529999  0.00739998  0.39450002
   0.68470001  0.99260002  0.89450002
   0.44499999  0.47499999  0.17209999
   0.05500001  0.52499998  0.67210001
   0.55500001  0.97500002  0.32789999
   0.94499999  0.02500001  0.82789999
   0.49399999  0.65329999  0.23160000
   0.00600001  0.34670001  0.73159999
   0.50600004  0.15329999  0.26840001
   0.99399996  0.84670001  0.76840001
   0.15040000  0.31259999  0.03970000
   0.34960002  0.68739998  0.53970003
   0.84960002  0.81260002  0.46030000
   0.65039998  0.18740001  0.96029997
   0.02890000  0.52170003  0.18820000
   0.47110000  0.47829997  0.68820000
   0.97109997  0.02170002  0.31180000
   0.52890003  0.97829998  0.81180000
   0.18369999  0.68280000  0.02750000
   0.31630000  0.31720000  0.52749997
   0.81630004  0.18279999  0.47250000
   0.68369996  0.81720001  0.97250003
 
 position of ions in cartesian coordinates  (Angst):
   0.90000612  2.35489399  0.93547901
   1.53639374  2.28620594  5.36902876
   3.97279368  0.03434403  3.49807101
   3.33640613  4.60675590  7.93162089
   2.16839591  2.20452244  1.52602781
   0.26800403  2.43657735  5.95957782
   2.70440396  4.52507254  2.90752194
   4.60479585  0.11602753  7.34107182
   2.40716308  3.03203052  2.05362031
   0.02923686  1.60906941  6.48717007
   2.46563694  0.71148056  2.37992969
   4.84356287  3.92961937  6.81347957
   0.73286909  1.45080778  0.35202387
   1.70353092  3.19029201  4.78557402
   4.13993086  3.77135788  4.08152601
   3.16926895  0.86974219  8.51507563
   0.14082391  2.42126195  1.66878815
   2.29557603  2.21983798  6.10233803
   4.73197583  0.10071198  2.76476173
   2.57722398  4.54038795  7.19831161
   0.89513331  3.16894301  0.24384524
   1.54126662  1.47215692  4.67739489
   3.97766671  0.84839304  4.18970460
   3.33153310  3.79270689  8.62325475
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18915
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   18926
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   18930
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   18943
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   18874
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   18938
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   18922
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   18926

 maximum and minimum number of plane-waves per node :     18943    18874

 maximum number of plane-waves:     18943
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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 on root node    57374. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5952. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       7421. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      56.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1798
 Maximum index for augmentation-charges          567 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.303
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0480: real time    0.0490
    SETDIJ:  cpu time    0.3789: real time    0.3788
     EDDAV:  cpu time    1.0598: real time    1.0645
       DOS:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.4878: real time    1.4927

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5418983E+03  (-0.4002924E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00125375
  eigenvalues    EBANDS =        16.38560720
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       541.89828311 eV

  energy without entropy =      541.89953686  energy(sigma->0) =      541.89890998


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




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


     EDDAV:  cpu time    1.7167: real time    1.7189
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.7177: real time    1.7191

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5837796E+03  (-0.5455108E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -567.39519945
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.88126978 eV

  energy without entropy =      -41.88126978  energy(sigma->0) =      -41.88126978


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




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


     EDDAV:  cpu time    1.3028: real time    1.3058
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3038: real time    1.3059

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.8352727E+02  (-0.8199992E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -650.92246570
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -125.40853604 eV

  energy without entropy =     -125.40853604  energy(sigma->0) =     -125.40853604


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




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


     EDDAV:  cpu time    1.6917: real time    1.6946
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.6953

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7854315E+01  (-0.7831815E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.77678057
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.26285091 eV

  energy without entropy =     -133.26285091  energy(sigma->0) =     -133.26285091


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




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


     EDDAV:  cpu time    1.3518: real time    1.3549
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0532
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.4068: real time    1.4098

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2044643E+00  (-0.2043878E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.7370652 magnetization 

 Broyden mixing:
  rms(total) = 0.19501E+01    rms(broyden)= 0.19501E+01
  rms(prec ) = 0.26878E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.98124484
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.46731518 eV

  energy without entropy =     -133.46731518  energy(sigma->0) =     -133.46731518


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




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


    POTLOK:  cpu time    0.0460: real time    0.0486
    SETDIJ:  cpu time    0.3799: real time    0.3800
     EDDAV:  cpu time    1.6398: real time    1.6393
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.1197: real time    2.1226

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9730296E+01  (-0.1646924E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.5803020 magnetization 

 Broyden mixing:
  rms(total) = 0.88090E+00    rms(broyden)= 0.88089E+00
  rms(prec ) = 0.11444E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3408
  1.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.08193025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41337968
  PAW double counting   =      2265.88811771    -2250.15242990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.38662732
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.73701874 eV

  energy without entropy =     -123.73701874  energy(sigma->0) =     -123.73701874


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




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


    POTLOK:  cpu time    0.0490: real time    0.0493
    SETDIJ:  cpu time    0.3799: real time    0.3802
     EDDAV:  cpu time    1.5208: real time    1.5232
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.0047: real time    2.0075

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1373924E+01  (-0.2267939E+00)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5619508 magnetization 

 Broyden mixing:
  rms(total) = 0.40831E+00    rms(broyden)= 0.40831E+00
  rms(prec ) = 0.50463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7360
  1.2260  2.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.81651735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.80267964
  PAW double counting   =      2405.57690972    -2390.04837479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.46026294
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.36309438 eV

  energy without entropy =     -122.36309438  energy(sigma->0) =     -122.36309438


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




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


    POTLOK:  cpu time    0.0460: real time    0.0484
    SETDIJ:  cpu time    0.3809: real time    0.3805
     EDDAV:  cpu time    1.5878: real time    1.5880
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0529
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    2.0687: real time    2.0717

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1790035E+00  (-0.4754811E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5706995 magnetization 

 Broyden mixing:
  rms(total) = 0.66895E-01    rms(broyden)= 0.66894E-01
  rms(prec ) = 0.90769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
  2.2471  1.2175  1.3563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.45556821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68766679
  PAW double counting   =      2433.06983532    -2417.50054458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.56795154
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18409088 eV

  energy without entropy =     -122.18409088  energy(sigma->0) =     -122.18409088


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




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


    POTLOK:  cpu time    0.0460: real time    0.0466
    SETDIJ:  cpu time    0.3799: real time    0.3802
     EDDAV:  cpu time    1.5038: real time    1.5033
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0528
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    1.9847: real time    1.9848

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.6306673E-02  (-0.4939590E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5674604 magnetization 

 Broyden mixing:
  rms(total) = 0.25656E-01    rms(broyden)= 0.25654E-01
  rms(prec ) = 0.32633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6720
  2.5127  1.1929  1.1929  1.7894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.08225380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97793395
  PAW double counting   =      2436.88251205    -2421.33130932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.21975178
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19039755 eV

  energy without entropy =     -122.19039755  energy(sigma->0) =     -122.19039755


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




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


    POTLOK:  cpu time    0.0460: real time    0.0457
    SETDIJ:  cpu time    0.3799: real time    0.3802
     EDDAV:  cpu time    1.4718: real time    1.4708
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0520: real time    0.0529
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    1.9517: real time    1.9519

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4905538E-02  (-0.1229912E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5665430 magnetization 

 Broyden mixing:
  rms(total) = 0.14289E-01    rms(broyden)= 0.14288E-01
  rms(prec ) = 0.18206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5915
  2.4955  1.5987  1.5987  1.4044  0.8604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.36108294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10931581
  PAW double counting   =      2436.79664000    -2421.23716912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08547818
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19530309 eV

  energy without entropy =     -122.19530309  energy(sigma->0) =     -122.19530309


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




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


    POTLOK:  cpu time    0.0460: real time    0.0467
    SETDIJ:  cpu time    0.3799: real time    0.3803
     EDDAV:  cpu time    1.6607: real time    1.6603
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0525
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.1417: real time    2.1419

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3237729E-03  (-0.2150045E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5678553 magnetization 

 Broyden mixing:
  rms(total) = 0.63092E-02    rms(broyden)= 0.63086E-02
  rms(prec ) = 0.83127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5824
  2.6675  2.3311  1.4076  1.1105  1.1105  0.8669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.02170318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08933284
  PAW double counting   =      2435.45053075    -2419.88328799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.41297062
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19562686 eV

  energy without entropy =     -122.19562686  energy(sigma->0) =     -122.19562686


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




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


    POTLOK:  cpu time    0.0450: real time    0.0462
    SETDIJ:  cpu time    0.3819: real time    0.3803
     EDDAV:  cpu time    1.3258: real time    1.3270
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0527
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.8077: real time    1.8085

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1462535E-03  (-0.6153444E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5673462 magnetization 

 Broyden mixing:
  rms(total) = 0.15546E-02    rms(broyden)= 0.15544E-02
  rms(prec ) = 0.20697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5696
  2.7358  2.4635  1.3426  1.3426  0.9324  1.0853  1.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.36562093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10549183
  PAW double counting   =      2435.34727090    -2419.78317942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08220684
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19577312 eV

  energy without entropy =     -122.19577312  energy(sigma->0) =     -122.19577312


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




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


    POTLOK:  cpu time    0.0460: real time    0.0457
    SETDIJ:  cpu time    0.3819: real time    0.3812
     EDDAV:  cpu time    1.5908: real time    1.5899
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0525
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0727: real time    2.0717

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3062856E-04  (-0.1407024E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5669789 magnetization 

 Broyden mixing:
  rms(total) = 0.10552E-02    rms(broyden)= 0.10550E-02
  rms(prec ) = 0.13312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5709
  2.8450  2.2703  1.8437  1.5802  1.1140  0.9380  0.9879  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35738376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10508880
  PAW double counting   =      2434.76485510    -2419.20053693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.09029829
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19580375 eV

  energy without entropy =     -122.19580375  energy(sigma->0) =     -122.19580375


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0457
    SETDIJ:  cpu time    0.3799: real time    0.3801
     EDDAV:  cpu time    1.5118: real time    1.5101
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0526
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.9927: real time    1.9910

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2283303E-05  (-0.1413929E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5670220 magnetization 

 Broyden mixing:
  rms(total) = 0.39049E-03    rms(broyden)= 0.39047E-03
  rms(prec ) = 0.50101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5982
  2.9469  2.5749  1.9361  1.4264  1.4264  0.9900  0.9307  1.0762  1.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.34477271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10610952
  PAW double counting   =      2434.44238887    -2418.87732647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.10467658
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19580603 eV

  energy without entropy =     -122.19580603  energy(sigma->0) =     -122.19580603


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0457
    SETDIJ:  cpu time    0.3799: real time    0.3803
     EDDAV:  cpu time    1.3598: real time    1.3590
       DOS:  cpu time    0.0010: real time    0.0005
    CHARGE:  cpu time    0.0510: real time    0.0524
    MIXING:  cpu time    0.0030: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.8407: real time    1.8405

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1006209E-05  (-0.2805689E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5670273 magnetization 

 Broyden mixing:
  rms(total) = 0.19390E-03    rms(broyden)= 0.19390E-03
  rms(prec ) = 0.24688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6105
  3.0567  2.5151  2.2306  1.6473  1.3534  1.3534  1.0461  1.0461  0.8946  0.9612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35498168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10615035
  PAW double counting   =      2434.39582119    -2418.83069097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.09457726
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19580704 eV

  energy without entropy =     -122.19580704  energy(sigma->0) =     -122.19580704


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0468
    SETDIJ:  cpu time    0.3819: real time    0.3809
     EDDAV:  cpu time    1.2838: real time    1.2829
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.7117: real time    1.7112

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7709423E-07  (-0.6109063E-07)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5670273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.34820077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10604744
  PAW double counting   =      2434.34978673    -2418.78441766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.10149404
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19580696 eV

  energy without entropy =     -122.19580696  energy(sigma->0) =     -122.19580696


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




 average (electrostatic) potential at core
  the test charge radii are     0.5412  0.5586  0.5531
  (the norm of the test charge is              1.0000)
       1-109.7456       2-109.7456       3-109.7456       4-109.7456       5-108.4270
       6-108.4270       7-108.4270       8-108.4270       9 -38.2327      10 -38.2327
      11 -38.2327      12 -38.2327      13 -36.5722      14 -36.5722      15 -36.5722
      16 -36.5722      17 -36.9518      18 -36.9518      19 -36.9518      20 -36.9518
      21 -36.8088      22 -36.8088      23 -36.8088      24 -36.8088
 
 
 
 E-fermi :  -1.8733     XC(G=0):  -7.5607     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6618      2.00000
      2     -21.6154      2.00000
      3     -21.0453      2.00000
      4     -21.0095      2.00000
      5     -12.9084      2.00000
      6     -12.7674      2.00000
      7     -12.6161      2.00000
      8     -12.3947      2.00000
      9      -8.9163      2.00000
     10      -8.7169      2.00000
     11      -8.3482      2.00000
     12      -8.3026      2.00000
     13      -7.0219      2.00000
     14      -7.0135      2.00000
     15      -6.6449      2.00000
     16      -6.6223      2.00000
     17      -6.5424      2.00000
     18      -6.5232      2.00000
     19      -6.0582      2.00000
     20      -5.8780      2.00000
     21      -4.4218      2.00000
     22      -4.4028      2.00000
     23      -3.3865      2.00000
     24      -3.0179      2.00000
     25      -2.9978      2.00000
     26      -2.4044      2.00000
     27      -2.2207      2.00000
     28      -2.1683      2.00000
     29       3.8063      0.00000
     30       4.0104      0.00000
     31       5.1626      0.00000
     32       5.2469      0.00000
     33       6.1638      0.00000
     34       7.3907      0.00000
     35       7.6412      0.00000
     36       7.7334      0.00000
     37       7.7404      0.00000
     38       7.9261      0.00000
     39       8.1772      0.00000
     40       8.7415      0.00000
     41       8.8970      0.00000
     42       9.0394      0.00000
     43       9.2601      0.00000
     44       9.3113      0.00000
     45       9.5311      0.00000
     46      10.2390      0.00000
     47      10.5051      0.00000
     48      10.7119      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6372      2.00000
      2     -21.6138      2.00000
      3     -21.0354      2.00000
      4     -21.0176      2.00000
      5     -12.8818      2.00000
      6     -12.8141      2.00000
      7     -12.7267      2.00000
      8     -12.6275      2.00000
      9      -8.8376      2.00000
     10      -8.7443      2.00000
     11      -8.1680      2.00000
     12      -8.0251      2.00000
     13      -7.1247      2.00000
     14      -7.0202      2.00000
     15      -6.8192      2.00000
     16      -6.5032      2.00000
     17      -6.4373      2.00000
     18      -6.3187      2.00000
     19      -6.1756      2.00000
     20      -6.1067      2.00000
     21      -4.4181      2.00000
     22      -4.4048      2.00000
     23      -3.1598      2.00000
     24      -2.9923      2.00000
     25      -2.6896      2.00000
     26      -2.3080      2.00000
     27      -2.2518      2.00000
     28      -2.1162      2.00000
     29       3.5463      0.00000
     30       4.0303      0.00000
     31       4.8299      0.00000
     32       5.4773      0.00000
     33       5.9510      0.00000
     34       6.0914      0.00000
     35       6.5759      0.00000
     36       7.5524      0.00000
     37       7.8281      0.00000
     38       7.9784      0.00000
     39       8.4240      0.00000
     40       8.7883      0.00000
     41       8.8868      0.00000
     42       9.2116      0.00000
     43       9.4906      0.00000
     44       9.6747      0.00000
     45       9.7895      0.00000
     46       9.9244      0.00000
     47      10.3767      0.00000
     48      10.4728      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5046      2.00000
      2     -21.4748      2.00000
      3     -21.1894      2.00000
      4     -21.1785      2.00000
      5     -12.7680      2.00000
      6     -12.7340      2.00000
      7     -12.6711      2.00000
      8     -12.5076      2.00000
      9      -8.8713      2.00000
     10      -8.5694      2.00000
     11      -8.5635      2.00000
     12      -8.4127      2.00000
     13      -7.0257      2.00000
     14      -6.9957      2.00000
     15      -6.6562      2.00000
     16      -6.5875      2.00000
     17      -6.5819      2.00000
     18      -6.4699      2.00000
     19      -5.9951      2.00000
     20      -5.8900      2.00000
     21      -4.4897      2.00000
     22      -4.1324      2.00000
     23      -3.9212      2.00000
     24      -3.3872      2.00000
     25      -2.6352      2.00000
     26      -2.5883      2.00000
     27      -2.2853      2.00000
     28      -2.0674      2.00000
     29       4.5438      0.00000
     30       5.0615      0.00000
     31       5.5167      0.00000
     32       6.0699      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9164      0.00000
     36       7.4089      0.00000
     37       7.7657      0.00000
     38       7.9835      0.00000
     39       8.5356      0.00000
     40       8.7882      0.00000
     41       8.8088      0.00000
     42       8.8391      0.00000
     43       8.9510      0.00000
     44       9.5548      0.00000
     45       9.7506      0.00000
     46      10.2943      0.00000
     47      10.6394      0.00000
     48      10.6445      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4867      2.00000
      2     -21.4716      2.00000
      3     -21.1821      2.00000
      4     -21.1767      2.00000
      5     -12.8098      2.00000
      6     -12.7955      2.00000
      7     -12.7692      2.00000
      8     -12.6675      2.00000
      9      -8.7149      2.00000
     10      -8.6070      2.00000
     11      -8.3169      2.00000
     12      -8.2300      2.00000
     13      -7.0765      2.00000
     14      -7.0172      2.00000
     15      -6.8810      2.00000
     16      -6.6280      2.00000
     17      -6.4442      2.00000
     18      -6.3633      2.00000
     19      -6.1087      2.00000
     20      -6.0911      2.00000
     21      -4.3152      2.00000
     22      -4.1572      2.00000
     23      -3.6286      2.00000
     24      -3.4559      2.00000
     25      -2.4897      2.00000
     26      -2.3564      2.00000
     27      -2.2206      2.00000
     28      -2.0511      2.00000
     29       4.4787      0.00000
     30       4.8629      0.00000
     31       5.5314      0.00000
     32       5.7331      0.00000
     33       5.9462      0.00000
     34       6.2975      0.00000
     35       6.6123      0.00000
     36       6.9538      0.00000
     37       7.7961      0.00000
     38       7.9636      0.00000
     39       8.0985      0.00000
     40       8.6680      0.00000
     41       8.8921      0.00000
     42       9.1916      0.00000
     43       9.3942      0.00000
     44       9.5230      0.00000
     45       9.8379      0.00000
     46      10.0787      0.00000
     47      10.4188      0.00000
     48      10.6344      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6393      2.00000
      2     -21.6393      2.00000
      3     -21.0266      2.00000
      4     -21.0266      2.00000
      5     -12.8625      2.00000
      6     -12.8625      2.00000
      7     -12.4806      2.00000
      8     -12.4806      2.00000
      9      -8.8270      2.00000
     10      -8.8270      2.00000
     11      -8.3149      2.00000
     12      -8.3149      2.00000
     13      -7.0267      2.00000
     14      -7.0267      2.00000
     15      -6.6171      2.00000
     16      -6.6171      2.00000
     17      -6.5262      2.00000
     18      -6.5262      2.00000
     19      -5.9915      2.00000
     20      -5.9915      2.00000
     21      -4.4153      2.00000
     22      -4.4153      2.00000
     23      -3.2498      2.00000
     24      -3.2498      2.00000
     25      -2.6493      2.00000
     26      -2.6493      2.00000
     27      -2.1913      2.00000
     28      -2.1913      2.00000
     29       3.9441      0.00000
     30       3.9441      0.00000
     31       5.2351      0.00000
     32       5.2351      0.00000
     33       6.6474      0.00000
     34       6.6474      0.00000
     35       7.4614      0.00000
     36       7.4614      0.00000
     37       8.0553      0.00000
     38       8.0553      0.00000
     39       8.5061      0.00000
     40       8.5061      0.00000
     41       8.9066      0.00000
     42       8.9066      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7032      0.00000
     46       9.7032      0.00000
     47      10.7249      0.00000
     48      10.7540      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6257      2.00000
      2     -21.6257      2.00000
      3     -21.0263      2.00000
      4     -21.0263      2.00000
      5     -12.8577      2.00000
      6     -12.8577      2.00000
      7     -12.6673      2.00000
      8     -12.6673      2.00000
      9      -8.7955      2.00000
     10      -8.7955      2.00000
     11      -8.0909      2.00000
     12      -8.0909      2.00000
     13      -7.0911      2.00000
     14      -7.0911      2.00000
     15      -6.6541      2.00000
     16      -6.6541      2.00000
     17      -6.3785      2.00000
     18      -6.3785      2.00000
     19      -6.1360      2.00000
     20      -6.1360      2.00000
     21      -4.4085      2.00000
     22      -4.4085      2.00000
     23      -3.0820      2.00000
     24      -3.0820      2.00000
     25      -2.5065      2.00000
     26      -2.5065      2.00000
     27      -2.1745      2.00000
     28      -2.1745      2.00000
     29       3.9625      0.00000
     30       3.9625      0.00000
     31       4.7935      0.00000
     32       4.7935      0.00000
     33       6.1486      0.00000
     34       6.1486      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7951      0.00000
     38       7.7951      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1750      0.00000
     42       9.1750      0.00000
     43       9.3004      0.00000
     44       9.3004      0.00000
     45       9.6875      0.00000
     46       9.6875      0.00000
     47      10.4951      0.00000
     48      10.6477      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4901      2.00000
      2     -21.4901      2.00000
      3     -21.1836      2.00000
      4     -21.1836      2.00000
      5     -12.7657      2.00000
      6     -12.7657      2.00000
      7     -12.5751      2.00000
      8     -12.5751      2.00000
      9      -8.7558      2.00000
     10      -8.7558      2.00000
     11      -8.4562      2.00000
     12      -8.4562      2.00000
     13      -6.9983      2.00000
     14      -6.9983      2.00000
     15      -6.6354      2.00000
     16      -6.6354      2.00000
     17      -6.5182      2.00000
     18      -6.5182      2.00000
     19      -5.9470      2.00000
     20      -5.9470      2.00000
     21      -4.3697      2.00000
     22      -4.3697      2.00000
     23      -3.6103      2.00000
     24      -3.6103      2.00000
     25      -2.6160      2.00000
     26      -2.6160      2.00000
     27      -2.1544      2.00000
     28      -2.1544      2.00000
     29       4.8034      0.00000
     30       4.8034      0.00000
     31       5.9614      0.00000
     32       5.9614      0.00000
     33       6.4688      0.00000
     34       6.4688      0.00000
     35       7.1397      0.00000
     36       7.1397      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8026      0.00000
     42       8.8026      0.00000
     43       9.5554      0.00000
     44       9.5554      0.00000
     45      10.0263      0.00000
     46      10.0263      0.00000
     47      10.5690      0.00000
     48      10.5732      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4792      2.00000
      2     -21.4792      2.00000
      3     -21.1793      2.00000
      4     -21.1793      2.00000
      5     -12.8076      2.00000
      6     -12.8076      2.00000
      7     -12.7142      2.00000
      8     -12.7142      2.00000
      9      -8.6425      2.00000
     10      -8.6425      2.00000
     11      -8.2970      2.00000
     12      -8.2970      2.00000
     13      -7.0150      2.00000
     14      -7.0150      2.00000
     15      -6.8101      2.00000
     16      -6.8101      2.00000
     17      -6.3623      2.00000
     18      -6.3623      2.00000
     19      -6.1184      2.00000
     20      -6.1184      2.00000
     21      -4.2397      2.00000
     22      -4.2397      2.00000
     23      -3.5377      2.00000
     24      -3.5377      2.00000
     25      -2.4025      2.00000
     26      -2.4025      2.00000
     27      -2.1520      2.00000
     28      -2.1520      2.00000
     29       4.7391      0.00000
     30       4.7391      0.00000
     31       5.6162      0.00000
     32       5.6162      0.00000
     33       6.1541      0.00000
     34       6.1541      0.00000
     35       6.6850      0.00000
     36       6.6850      0.00000
     37       7.6071      0.00000
     38       7.6071      0.00000
     39       8.3856      0.00000
     40       8.3856      0.00000
     41       9.1004      0.00000
     42       9.1004      0.00000
     43       9.6153      0.00000
     44       9.6153      0.00000
     45      10.0929      0.00000
     46      10.0929      0.00000
     47      10.2807      0.00000
     48      10.2807      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.413   0.043   0.205   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.043   0.002   0.007  -0.001  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.205   0.007   0.033  -0.001   0.017   0.028  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.208   0.009   0.021   0.040  -0.001  -0.000   0.019  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.017   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.003   0.028   0.021  -0.135   0.941  -0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.000   0.002  -0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.019  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.000   0.020  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.012   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.002   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.005   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.005   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.030   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.000  -0.002  -0.001  -0.030  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0520: real time    0.0518
    FORLOC:  cpu time    0.0080: real time    0.0085
    FORNL :  cpu time    0.2710: real time    0.2694
    STRESS:  cpu time    0.7949: real time    0.7937
    FORCOR:  cpu time    0.0460: real time    0.0462
    FORHAR:  cpu time    0.0150: real time    0.0154
    MIXING:  cpu time    0.0030: real time    0.0027
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.53918   427.87506   333.93889     0.00000    -0.00000    -0.00000
  E(xc)    -238.95242  -239.04174  -239.77893    -0.00000     0.00000    -0.00000
  Local    -998.28140  -817.36748  -584.64589    -0.00001     0.00003     0.00002
  n-local  -203.11809  -216.64192  -218.32209    -0.04703     0.00000    -0.00001
  augment     8.29013     9.08835     9.65595    -0.00000     0.00000     0.00000
  Kinetic  1155.72453  1176.86428  1204.16801     0.16153     0.00000     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27075     2.82903     5.66739     0.00000     0.00000     0.00000
  in kB      74.07034    22.60303    45.28065     0.00000     0.00000     0.00000
  external pressure =       47.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.995E+01 -.185E+01 0.409E+01   -.225E-03 0.996E-05 -.123E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.995E+01 0.185E+01 0.409E+01   0.225E-03 -.998E-05 -.123E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.995E+01 -.185E+01 -.409E+01   0.225E-03 0.998E-05 0.123E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.995E+01 0.185E+01 -.409E+01   -.225E-03 -.996E-05 0.123E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   -.414E-04 0.595E-04 -.167E-04
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   0.414E-04 -.596E-04 -.165E-04
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   0.415E-04 0.596E-04 0.164E-04
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   -.414E-04 -.595E-04 0.167E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   0.190E-04 0.583E-04 0.358E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   -.190E-04 -.583E-04 0.359E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   -.190E-04 0.583E-04 -.359E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   0.190E-04 -.583E-04 -.358E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.926E+00 0.481E+01 0.319E+01   -.130E-04 0.336E-04 0.134E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.926E+00 -.481E+01 0.319E+01   0.130E-04 -.336E-04 0.134E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.926E+00 0.481E+01 -.319E+01   0.130E-04 0.336E-04 -.134E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.926E+00 -.481E+01 -.319E+01   -.130E-04 -.336E-04 -.134E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.898E-05 -.317E-05 -.362E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.898E-05 0.316E-05 -.362E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.898E-05 -.316E-05 0.362E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.898E-05 0.317E-05 0.363E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.345E-01 -.460E+01 0.405E+01   -.163E-04 -.258E-04 0.132E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.345E-01 0.460E+01 0.405E+01   0.163E-04 0.258E-04 0.132E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.345E-01 -.460E+01 -.405E+01   0.163E-04 -.258E-04 -.132E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.345E-01 0.460E+01 -.405E+01   -.163E-04 0.258E-04 -.132E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   -.355E-14 -.355E-14 0.000E+00   0.335E-07 0.219E-08 -.317E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.668114     -0.983047     -0.559578
      1.53639      2.28621      5.36903        -0.668114      0.983047     -0.559578
      3.97279      0.03434      3.49807        -0.668114     -0.983047      0.559578
      3.33641      4.60676      7.93162         0.668114      0.983047      0.559578
      2.16840      2.20452      1.52603         1.204512      0.233790      0.864545
      0.26800      2.43658      5.95958        -1.204512     -0.233790      0.864545
      2.70440      4.52507      2.90752        -1.204512      0.233790     -0.864545
      4.60480      0.11603      7.34107         1.204512     -0.233790     -0.864545
      2.40716      3.03203      2.05362        -0.270000     -0.295520     -0.298422
      0.02924      1.60907      6.48717         0.270000      0.295520     -0.298422
      2.46564      0.71148      2.37993         0.270000     -0.295520      0.298422
      4.84356      3.92962      6.81348        -0.270000      0.295520      0.298422
      0.73287      1.45081      0.35202        -0.196750     -0.251839     -0.186124
      1.70353      3.19029      4.78557         0.196750      0.251839     -0.186124
      4.13993      3.77136      4.08153         0.196750     -0.251839      0.186124
      3.16927      0.86974      8.51508        -0.196750      0.251839      0.186124
      0.14082      2.42126      1.66879        -1.162806      0.325411      0.878149
      2.29558      2.21984      6.10234         1.162806     -0.325411      0.878149
      4.73198      0.10071      2.76476         1.162806      0.325411     -0.878149
      2.57722      4.54039      7.19831        -1.162806     -0.325411     -0.878149
      0.89513      3.16894      0.24385        -0.221379      0.983915     -0.529989
      1.54127      1.47216      4.67739         0.221379     -0.983915     -0.529989
      3.97767      0.84839      4.18970         0.221379      0.983915      0.529989
      3.33153      3.79271      8.62325        -0.221379     -0.983915      0.529989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.19580696 eV

  energy  without entropy=     -122.19580696  energy(sigma->0) =     -122.19580696
 


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


    POTLOK:  cpu time    0.4219: real time    0.4221


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


 writing wavefunctions
     LOOP+:  cpu time   33.1260: real time   33.1503
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    57374. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5952. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       7421. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       36.280
                            User time (sec):       33.952
                          System time (sec):        2.329
                         Elapsed time (sec):       36.335
  
                   Maximum memory used (kb):       84228.
                   Average memory used (kb):           0.
  
                          Minor page faults:        20897
                          Major page faults:            0
                 Voluntary context switches:          385
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           36.336922                                1   1
    2      brgrid                                0.000486                              1   2
    3      fft3d_mpi                             0.212358                            172   2
    4        fftbas_plan_mpi                       0.194371                          172   3
    5          dfftw_execute                         0.070933                        516   4
    6          map_backward                          0.051034                        156   4
    7            map_gather                            0.009977                       78   5
    8            map_scatter                           0.010656                       78   5
    9          map_forward                           0.066394                        188   4
   10            map_gather                            0.014085                      107   5
   11            map_scatter                           0.013853                      107   5
   12      rspher_all                            0.012579                              2   2
   13      setdij_                               0.017028                             14   2
   14      phaser                                0.013273                              8   2
   15      rpro_isp                              0.066881                              8   2
   16        fftwav_mpi                            0.050858                           24   3
   17          fftwav                                0.050842                         24   4
   18            fft3d                                 0.037546                       24   5
   19        rpromu                                0.015909                            8   3
   20          crrexp_mul_wave                       0.006850                        576   4
   21          gemm                                  0.008552                        192   4
   22      orthch                                0.022474                              1   2
   23        overl                                 0.000253                            8   3
   24        redis_proj                            0.002591                           24   3
   25        redis_pw                              0.009015                           16   3
   26        orth1                                 0.005011                           16   3
   27        lincom                                0.004383                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_dd_paw                            4.921915                             13   2
   30        set_rsgf_all                          0.000008                           13   3
   31      eddav                                23.578285                             16   2
   32        phaser                                0.209171                          128   3
   33        redis_proj                            0.243158                         5752   3
   34        redis_pw                              0.977044                         4570   3
   35        w1_copy                               0.215964                         4698   3
   36        fftwav_mpi                            6.569174                         2748   3
   37          fftwav                                6.565152                       2748   4
   38            fft3d                                 4.163193                     2748   5
   39        eccp                                  0.265348                          384   3
   40        truncate_high_frequency_w1            0.000432                         1950   3
   41        setup_precond                         0.087862                          384   3
   42        hamiltmu                              8.150329                         1566   3
   43          vhamil                                2.585822                       1566   4
   44          raccmu_                               2.835716                       1566   4
   45            overl1                                0.108943                     1566   5
   46            racc0                                 2.718353                     1566   5
   47              crrexp_mul_work_add                   0.983753                  37584   6
   48          kinhamil                              2.696098                       1566   4
   49            fftext_mpi                            2.541481                     1566   5
   50              fft3d_mpi                             2.340832                   1566   6
   51                fft3d                                 2.338032                 1566   7
   52        overl                                 0.042735                         2748   3
   53        orth1                                 1.334999                         4698   3
   54        apply_precond                         0.098572                         1182   3
   55        w1_projall                            2.183841                         1182   3
   56          rpro1                                 2.180144                       1182   4
   57            crrexp_mul_wave                       0.611468                    28368   5
   58        pdssyex_zheevx                        0.200727                          128   3
   59        lincom                                0.106330                          128   3
   60      set_charge                            0.576125                             11   2
   61        soft_charge                           0.433059                           11   3
   62          fftwav_mpi                            0.315065                        176   4
   63            fftwav                                0.314934                      176   5
   64              fft3d                                 0.263422                    176   6
   65          pw_charge                             0.056831                        176   4
   66          fft3d_mpi                             0.017424                         11   4
   67            fftbas_plan_mpi                       0.010867                       11   5
   68              dfftw_execute                         0.003154                     33   6
   69              map_backward                          0.007350                     22   6
   70                map_gather                            0.002028                   22   7
   71                map_scatter                           0.000299                   22   7
   72        depsum                                0.005627                           11   3
   73        fft3d_mpi                             0.013267                           11   3
   74          fftbas_plan_mpi                       0.012750                         11   4
   75            dfftw_execute                         0.004559                       33   5
   76            map_backward                          0.007745                       22   5
   77              map_gather                            0.001296                     11   6
   78              map_scatter                           0.001488                     11   6
   79      brmix                                 0.019680                             11   2
   80        brpre                                 0.000323                           11   3
   81        setg0                                 0.007675                           12   3
   82        broyd                                 0.006649                           11   3
   83          brsav                                 0.000250                        112   4
   84          brget                                 0.000786                        368   4
   85      force_and_stress                      1.564650                              1   2
   86        set_charge                            0.051618                            1   3
   87          soft_charge                           0.038624                          1   4
   88            fftwav_mpi                            0.028119                       16   5
   89              fftwav                                0.028110                     16   6
   90                fft3d                                 0.023915                   16   7
   91            pw_charge                             0.004386                       16   5
   92            fft3d_mpi                             0.001573                        1   5
   93              fftbas_plan_mpi                       0.000987                      1   6
   94                dfftw_execute                         0.000287                    3   7
   95                map_backward                          0.000670                    2   7
   96                  map_gather                            0.000188                  2   8
   97                  map_scatter                           0.000032                  2   8
   98          depsum                                0.000489                          1   4
   99          fft3d_mpi                             0.001275                          1   4
  100            fftbas_plan_mpi                       0.001227                        1   5
  101              dfftw_execute                         0.000430                      3   6
  102              map_backward                          0.000752                      2   6
  103                map_gather                            0.000110                    1   7
  104                map_scatter                           0.000140                    1   7
  105        forloc                                0.008524                            1   3
  106        fornlr                                0.262717                            1   3
  107          rspher_all                            0.028310                          3   4
  108          phaser                                0.039581                         24   4
  109          rpro_isp                              0.193305                         24   4
  110            fftwav_mpi                            0.148310                       72   5
  111              fftwav                                0.148258                     72   6
  112                fft3d                                 0.115348                   72   7
  113            rpromu                                0.044735                       24   5
  114              crrexp_mul_wave                       0.019001                   1728   6
  115              gemm                                  0.024361                    576   6
  116        fordep                                0.006608                            1   3
  117          setdij_                               0.006519                          6   4
  118        setdij_                               0.021189                           20   3
  119        set_dd_paw                            0.373929                            1   3
  120          set_rsgf_all                          0.000000                          1   4
  121        strkin                                0.002402                            1   3
  122        strelo                                0.004921                            1   3
  123        strnlr                                0.765991                            1   3
  124          rspher_all                            0.081457                          9   4
  125          phaser                                0.117870                         72   4
  126          rpro_isp                              0.556074                         72   4
  127            fftwav_mpi                            0.421256                      216   5
  128              fftwav                                0.421057                    216   6
  129                fft3d                                 0.336441                  216   7
  130            rpromu                                0.133999                       72   5
  131              crrexp_mul_wave                       0.057739                   5184   6
  132              gemm                                  0.072102                   1728   6
  133        fft3d_mpi                             0.012751                           11   3
  134          fftbas_plan_mpi                       0.012149                         11   4
  135            dfftw_execute                         0.004645                       33   5
  136            map_forward                           0.003222                       10   5
  137              map_gather                            0.000711                      5   6
  138              map_scatter                           0.000677                      5   6
  139            map_backward                          0.003905                       12   5
  140              map_gather                            0.000766                      6   6
  141              map_scatter                           0.000819                      6   6
  142        forhar                                0.012595                            2   3
  143        strehar                               0.004341                            1   3
  144        chggra                                0.006490                            1   3
  145          fft3d_mpi                             0.003492                          3   4
  146            fftbas_plan_mpi                       0.003344                        3   5
  147              dfftw_execute                         0.001241                      9   6
  148              map_forward                           0.001449                      4   6
  149                map_gather                            0.000409                    2   7
  150                map_scatter                           0.000277                    2   7
  151              map_backward                          0.000539                      2   6
  152                map_gather                            0.000081                    1   7
  153                map_scatter                           0.000131                    1   7
  154        brmix                                 0.002675                            1   3
  155          brpre                                 0.000029                          1   4
  156          setg0                                 0.000694                          1   4
  157          broyd                                 0.001315                          1   4
  158            brget                                 0.000135                       64   5
  159            brsav                                 0.000033                       16   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                   7.277897        4818
 total_time                              5.331187           1
 set_dd_paw                              5.295836          14
 eddav                                   2.892600          16
 fftwav                                  2.588489        3252
 vhamil                                  2.585822        1566
 racc0                                   1.734600        1566
 rpro1                                   1.568676        1182
 orth1                                   1.340010        4714
 redis_pw                                0.986059        4586
 crrexp_mul_work_add                     0.983753       37584
 crrexp_mul_wave                         0.695058       35856
 phaser                                  0.379894         232
 eccp                                    0.265348         384
 redis_proj                              0.245749        5776
 w1_copy                                 0.215964        4698
 pdssyex_zheevx                          0.200727         128
 fftext_mpi                              0.200649        1566
 kinhamil                                0.154617        1566
 set_charge                              0.135403          12
 rspher_all                              0.122345          14
 lincom                                  0.110713         136
 overl1                                  0.108943        1566
 gemm                                    0.105015        2496
 apply_precond                           0.098572        1182
 setup_precond                           0.087862         384
 dfftw_execute                           0.085248         630
 pw_charge                               0.061217         192
 soft_charge                             0.048285          12
 setdij_                                 0.044736          40
 map_backward                            0.043987         218
 overl                                   0.042988        2756
 map_forward                             0.041054         202
 hamiltmu                                0.032692        1566
 map_gather                              0.029649         235
 fft3d_mpi                               0.029245        1776
 map_scatter                             0.028371         235
 force_and_stress                        0.027900           1
 forhar                                  0.012595           2
 strnlr                                  0.010591           1
 forloc                                  0.008524           1
 raccmu_                                 0.008421        1566
 setg0                                   0.008369          13
 fftbas_plan_mpi                         0.007386         210
 broyd                                   0.006759          12
 depsum                                  0.006116          12
 rpromu                                  0.006038         104
 brmix                                   0.005670          12
 strelo                                  0.004921           1
 fftwav_mpi                              0.004429        3252
 strehar                                 0.004341           1
 w1_projall                              0.003697        1182
 chggra                                  0.002998           1
 strkin                                  0.002402           1
 fornlr                                  0.001521           1
 orthch                                  0.001221           1
 rpro_isp                                0.001193         104
 brget                                   0.000921         432
 brgrid                                  0.000486           1
 truncate_high_frequency_w1              0.000432        1950
 brpre                                   0.000352          12
 brsav                                   0.000283         128
 fordep                                  0.000089           1
 set_rsgf_all                            0.000008          14
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    36.3369219303131     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             36.336922           1
 eddav                                  23.578285          16
 hamiltmu                                8.150329        1566
 fftwav_mpi                              7.532782        3252
 fftwav                                  7.528353        3252
 fft3d                                   7.277897        4818
 set_dd_paw                              5.295844          14
 raccmu_                                 2.835716        1566
 racc0                                   2.718353        1566
 kinhamil                                2.696098        1566
 fft3d_mpi                               2.602973        1776
 vhamil                                  2.585822        1566
 fftext_mpi                              2.541481        1566
 w1_projall                              2.183841        1182
 rpro1                                   2.180144        1182
 force_and_stress                        1.564650           1
 orth1                                   1.340010        4714
 redis_pw                                0.986059        4586
 crrexp_mul_work_add                     0.983753       37584
 rpro_isp                                0.816261         104
 strnlr                                  0.765991           1
 crrexp_mul_wave                         0.695058       35856
 set_charge                              0.627743          12
 soft_charge                             0.471683          12
 phaser                                  0.379894         232
 eccp                                    0.265348         384
 fornlr                                  0.262717           1
 redis_proj                              0.245749        5776
 fftbas_plan_mpi                         0.235696         210
 w1_copy                                 0.215964        4698
 pdssyex_zheevx                          0.200727         128
 rpromu                                  0.194643         104
 rspher_all                              0.122345          14
 lincom                                  0.110713         136
 overl1                                  0.108943        1566
 gemm                                    0.105015        2496
 apply_precond                           0.098572        1182
 setup_precond                           0.087862         384
 dfftw_execute                           0.085248         630
 map_backward                            0.071996         218
 map_forward                             0.071065         202
 pw_charge                               0.061217         192
 setdij_                                 0.044736          40
 overl                                   0.042988        2756
 map_gather                              0.029649         235
 map_scatter                             0.028371         235
 orthch                                  0.022474           1
 brmix                                   0.022355          12
 forhar                                  0.012595           2
 forloc                                  0.008524           1
 setg0                                   0.008369          13
 broyd                                   0.007964          12
 fordep                                  0.006608           1
 chggra                                  0.006490           1
 depsum                                  0.006116          12
 strelo                                  0.004921           1
 strehar                                 0.004341           1
 strkin                                  0.002402           1
 brget                                   0.000921         432
 brgrid                                  0.000486           1
 truncate_high_frequency_w1              0.000432        1950
 brpre                                   0.000352          12
 brsav                                   0.000283         128
 set_rsgf_all                            0.000008          14
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.032795  0.019965  0.003845  0.003793 seconds
Profiling took   0.030048 seconds
