 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  04:05:34
 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] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.313     6.079    0.28E-04    0.22E-05    0.42E-07
   0      9    12.313     8.448    0.12E-03    0.12E-03    0.33E-06
   0      9    12.313    88.353    0.25E-03    0.43E-03    0.11E-05
   1      8    12.313     2.481    0.31E-04    0.78E-04    0.11E-06
   1      8    12.313     1.887    0.92E-04    0.10E-03    0.42E-06
   1      8    12.313     0.936    0.24E-03    0.14E-02    0.23E-05
   2      8    12.313     1.845    0.48E-04    0.68E-04    0.24E-06
   2      8    12.313     2.266    0.11E-03    0.98E-04    0.39E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.313     6.557    0.16E-03    0.24E-03    0.20E-05
   0     10    12.313     2.017    0.33E-03    0.50E-03    0.43E-05
   0     10    12.313     0.430    0.11E-03    0.20E-03    0.21E-05
   1     10    12.313     1.858    0.90E-04    0.30E-03    0.88E-06
   1     10    12.313     1.158    0.10E-03    0.29E-03    0.53E-06
   1     10    12.313     0.467    0.28E-03    0.99E-03    0.37E-05
   2      9    12.313     2.545    0.54E-04    0.62E-04    0.96E-06
   2      9    12.313     2.509    0.40E-04    0.49E-04    0.75E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 12.28, 25.04] = [ 42.25,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.283    34.671    0.14E-03    0.92E-04    0.84E-06
   0     10    12.283    17.046    0.14E-03    0.90E-04    0.83E-06
   1      9    12.283     3.390    0.27E-03    0.60E-03    0.13E-05
   1      9    12.283     3.373    0.22E-03    0.50E-03    0.11E-05
   2      9    12.283     1.921    0.26E-03    0.11E-02    0.95E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.05555556   1 t-inv F
  0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000  0.333333  0.000000    0.05555556   3 t-inv F
  0.333333  0.333333  0.000000    0.05555556   4 t-inv F
  0.000000  0.000000  0.500000    0.05555556   5 t-inv F
  0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000  0.333333  0.500000    0.05555556   7 t-inv F
  0.333333  0.333333  0.500000    0.05555556   8 t-inv F
 -0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
  0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000 -0.333333  0.500000    0.05555556   7 t-inv F
 -0.333333 -0.333333  0.500000    0.05555556   8 t-inv F
  0.333333 -0.333333 -0.500000    0.05555556   8 t-inv F
 -0.333333  0.333333 -0.500000    0.05555556   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =     18   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 =  45360
   max r-space proj   IRMAX =   2360   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   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-05   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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    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  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.52E-09  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
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    1.0000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =   -1.0000 spherical cutoff for potential kernel
   ALDAX   =    0.0000 LDA exchange part
   AGGAX   =    0.0000 GGA exchange part
   ALDAC   =    0.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   NBANDSGWLOW=     1    first orbital included in HF term
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
 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
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      600.00
  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


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  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

 
 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:    6715
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    6686
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    6694
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    6681
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    6704
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    6700
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    6702
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    6690

 maximum and minimum number of plane-waves per node :      6715     6681

 maximum number of plane-waves:      6715
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   17
   IXMIN=  -10   IYMIN=   -9   IZMIN=  -18

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  72 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)

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   2400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2400.0
 Maximum index for augmentation-charges in exchange          317
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    52109. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8688. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :       8181. kBytes
 
     INWAV:  cpu time    0.1460: real time    0.1467
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator         2247
 Maximum index for augmentation-charges          142 (set IRDMAX)


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


 initial charge from wavefunction
 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    0.0140: real time    0.0148
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time   31.6392: real time   31.6182
    CORREC:  cpu time   32.2911: real time   32.2677
    CHARGE:  cpu time    0.0260: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time   64.3602: real time   64.3161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155036E+03  (-0.1679185E+01)
 number of electron      56.0000023 magnetization 
 augmentation part        0.2842816 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.00986758
  -exchange      EXHF   =       670.27511081
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2589.20883405    -2591.63350726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.55331738
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -215.50361799 eV

  energy without entropy =     -215.50361799  energy(sigma->0) =     -215.50361799
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   31.9491: real time   31.9252
    CORREC:  cpu time   32.3051: real time   32.2812
    CHARGE:  cpu time    0.0240: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   64.6792: real time   64.6364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696571E+01  (-0.4206025E+00)
 number of electron      56.0000022 magnetization 
 augmentation part        0.3094899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1211.53760207
  -exchange      EXHF   =       671.46925673
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2435.73509538    -2437.95797351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -908.11809509
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.20018920 eV

  energy without entropy =     -217.20018920  energy(sigma->0) =     -217.20018920
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   31.9471: real time   31.9231
    CORREC:  cpu time   32.2931: real time   32.2704
    CHARGE:  cpu time    0.0240: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.6672: real time   64.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4250022E+00  (-0.1814022E+00)
 number of electron      56.0000024 magnetization 
 augmentation part        0.3227544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.47424258
  -exchange      EXHF   =       674.19614061
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2582.33303683    -2584.62770285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -902.26155275
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.62519139 eV

  energy without entropy =     -217.62519139  energy(sigma->0) =     -217.62519139
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   31.9311: real time   31.9078
    CORREC:  cpu time   32.3171: real time   32.2936
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.6752: real time   64.6288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862053E+00  (-0.5384991E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3275407 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.09390719
  -exchange      EXHF   =       676.25209146
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2554.56576364    -2556.88848545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.85598844
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.81139664 eV

  energy without entropy =     -217.81139664  energy(sigma->0) =     -217.81139664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time   31.9441: real time   31.9207
    CORREC:  cpu time   32.3081: real time   32.2843
    CHARGE:  cpu time    0.0250: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time   64.6782: real time   64.6323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403706E-01  (-0.2893236E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3356333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.44701681
  -exchange      EXHF   =       676.50554646
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2526.82635008    -2529.15256222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.80688055
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.86543370 eV

  energy without entropy =     -217.86543370  energy(sigma->0) =     -217.86543370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0140
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   31.9381: real time   31.9154
    CORREC:  cpu time   32.3171: real time   32.2946
    CHARGE:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.6832: real time   64.6375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923722E-01  (-0.1083124E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3341079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.80450169
  -exchange      EXHF   =       676.69924732
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2553.37548247    -2555.71613596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.65789241
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.89467092 eV

  energy without entropy =     -217.89467092  energy(sigma->0) =     -217.89467092
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   31.9811: real time   31.9567
    CORREC:  cpu time   32.2851: real time   32.2627
    CHARGE:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.6932: real time   64.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088022E-01  (-0.4146962E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3326848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.33977999
  -exchange      EXHF   =       677.11510611
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2553.04656564    -2555.38776217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54881009
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.90555114 eV

  energy without entropy =     -217.90555114  energy(sigma->0) =     -217.90555114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0138
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   31.9991: real time   31.9752
    CORREC:  cpu time   32.3041: real time   32.2817
    CHARGE:  cpu time    0.0260: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time   64.7302: real time   64.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151037E-02  (-0.1426951E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3334895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.92292647
  -exchange      EXHF   =       677.29259999
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2549.17052948    -2551.51067427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.14836026
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.90970218 eV

  energy without entropy =     -217.90970218  energy(sigma->0) =     -217.90970218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   31.9421: real time   31.9180
    CORREC:  cpu time   32.3081: real time   32.2844
    CHARGE:  cpu time    0.0240: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.6752: real time   64.6297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427360E-02  (-0.5261926E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3342086 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.78015285
  -exchange      EXHF   =       677.28029202
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.14813541    -2553.48950980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.27902367
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91112954 eV

  energy without entropy =     -217.91112954  energy(sigma->0) =     -217.91112954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   31.9631: real time   31.9386
    CORREC:  cpu time   32.3561: real time   32.3334
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.7462: real time   64.6993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5261968E-03  (-0.2171548E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3342902 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.74927559
  -exchange      EXHF   =       677.27939454
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.13887020    -2554.48112281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30865143
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91165574 eV

  energy without entropy =     -217.91165574  energy(sigma->0) =     -217.91165574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time   31.9621: real time   31.9385
    CORREC:  cpu time   32.3241: real time   32.3021
    CHARGE:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.7132: real time   64.6678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171580E-03  (-0.9785904E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3341395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.82999488
  -exchange      EXHF   =       677.30228159
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.66634066    -2554.00851429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.25111533
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91187290 eV

  energy without entropy =     -217.91187290  energy(sigma->0) =     -217.91187290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0138
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   31.9581: real time   31.9347
    CORREC:  cpu time   32.2931: real time   32.2703
    CHARGE:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.6782: real time   64.6331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9779072E-04  (-0.5155110E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.83030152
  -exchange      EXHF   =       677.30903072
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.39933763    -2553.74107376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.25809311
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91197069 eV

  energy without entropy =     -217.91197069  energy(sigma->0) =     -217.91197069
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   31.9331: real time   31.9114
    CORREC:  cpu time   32.3191: real time   32.2959
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.6792: real time   64.6340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5153733E-04  (-0.2140295E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79641603
  -exchange      EXHF   =       677.30758232
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.50525179    -2553.84667323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29089642
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91202222 eV

  energy without entropy =     -217.91202222  energy(sigma->0) =     -217.91202222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   31.9591: real time   31.9369
    CORREC:  cpu time   32.2731: real time   32.2528
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.6582: real time   64.6172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139346E-04  (-0.7848510E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79273971
  -exchange      EXHF   =       677.30901677
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.52747574    -2553.86888284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29604293
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91204362 eV

  energy without entropy =     -217.91204362  energy(sigma->0) =     -217.91204362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time   31.9431: real time   31.9187
    CORREC:  cpu time   32.2481: real time   32.2247
    CHARGE:  cpu time    0.0260: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time   64.6172: real time   64.5708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7863854E-05  (-0.2974545E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340516 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79046491
  -exchange      EXHF   =       677.30906586
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.44492863    -2553.78637307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29833734
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205148 eV

  energy without entropy =     -217.91205148  energy(sigma->0) =     -217.91205148
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   31.9081: real time   31.8839
    CORREC:  cpu time   32.2961: real time   32.2732
    CHARGE:  cpu time    0.0240: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time   64.6292: real time   64.8497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2979612E-05  (-0.1289154E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.78026994
  -exchange      EXHF   =       677.30699802
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.40076035    -2553.74221422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30645802
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205446 eV

  energy without entropy =     -217.91205446  energy(sigma->0) =     -217.91205446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   31.8932: real time   31.8719
    CORREC:  cpu time   32.2751: real time   32.2522
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.5952: real time   64.5513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283800E-05  (-0.5934935E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77215861
  -exchange      EXHF   =       677.30523717
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.36849516    -2553.70993648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31282234
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205574 eV

  energy without entropy =     -217.91205574  energy(sigma->0) =     -217.91205574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   31.8902: real time   31.8655
    CORREC:  cpu time   32.2771: real time   32.2542
    CHARGE:  cpu time    0.0270: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time   64.5942: real time   64.5473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5926925E-06  (-0.2770636E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340284 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77147386
  -exchange      EXHF   =       677.30493539
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.35242310    -2553.69386149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31320882
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205634 eV

  energy without entropy =     -217.91205634  energy(sigma->0) =     -217.91205634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0130: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   31.8842: real time   31.8597
    CORREC:  cpu time   32.2761: real time   32.2519
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   64.5852: real time   64.5383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2774470E-06  (-0.1342990E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77273820
  -exchange      EXHF   =       677.30505076
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.36032568    -2553.70177258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31205162
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205661 eV

  energy without entropy =     -217.91205661  energy(sigma->0) =     -217.91205661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0130: real time    0.0140
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   31.9291: real time   31.9053
    CORREC:  cpu time   32.2771: real time   32.2542
    CHARGE:  cpu time    0.0250: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time   64.6322: real time   64.5871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1346691E-06  (-0.5953108E-07)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77276564
  -exchange      EXHF   =       677.30497349
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.36271136    -2553.70416126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31194406
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205675 eV

  energy without entropy =     -217.91205675  energy(sigma->0) =     -217.91205675
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0139
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   31.8942: real time   31.8695
    CORREC:  cpu time   32.2961: real time   32.2751
    CHARGE:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   64.6162: real time   64.5721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5869970E-07  (-0.2988962E-07)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77229523
  -exchange      EXHF   =       677.30486194
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.35579138    -2553.69723755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31230669
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91205681 eV

  energy without entropy =     -217.91205681  energy(sigma->0) =     -217.91205681
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6506


 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 -87.0062       2 -87.0062       3 -87.0062       4 -87.0062       5 -79.9869
       6 -79.9869       7 -79.9869       8 -79.9869       9 -20.6713      10 -20.6713
      11 -20.6713      12 -20.6713      13 -17.8863      14 -17.8863      15 -17.8863
      16 -17.8863      17 -18.0770      18 -18.0770      19 -18.0770      20 -18.0770
      21 -18.0174      22 -18.0174      23 -18.0174      24 -18.0174
 
 
 
 E-fermi :  -7.5673     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.4263      2.00000
      2     -33.3721      2.00000
      3     -32.6563      2.00000
      4     -32.6129      2.00000
      5     -21.4157      2.00000
      6     -21.2220      2.00000
      7     -21.0349      2.00000
      8     -20.7685      2.00000
      9     -15.7104      2.00000
     10     -15.4124      2.00000
     11     -14.4795      2.00000
     12     -14.4785      2.00000
     13     -13.4143      2.00000
     14     -13.3341      2.00000
     15     -12.7272      2.00000
     16     -12.6526      2.00000
     17     -12.5921      2.00000
     18     -12.2783      2.00000
     19     -11.8716      2.00000
     20     -11.6555      2.00000
     21      -9.9943      2.00000
     22      -9.8869      2.00000
     23      -9.2065      2.00000
     24      -8.9262      2.00000
     25      -8.6971      2.00000
     26      -8.1061      2.00000
     27      -7.9919      2.00000
     28      -7.9005      2.00000
     29       8.0469      0.00000
     30       8.3175      0.00000
     31       8.9613      0.00000
     32       9.4669      0.00000
     33      10.5666      0.00000
     34      11.8945      0.00000
     35      12.3301      0.00000
     36      12.3577      0.00000
     37      12.3862      0.00000
     38      13.0679      0.00000
     39      13.5943      0.00000
     40      13.7989      0.00000
     41      13.8852      0.00000
     42      14.5541      0.00000
     43      14.5607      0.00000
     44      14.8364      0.00000
     45      15.5128      0.00000
     46      15.5897      0.00000
     47      15.7737      0.00000
     48      16.0268      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.4003      2.00000
      2     -33.3732      2.00000
      3     -32.6455      2.00000
      4     -32.6239      2.00000
      5     -21.3766      2.00000
      6     -21.2812      2.00000
      7     -21.1818      2.00000
      8     -21.0649      2.00000
      9     -15.5947      2.00000
     10     -15.4492      2.00000
     11     -14.3203      2.00000
     12     -14.1432      2.00000
     13     -13.4960      2.00000
     14     -13.3302      2.00000
     15     -13.1228      2.00000
     16     -12.7072      2.00000
     17     -12.3102      2.00000
     18     -12.0267      2.00000
     19     -11.9359      2.00000
     20     -11.8636      2.00000
     21      -9.9780      2.00000
     22      -9.8935      2.00000
     23      -8.7619      2.00000
     24      -8.6021      2.00000
     25      -8.5815      2.00000
     26      -8.1235      2.00000
     27      -8.0078      2.00000
     28      -7.8699      2.00000
     29       7.7174      0.00000
     30       8.3837      0.00000
     31       8.8364      0.00000
     32       9.7411      0.00000
     33      10.0323      0.00000
     34      10.6157      0.00000
     35      11.0696      0.00000
     36      12.1805      0.00000
     37      12.2809      0.00000
     38      12.4034      0.00000
     39      13.3992      0.00000
     40      13.7711      0.00000
     41      14.5082      0.00000
     42      14.7203      0.00000
     43      14.8218      0.00000
     44      14.9866      0.00000
     45      15.2300      0.00000
     46      15.5699      0.00000
     47      16.2642      0.00000
     48      16.5192      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.2296      2.00000
      2     -33.1951      2.00000
      3     -32.8371      2.00000
      4     -32.8229      2.00000
      5     -21.2272      2.00000
      6     -21.1725      2.00000
      7     -21.0904      2.00000
      8     -20.9027      2.00000
      9     -15.4674      2.00000
     10     -15.1826      2.00000
     11     -14.8659      2.00000
     12     -14.7658      2.00000
     13     -13.2889      2.00000
     14     -13.2708      2.00000
     15     -12.7350      2.00000
     16     -12.7134      2.00000
     17     -12.4893      2.00000
     18     -12.3392      2.00000
     19     -11.7654      2.00000
     20     -11.6521      2.00000
     21     -10.1562      2.00000
     22      -9.6776      2.00000
     23      -9.6247      2.00000
     24      -9.0207      2.00000
     25      -8.4537      2.00000
     26      -8.4431      2.00000
     27      -8.1079      2.00000
     28      -7.8067      2.00000
     29       8.8670      0.00000
     30       9.5549      0.00000
     31       9.5819      0.00000
     32      10.4999      0.00000
     33      11.0484      0.00000
     34      11.3106      0.00000
     35      11.6042      0.00000
     36      12.2716      0.00000
     37      12.6120      0.00000
     38      12.7505      0.00000
     39      13.1620      0.00000
     40      13.6572      0.00000
     41      13.7804      0.00000
     42      14.0577      0.00000
     43      14.3452      0.00000
     44      14.5680      0.00000
     45      14.9823      0.00000
     46      16.0360      0.00000
     47      16.1743      0.00000
     48      16.2975      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.2111      2.00000
      2     -33.1937      2.00000
      3     -32.8298      2.00000
      4     -32.8227      2.00000
      5     -21.2674      2.00000
      6     -21.2595      2.00000
      7     -21.2213      2.00000
      8     -21.1047      2.00000
      9     -15.3014      2.00000
     10     -15.1916      2.00000
     11     -14.5933      2.00000
     12     -14.5795      2.00000
     13     -13.4131      2.00000
     14     -13.3525      2.00000
     15     -13.1779      2.00000
     16     -12.8440      2.00000
     17     -12.2181      2.00000
     18     -12.0929      2.00000
     19     -11.8520      2.00000
     20     -11.8189      2.00000
     21      -9.8757      2.00000
     22      -9.7060      2.00000
     23      -9.1824      2.00000
     24      -9.0025      2.00000
     25      -8.3410      2.00000
     26      -8.2242      2.00000
     27      -8.0646      2.00000
     28      -7.8282      2.00000
     29       8.7872      0.00000
     30       9.4181      0.00000
     31       9.6010      0.00000
     32      10.2139      0.00000
     33      10.5604      0.00000
     34      10.7875      0.00000
     35      10.8241      0.00000
     36      11.4133      0.00000
     37      12.3299      0.00000
     38      12.5132      0.00000
     39      13.0152      0.00000
     40      13.5196      0.00000
     41      13.9761      0.00000
     42      14.5017      0.00000
     43      14.7866      0.00000
     44      15.0353      0.00000
     45      15.6241      0.00000
     46      16.2608      0.00000
     47      16.4439      0.00000
     48      16.7725      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.3998      2.00000
      2     -33.3998      2.00000
      3     -32.6340      2.00000
      4     -32.6340      2.00000
      5     -21.3504      2.00000
      6     -21.3504      2.00000
      7     -20.8695      2.00000
      8     -20.8695      2.00000
      9     -15.5732      2.00000
     10     -15.5732      2.00000
     11     -14.4604      2.00000
     12     -14.4604      2.00000
     13     -13.3622      2.00000
     14     -13.3622      2.00000
     15     -12.7487      2.00000
     16     -12.7487      2.00000
     17     -12.3881      2.00000
     18     -12.3881      2.00000
     19     -11.7859      2.00000
     20     -11.7859      2.00000
     21      -9.9283      2.00000
     22      -9.9283      2.00000
     23      -9.0951      2.00000
     24      -9.0951      2.00000
     25      -8.3653      2.00000
     26      -8.3653      2.00000
     27      -7.9484      2.00000
     28      -7.9484      2.00000
     29       8.2263      0.00000
     30       8.2263      0.00000
     31       9.2414      0.00000
     32       9.2414      0.00000
     33      11.0818      0.00000
     34      11.0818      0.00000
     35      12.3833      0.00000
     36      12.3833      0.00000
     37      12.7899      0.00000
     38      12.7899      0.00000
     39      13.3853      0.00000
     40      13.3853      0.00000
     41      13.9584      0.00000
     42      13.9584      0.00000
     43      14.1176      0.00000
     44      14.1176      0.00000
     45      16.2222      0.00000
     46      16.2264      0.00000
     47      16.3855      0.00000
     48      16.3885      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.3869      2.00000
      2     -33.3869      2.00000
      3     -32.6347      2.00000
      4     -32.6347      2.00000
      5     -21.3430      2.00000
      6     -21.3430      2.00000
      7     -21.1095      2.00000
      8     -21.1095      2.00000
      9     -15.5309      2.00000
     10     -15.5309      2.00000
     11     -14.2259      2.00000
     12     -14.2259      2.00000
     13     -13.4517      2.00000
     14     -13.4517      2.00000
     15     -12.8912      2.00000
     16     -12.8912      2.00000
     17     -12.1877      2.00000
     18     -12.1877      2.00000
     19     -11.8783      2.00000
     20     -11.8783      2.00000
     21      -9.9313      2.00000
     22      -9.9313      2.00000
     23      -8.7057      2.00000
     24      -8.7057      2.00000
     25      -8.3354      2.00000
     26      -8.3354      2.00000
     27      -7.9324      2.00000
     28      -7.9324      2.00000
     29       8.2501      0.00000
     30       8.2501      0.00000
     31       8.9719      0.00000
     32       8.9719      0.00000
     33      10.2352      0.00000
     34      10.2352      0.00000
     35      11.8102      0.00000
     36      11.8102      0.00000
     37      12.3448      0.00000
     38      12.3448      0.00000
     39      13.6152      0.00000
     40      13.6152      0.00000
     41      14.5183      0.00000
     42      14.5183      0.00000
     43      14.6439      0.00000
     44      14.6439      0.00000
     45      15.1840      0.00000
     46      15.1840      0.00000
     47      16.6106      0.00000
     48      16.6112      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.2128      2.00000
      2     -33.2128      2.00000
      3     -32.8297      2.00000
      4     -32.8297      2.00000
      5     -21.2188      2.00000
      6     -21.2188      2.00000
      7     -20.9785      2.00000
      8     -20.9785      2.00000
      9     -15.3406      2.00000
     10     -15.3406      2.00000
     11     -14.8013      2.00000
     12     -14.8013      2.00000
     13     -13.2978      2.00000
     14     -13.2978      2.00000
     15     -12.6925      2.00000
     16     -12.6925      2.00000
     17     -12.4081      2.00000
     18     -12.4081      2.00000
     19     -11.7325      2.00000
     20     -11.7325      2.00000
     21      -9.9962      2.00000
     22      -9.9962      2.00000
     23      -9.2686      2.00000
     24      -9.2686      2.00000
     25      -8.4643      2.00000
     26      -8.4643      2.00000
     27      -7.9148      2.00000
     28      -7.9148      2.00000
     29       9.2160      0.00000
     30       9.2160      0.00000
     31      10.1388      0.00000
     32      10.1388      0.00000
     33      11.0334      0.00000
     34      11.0334      0.00000
     35      11.9029      0.00000
     36      11.9029      0.00000
     37      12.5099      0.00000
     38      12.5099      0.00000
     39      13.1855      0.00000
     40      13.1855      0.00000
     41      14.1171      0.00000
     42      14.1171      0.00000
     43      14.6371      0.00000
     44      14.6371      0.00000
     45      15.3934      0.00000
     46      15.3934      0.00000
     47      16.4699      0.00000
     48      16.4905      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.2025      2.00000
      2     -33.2025      2.00000
      3     -32.8262      2.00000
      4     -32.8262      2.00000
      5     -21.2716      2.00000
      6     -21.2716      2.00000
      7     -21.1555      2.00000
      8     -21.1555      2.00000
      9     -15.2309      2.00000
     10     -15.2309      2.00000
     11     -14.6122      2.00000
     12     -14.6122      2.00000
     13     -13.3505      2.00000
     14     -13.3505      2.00000
     15     -13.0542      2.00000
     16     -13.0542      2.00000
     17     -12.1298      2.00000
     18     -12.1298      2.00000
     19     -11.8529      2.00000
     20     -11.8529      2.00000
     21      -9.7909      2.00000
     22      -9.7909      2.00000
     23      -9.0971      2.00000
     24      -9.0971      2.00000
     25      -8.2624      2.00000
     26      -8.2624      2.00000
     27      -7.9559      2.00000
     28      -7.9559      2.00000
     29       9.1886      0.00000
     30       9.1886      0.00000
     31      10.0141      0.00000
     32      10.0141      0.00000
     33      10.3868      0.00000
     34      10.3868      0.00000
     35      11.1264      0.00000
     36      11.1264      0.00000
     37      12.3263      0.00000
     38      12.3263      0.00000
     39      12.9981      0.00000
     40      12.9981      0.00000
     41      14.7456      0.00000
     42      14.7456      0.00000
     43      15.2265      0.00000
     44      15.2265      0.00000
     45      15.6106      0.00000
     46      15.6106      0.00000
     47      16.4081      0.00000
     48      16.4081      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
  9.926   0.011  -0.063  -0.001   0.007   0.013  -0.000   0.003
  0.011  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.063   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.706   0.000   0.000  -1.305  -0.001
  0.007   0.001   0.001   0.000  -3.707  -0.002  -0.001  -1.301
  0.013   0.002   0.001   0.000  -0.002  -3.710  -0.001   0.009
 -0.000   0.000   0.000  -1.305  -0.001  -0.001  28.022   0.000
  0.003  -0.001  -0.000  -0.001  -1.301   0.009   0.000  28.019
  0.006  -0.002  -0.000  -0.001   0.009  -1.288   0.001  -0.007
 -0.000  -0.000  -0.000   1.016   0.000   0.001 -19.389  -0.000
 -0.000   0.001   0.000   0.000   1.014  -0.005  -0.000 -19.387
 -0.000   0.003   0.000   0.001  -0.005   1.005  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.014  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.001   0.001   0.021
  0.005   0.001   0.001  -0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.400   0.006   0.440   0.020  -0.054  -0.129   0.000  -0.002  -0.004  -0.000   0.001   0.002   0.001  -0.002   0.004  -0.008
  0.006   0.001   0.003  -0.003   0.009   0.022  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.440   0.003   0.140   0.005  -0.013  -0.038  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001  -0.002
  0.020  -0.003   0.005   1.142   0.007   0.020   0.059  -0.001   0.000   0.002  -0.001  -0.001  -0.008  -0.048   0.007  -0.008
 -0.054   0.009  -0.013   0.007   1.081  -0.142  -0.001   0.059  -0.003  -0.001   0.004   0.003  -0.008   0.007   0.001  -0.017
 -0.129   0.022  -0.038   0.020  -0.142   0.869   0.000  -0.003   0.056  -0.001   0.003   0.008  -0.003  -0.008  -0.012   0.042
  0.000  -0.000  -0.000   0.059  -0.001   0.000   0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.002   0.001  -0.000  -0.001   0.059  -0.003  -0.000   0.003   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.004   0.002  -0.000   0.000  -0.003   0.056  -0.000   0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.002  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.004   0.003  -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  -0.001   0.003   0.008  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.008  -0.008  -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  -0.001  -0.048   0.007  -0.008  -0.002   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.004  -0.000   0.001   0.007   0.001  -0.012   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.008   0.001  -0.002  -0.008  -0.017   0.042  -0.000  -0.000   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003
 -0.004   0.001  -0.001   0.002   0.045   0.011   0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.006   0.007   0.004   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.001   0.035  -0.004   0.007   0.002  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001   0.000  -0.000  -0.005   0.001   0.010  -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   0.007   0.009  -0.038   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.001  -0.001  -0.036  -0.016  -0.000  -0.002  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000


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


    FORLOC:  cpu time    0.0030: real time    0.0032
    FORHF :  cpu time   48.9346: real time   48.8978
    FORNL :  cpu time    0.1870: real time    0.1867
    FORCOR:  cpu time    0.3979: real time    0.3982
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.931E+02 -.115E+02 0.419E+02   -.103E+03 0.121E+02 -.470E+02   0.724E+01 -.133E+01 0.296E+01
   -.931E+02 0.115E+02 0.419E+02   0.103E+03 -.121E+02 -.470E+02   -.724E+01 0.133E+01 0.296E+01
   -.931E+02 -.115E+02 -.419E+02   0.103E+03 0.121E+02 0.470E+02   -.724E+01 -.133E+01 -.296E+01
   0.931E+02 0.115E+02 -.419E+02   -.103E+03 -.121E+02 0.470E+02   0.724E+01 0.133E+01 -.296E+01
   -.830E+02 0.291E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.241E+02 0.289E+02 0.488E+01
   0.830E+02 -.291E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.241E+02 -.289E+02 0.488E+01
   0.830E+02 0.291E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.241E+02 0.289E+02 -.488E+01
   -.830E+02 -.291E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.241E+02 -.289E+02 -.488E+01
   -.195E+02 -.454E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.196E+01 -.610E+01 -.397E+01
   0.195E+02 0.454E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.196E+01 0.610E+01 -.397E+01
   0.195E+02 -.454E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.196E+01 -.610E+01 0.397E+01
   -.195E+02 0.454E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.196E+01 0.610E+01 0.397E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.948E+00 0.498E+01 0.330E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.948E+00 -.498E+01 0.330E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.948E+00 0.498E+01 -.330E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.948E+00 -.498E+01 -.330E+01
   0.399E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.468E+01 -.310E+00 -.445E+01
   -.399E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.468E+01 0.310E+00 -.445E+01
   -.399E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.468E+01 -.310E+00 0.445E+01
   0.399E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.468E+01 0.310E+00 0.445E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.354E-01 -.474E+01 0.420E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.354E-01 0.474E+01 0.420E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.354E-01 -.474E+01 -.420E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.354E-01 0.474E+01 -.420E+01
 -----------------------------------------------------------------------------------------------
   -.139E-03 -.381E-04 -.273E-03   0.284E-13 -.284E-13 0.355E-13   -.266E-14 -.355E-14 -.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.921025     -0.963287     -1.470942
      1.53639      2.28621      5.36903         0.921025      0.963287     -1.470942
      3.97279      0.03434      3.49807         0.921025     -0.963287      1.470942
      3.33641      4.60676      7.93162        -0.921025      0.963287      1.470942
      2.16840      2.20452      1.52603         5.891732     -3.858009      0.525941
      0.26800      2.43658      5.95958        -5.891732      3.858009      0.525941
      2.70440      4.52507      2.90752        -5.891732     -3.858009     -0.525941
      4.60480      0.11603      7.34107         5.891732      3.858009     -0.525941
      2.40716      3.03203      2.05362        -0.728114     -1.961043     -1.332267
      0.02924      1.60907      6.48717         0.728114      1.961043     -1.332267
      2.46564      0.71148      2.37993         0.728114     -1.961043      1.332267
      4.84356      3.92962      6.81348        -0.728114      1.961043      1.332267
      0.73287      1.45081      0.35202        -0.096554      0.311875      0.210298
      1.70353      3.19029      4.78557         0.096554     -0.311875      0.210298
      4.13993      3.77136      4.08153         0.096554      0.311875     -0.210298
      3.16927      0.86974      8.51508        -0.096554     -0.311875     -0.210298
      0.14082      2.42126      1.66879        -0.634957      0.344574      0.445979
      2.29558      2.21984      6.10234         0.634957     -0.344574      0.445979
      4.73198      0.10071      2.76476         0.634957      0.344574     -0.445979
      2.57722      4.54039      7.19831        -0.634957     -0.344574     -0.445979
      0.89513      3.16894      0.24385        -0.205323      0.509687     -0.002718
      1.54127      1.47216      4.67739         0.205323     -0.509687     -0.002718
      3.97767      0.84839      4.18970         0.205323      0.509687      0.002718
      3.33153      3.79271      8.62325        -0.205323     -0.509687      0.002718
 -----------------------------------------------------------------------------------
    total drift:                               -0.000139     -0.000038     -0.000273


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -217.91205681 eV

  energy  without entropy=     -217.91205681  energy(sigma->0) =     -217.91205681
 


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


    POTLOK:  cpu time    0.4009: real time    0.4009


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


 writing wavefunctions
     LOOP+:  cpu time 1408.1459: real time 1407.4328
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    52508. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9087. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :       8181. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1409.715
                            User time (sec):     1408.112
                          System time (sec):        1.603
                         Elapsed time (sec):     1409.027
  
                   Maximum memory used (kb):      116164.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31336
                          Major page faults:            0
                 Voluntary context switches:          554
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         1409.029185                                1   1
    2      rspher_all                            0.017369                              3   2
    3      brgrid                                0.000094                              1   2
    4      fft3d_mpi                             0.227960                            562   2
    5        fftbas_plan_mpi                       0.210221                          562   3
    6          dfftw_execute                         0.072484                       1686   4
    7          map_backward                          0.054851                        516   4
    8            map_gather                            0.006520                      258   5
    9            map_scatter                           0.008602                      258   5
   10          map_forward                           0.070908                        608   4
   11            map_gather                            0.006587                      347   5
   12            map_scatter                           0.013290                      347   5
   13      setdij_                               0.027747                             44   2
   14      phaser                                0.016261                              8   2
   15      rpro_isp                              0.034408                              8   2
   16        fftwav_mpi                            0.014276                           24   3
   17          fftwav                                0.014258                         24   4
   18            fft3d                                 0.010483                       24   5
   19        rpromu                                0.020045                            8   3
   20          crrexp_mul_wave                       0.008194                        576   4
   21          gemm                                  0.011305                        192   4
   22      orthch                                0.009733                              1   2
   23        overl                                 0.000196                            8   3
   24        redis_proj                            0.001530                           24   3
   25        redis_pw                              0.003291                           16   3
   26        orth1                                 0.001851                           16   3
   27        lincom                                0.001774                            8   3
   28      redis_pw_over_bands                   0.000001                              1   2
   29      set_charge                            1.098805                             43   2
   30        soft_charge_sym                       0.984363                           43   3
   31          w1_copy                               0.014224                        688   4
   32          fftwav_mpi                            0.340284                        688   4
   33            fftwav                                0.339936                      688   5
   34              fft3d                                 0.296750                    688   6
   35          pw_charge                             0.107950                       1548   4
   36          fft3d_mpi                             0.400058                        903   4
   37            fft3d                                 0.370030                      860   5
   38            fftbas_plan_mpi                       0.022271                       43   5
   39              dfftw_execute                         0.005071                    129   6
   40              map_backward                          0.016023                     86   6
   41                map_gather                            0.002929                   86   7
   42                map_scatter                           0.000467                   86   7
   43        depsum_sym                            0.070951                           43   3
   44          w1_copy                               0.026438                       1032   4
   45        fft3d_mpi                             0.020474                           43   3
   46          fftbas_plan_mpi                       0.019804                         43   4
   47            dfftw_execute                         0.005690                      129   5
   48            map_backward                          0.012610                       86   5
   49              map_gather                            0.001963                     43   6
   50              map_scatter                           0.001496                     43   6
   51      set_dd_paw                           16.563115                             43   2
   52        set_rsgf_all                          0.000023                           43   3
   53      edwav                               670.606960                             42   2
   54        phaser                                0.658311                          336   3
   55        fock_acc                            663.941065                          504   3
   56          w1_gather_glb                         5.504831                        504   4
   57            w1_copy                               0.049190                      504   5
   58            fftwav_mpi                            0.429624                      504   5
   59              fftwav                                0.429143                    504   6
   60                fft3d                                 0.251487                  504   7
   61          w1_copy                               0.270573                       8064   4
   62          fftwav_mpi                            5.033535                       8064   4
   63            fftwav                                5.027051                     8064   5
   64              fft3d                                 3.925309                   8064   6
   65          fock_charge_mu                      158.924171                      18144   4
   66            racc0mu_hf                           38.226066                    18144   5
   67          fft3d_mpi                           287.288190                     590688   4
   68            fft3d                               286.889502                   590688   5
   69          apply_gfac_exchange                  29.658764                     290304   4
   70          vhamil_trace                         61.137550                     290304   4
   71          rpromu_hf                            26.717672                      18144   4
   72          calc_dllmm_trans                     38.771058                     290304   4
   73          overl_fock                            4.766892                     290304   4
   74          m_sum                                13.830040                        504   4
   75          overl1                                0.022654                        504   4
   76          racc0                                 1.093307                        504   4
   77            crrexp_mul_work_add                   0.279002                    12096   5
   78          fftext_mpi                            0.513860                       1008   4
   79            fft3d_mpi                             0.472315                     1008   5
   80              fft3d                                 0.471569                   1008   6
   81        overl                                 0.023623                          840   3
   82        redis_proj                            0.215566                         4200   3
   83        redis_pw                              0.251261                         2520   3
   84        fftwav_mpi                            0.566920                         1008   3
   85          fftwav                                0.566190                       1008   4
   86            fft3d                                 0.452829                     1008   5
   87        hamilt_local                          0.430438                          504   3
   88          vhamil                                0.162005                        504   4
   89          kinhamil                              0.267490                        504   4
   90            fftext_mpi                            0.254212                      504   5
   91              fft3d_mpi                             0.221272                    504   6
   92                fft3d                                 0.220808                  504   7
   93        orth1                                 0.052129                          504   3
   94        racc0                                 1.033243                          504   3
   95          crrexp_mul_work_add                   0.275398                      12096   4
   96        fftext_mpi                            0.261704                          504   3
   97          fft3d_mpi                             0.237345                        504   4
   98            fft3d                                 0.236774                      504   5
   99        rpro1                                 0.890358                          504   3
  100          crrexp_mul_wave                       0.229500                      12096   4
  101        eccp                                  0.203765                         1512   3
  102        w1_dscal                              0.026160                          504   3
  103        pdssyex_zheevx                        0.491887                          336   3
  104        lincom                                0.273834                          672   3
  105        orthch                                0.279630                           42   3
  106          overl                                 0.009361                        336   4
  107          redis_proj                            0.060271                       1008   4
  108          orth1                                 0.099689                        672   4
  109          lincom                                0.070703                        336   4
  110        redis_pw_over_bands                   0.075538                           42   3
  111          redis_pw_all                          0.075514                         42   4
  112            redis_pw                              0.075288                      336   5
  113      eddiag                              668.087008                             21   2
  114        phaser                                0.330687                          168   3
  115        fock_acc                            667.418533                          504   3
  116          w1_gather_glb                         5.491663                        504   4
  117            w1_copy                               0.048761                      504   5
  118            fftwav_mpi                            0.429134                      504   5
  119              fftwav                                0.428626                    504   6
  120                fft3d                                 0.254406                  504   7
  121          w1_copy                               0.256089                       8064   4
  122          fftwav_mpi                            5.048596                       8064   4
  123            fftwav                                5.040454                     8064   5
  124              fft3d                                 4.000021                   8064   6
  125          fock_charge_mu                      153.689567                      18144   4
  126            racc0mu_hf                           39.284508                    18144   5
  127          fft3d_mpi                           288.485074                     590688   4
  128            fft3d                               288.055536                   590688   5
  129          apply_gfac_exchange                  30.351645                     290304   4
  130          vhamil_trace                         61.333387                     290304   4
  131          rpromu_hf                            27.239641                      18144   4
  132          calc_dllmm_trans                     39.141477                     290304   4
  133          overl_fock                            4.832839                     290304   4
  134          m_sum                                19.235314                        504   4
  135          overl1                                0.022490                        504   4
  136          racc0                                 1.097241                        504   4
  137            crrexp_mul_work_add                   0.276839                    12096   5
  138          fftext_mpi                            0.516097                       1008   4
  139            fft3d_mpi                             0.474059                     1008   5
  140              fft3d                                 0.473302                   1008   6
  141        fftwav_mpi                            0.248297                          504   3
  142          fftwav                                0.248035                        504   4
  143            fft3d                                 0.215951                      504   5
  144        eccp                                  0.049757                          504   3
  145        w1_dot                                0.008371                          504   3
  146      force_and_stress                     49.488500                              1   2
  147        forloc                                0.003211                            1   3
  148        rspher_all                            0.005709                            3   3
  149        phaser                                0.016598                            8   3
  150        rproxyz                               0.412864                            8   3
  151          rspher_all                            0.326010                         32   4
  152          rpro_isp                              0.086504                         24   4
  153            fftwav_mpi                            0.041940                       72   5
  154              fftwav                                0.041885                     72   6
  155                fft3d                                 0.032553                   72   7
  156            rpromu                                0.044338                       24   5
  157              crrexp_mul_wave                       0.014736                   1728   6
  158              gemm                                  0.028168                    576   6
  159        w1_copy                               0.012810                          408   3
  160        fftwav_mpi                            0.254503                          408   3
  161          fftwav                                0.254095                        408   4
  162            fft3d                                 0.200274                      408   5
  163        fft3d_mpi                            13.786873                        28139   3
  164          fft3d                                13.758105                      28128   4
  165          fftbas_plan_mpi                       0.004191                         11   4
  166            dfftw_execute                         0.001484                       33   5
  167            map_backward                          0.001277                       12   5
  168              map_gather                            0.000150                      6   6
  169              map_scatter                           0.000199                      6   6
  170            map_forward                           0.001168                       10   5
  171              map_gather                            0.000168                      5   6
  172              map_scatter                           0.000204                      5   6
  173        apply_gfac                            1.175897                        13824   3
  174        rpro1_hf                             11.267990                        55296   3
  175        calc_dllmm_trans                      8.963250                        55296   3
  176        eccp_nl_fock                          1.569657                       995328   3
  177        fornlr                                0.182847                            1   3
  178          rspher_all                            0.036147                          3   4
  179          phaser                                0.048641                         24   4
  180          rpro_isp                              0.096635                         24   4
  181            fftwav_mpi                            0.041457                       72   5
  182              fftwav                                0.041409                     72   6
  183                fft3d                                 0.032725                   72   7
  184            rpromu                                0.054988                       24   5
  185              crrexp_mul_wave                       0.021861                   1728   6
  186              gemm                                  0.031560                    576   6
  187        fordep                                0.003168                            1   3
  188          setdij_                               0.003063                          6   4
  189        setdij_                               0.000503                            1   3
  190        set_dd_paw                            0.384332                            1   3
  191          set_rsgf_all                          0.000000                          1   4
  192        forhar                                0.001384                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 600.148416     1233300
 fock_charge_mu                        235.103164       36288
 vhamil_trace                          122.470937      580608
 calc_dllmm_trans                       86.875785      635904
 racc0mu_hf                             77.510574       36288
 fock_acc                               61.085380        1008
 apply_gfac_exchange                    60.010409      580608
 rpromu_hf                              53.957313       36288
 m_sum                                  33.065354        1008
 set_dd_paw                             16.947424          44
 force_and_stress                       11.446903           1
 rpro1_hf                               11.267990       55296
 w1_gather_glb                          10.039785        1008
 overl_fock                              9.599731      580608
 total_time                              2.851225           1
 fftwav                                  2.758292       19912
 racc0                                   2.392552        1512
 eccp_nl_fock                            1.569657      995328
 apply_gfac                              1.175897       13824
 phaser                                  1.070498         544
 edwav                                   0.931525          42
 fft3d_mpi                               0.881505     1214047
 crrexp_mul_work_add                     0.831240       36288
 w1_copy                                 0.678085       19264
 rpro1                                   0.660859         504
 pdssyex_zheevx                          0.491887         336
 rspher_all                              0.385235          41
 lincom                                  0.346312        1016
 redis_pw                                0.329840        2872
 redis_proj                              0.277367        5232
 crrexp_mul_wave                         0.274292       16128
 eccp                                    0.253522        2016
 vhamil                                  0.162005         504
 orth1                                   0.153669        1192
 fftext_mpi                              0.140884        3024
 soft_charge_sym                         0.121848          43
 pw_charge                               0.107950        1548
 dfftw_execute                           0.084729        1977
 gemm                                    0.071033        1344
 map_backward                            0.062436         700
 map_forward                             0.051826         618
 overl1                                  0.045145        1008
 depsum_sym                              0.044513          43
 orthch                                  0.040697          43
 overl                                   0.033180        1184
 eddiag                                  0.031362          21
 setdij_                                 0.031313          51
 w1_dscal                                0.026160         504
 map_scatter                             0.024258         745
 set_charge                              0.023017          43
 map_gather                              0.018317         745
 fftwav_mpi                              0.017486       19912
 fftbas_plan_mpi                         0.014921         659
 kinhamil                                0.013278         504
 w1_dot                                  0.008371         504
 rpromu                                  0.003546          56
 forloc                                  0.003211           1
 fornlr                                  0.001424           1
 forhar                                  0.001384           1
 hamilt_local                            0.000943         504
 rpro_isp                                0.000503          56
 rproxyz                                 0.000350           8
 redis_pw_all                            0.000226          42
 fordep                                  0.000105           1
 brgrid                                  0.000094           1
 redis_pw_over_bands                     0.000025          43
 set_rsgf_all                            0.000023          44
 ---------------------------------------------------------------
  summed up times    1409.02918505669     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           1409.029185           1
 fock_acc                             1331.359598        1008
 edwav                                 670.606960          42
 eddiag                                668.087008          21
 fft3d                                 600.148416     1233300
 fft3d_mpi                             591.613618     1214047
 fock_charge_mu                        312.613738       36288
 vhamil_trace                          122.470937      580608
 calc_dllmm_trans                       86.875785      635904
 racc0mu_hf                             77.510574       36288
 apply_gfac_exchange                    60.010409      580608
 rpromu_hf                              53.957313       36288
 force_and_stress                       49.488500           1
 m_sum                                  33.065354        1008
 set_dd_paw                             16.947447          44
 fftwav_mpi                             12.448568       19912
 fftwav                                 12.431082       19912
 rpro1_hf                               11.267990       55296
 w1_gather_glb                          10.996495        1008
 overl_fock                              9.599731      580608
 racc0                                   3.223792        1512
 eccp_nl_fock                            1.569657      995328
 fftext_mpi                              1.545873        3024
 apply_gfac                              1.175897       13824
 set_charge                              1.098805          43
 phaser                                  1.070498         544
 soft_charge_sym                         0.984363          43
 rpro1                                   0.890358         504
 crrexp_mul_work_add                     0.831240       36288
 w1_copy                                 0.678085       19264
 pdssyex_zheevx                          0.491887         336
 hamilt_local                            0.430438         504
 rproxyz                                 0.412864           8
 rspher_all                              0.385235          41
 lincom                                  0.346312        1016
 redis_pw                                0.329840        2872
 orthch                                  0.289363          43
 redis_proj                              0.277367        5232
 crrexp_mul_wave                         0.274292       16128
 kinhamil                                0.267490         504
 fftbas_plan_mpi                         0.256487         659
 eccp                                    0.253522        2016
 rpro_isp                                0.217547          56
 fornlr                                  0.182847           1
 vhamil                                  0.162005         504
 orth1                                   0.153669        1192
 rpromu                                  0.119371          56
 pw_charge                               0.107950        1548
 map_backward                            0.084761         700
 dfftw_execute                           0.084729        1977
 redis_pw_over_bands                     0.075539          43
 redis_pw_all                            0.075514          42
 map_forward                             0.072076         618
 gemm                                    0.071033        1344
 depsum_sym                              0.070951          43
 overl1                                  0.045145        1008
 overl                                   0.033180        1184
 setdij_                                 0.031313          51
 w1_dscal                                0.026160         504
 map_scatter                             0.024258         745
 map_gather                              0.018317         745
 w1_dot                                  0.008371         504
 forloc                                  0.003211           1
 fordep                                  0.003168           1
 forhar                                  0.001384           1
 brgrid                                  0.000094           1
 set_rsgf_all                            0.000023          44
 ---------------------------------------------------------------
 
Profiling took   1.271002  0.665755  0.003874  0.003830 seconds
Profiling took   0.977527 seconds
