 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  04:29:23
 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] = [ 13.34, 27.02] = [ 49.83,204.46] Ry 
 Optimized for a Real-space Cutoff    1.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    13.340     6.079    0.29E-04    0.81E-05    0.25E-07
   0      9    13.340     8.448    0.94E-04    0.12E-03    0.19E-06
   0      9    13.340    93.385    0.38E-04    0.16E-03    0.74E-06
   1      8    13.340     2.481    0.30E-04    0.73E-04    0.13E-06
   1      8    13.340     1.887    0.17E-03    0.28E-03    0.19E-06
   1      8    13.340     1.495    0.36E-03    0.36E-04    0.11E-05
   2      8    13.340     1.845    0.21E-03    0.11E-03    0.13E-06
   2      8    13.340     2.449    0.39E-03    0.20E-03    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry 
 Optimized for a Real-space Cutoff    1.04 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    13.340     6.557    0.81E-04    0.55E-03    0.84E-06
   0      8    13.340     2.298    0.11E-03    0.98E-03    0.16E-05
   0      8    13.340     0.476    0.37E-04    0.32E-03    0.75E-06
   1      8    13.340     1.858    0.17E-03    0.47E-03    0.49E-06
   1      8    13.340     1.158    0.40E-03    0.73E-03    0.48E-06
   1      8    13.340     0.751    0.19E-03    0.76E-03    0.12E-05
   2      7    13.340     3.018    0.49E-03    0.26E-03    0.19E-06
   2      7    13.340     2.741    0.40E-03    0.22E-03    0.16E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 13.23, 26.93] = [ 49.00,203.06] Ry 
 Optimized for a Real-space Cutoff    1.17 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    13.228    34.671    0.14E-03    0.63E-04    0.60E-06
   0      9    13.228    17.046    0.13E-03    0.61E-04    0.59E-06
   1      9    13.228     3.871    0.12E-03    0.34E-03    0.10E-05
   1      9    13.228     3.654    0.11E-03    0.30E-03    0.91E-06
   2      8    13.228     2.151    0.26E-03    0.50E-03    0.79E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (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 =  57600
   max r-space proj   IRMAX =   1999   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 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  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     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  :      700.00
  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  :      700.00
  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:    8435
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    8415
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    8428
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    8434
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    8446
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    8394
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    8452
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    8438

 maximum and minimum number of plane-waves per node :      8452     8394

 maximum number of plane-waves:      8452
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  42 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 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   2800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2800.0
 Maximum index for augmentation-charges in exchange          410
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    54567. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8124. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      10191. kBytes
 
     INWAV:  cpu time    0.1840: real time    0.1843
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 points

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


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


 Maximum index for non-local projection operator         1896
 Maximum index for augmentation-charges          168 (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    0.0170: real time    0.0178
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   39.8099: real time   39.7894
    CORREC:  cpu time   40.2949: real time   40.2673
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.5438: real time   80.4968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167666E+03  (-0.1576193E+01)
 number of electron      55.9999990 magnetization 
 augmentation part        0.3686739 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.44614409
  -exchange      EXHF   =       670.44468070
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2581.89945644    -2584.55930665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.54613935
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -216.76664053 eV

  energy without entropy =     -216.76664053  energy(sigma->0) =     -216.76664053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   40.1689: real time   40.1388
    CORREC:  cpu time   40.1509: real time   40.1221
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.7557: real time   80.6972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585100E+01  (-0.4423279E+00)
 number of electron      55.9999990 magnetization 
 augmentation part        0.3960699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1215.21235543
  -exchange      EXHF   =       671.52497081
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2426.05028306    -2428.45095729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -907.70449363
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.35174006 eV

  energy without entropy =     -218.35174006  energy(sigma->0) =     -218.35174006
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   40.1129: real time   40.0836
    CORREC:  cpu time   40.0869: real time   40.0585
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6367: real time   80.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4413443E+00  (-0.2638396E+00)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4178925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.69731572
  -exchange      EXHF   =       673.50678708
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2582.94462752    -2585.41819377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.56980193
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.79308438 eV

  energy without entropy =     -218.79308438  energy(sigma->0) =     -218.79308438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   40.1309: real time   40.1010
    CORREC:  cpu time   40.1079: real time   40.0792
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6737: real time   80.6177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721153E+00  (-0.5869231E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4223492 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.89099742
  -exchange      EXHF   =       676.25025172
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.29321349    -2545.82025760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.33822226
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.06519964 eV

  energy without entropy =     -219.06519964  energy(sigma->0) =     -219.06519964
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0167
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1209: real time   40.0910
    CORREC:  cpu time   40.1489: real time   40.1195
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.7057: real time   80.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5874474E-01  (-0.3769312E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4297060 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.10062266
  -exchange      EXHF   =       676.48019466
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2523.03209808    -2525.56483048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.41159641
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.12394438 eV

  energy without entropy =     -219.12394438  energy(sigma->0) =     -219.12394438
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1459: real time   40.1158
    CORREC:  cpu time   40.1599: real time   40.1315
    CHARGE:  cpu time    0.0320: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time   80.7427: real time   80.6844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3789803E-01  (-0.1652061E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4281940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.92611378
  -exchange      EXHF   =       676.56468534
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2542.64616742    -2545.19063824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.69675559
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.16184241 eV

  energy without entropy =     -219.16184241  energy(sigma->0) =     -219.16184241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1409: real time   40.1103
    CORREC:  cpu time   40.1019: real time   40.0732
    CHARGE:  cpu time    0.0320: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   80.6777: real time   80.6207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1658827E-01  (-0.6562651E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4289735 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.34643192
  -exchange      EXHF   =       677.18411635
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2539.93245400    -2542.47875596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.91062558
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.17843068 eV

  energy without entropy =     -219.17843068  energy(sigma->0) =     -219.17843068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0170
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1329: real time   40.1024
    CORREC:  cpu time   40.1379: real time   40.1102
    CHARGE:  cpu time    0.0320: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time   80.7067: real time   80.6649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6561618E-02  (-0.2577261E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4297829 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.36369449
  -exchange      EXHF   =       677.46431183
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2542.84050497    -2545.39127185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.17565519
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18499230 eV

  energy without entropy =     -219.18499230  energy(sigma->0) =     -219.18499230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   40.1359: real time   40.1056
    CORREC:  cpu time   40.1289: real time   40.0992
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.7017: real time   80.6422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576664E-02  (-0.9547742E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4303400 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00797259
  -exchange      EXHF   =       677.43023779
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.21740925    -2546.76987038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.49818546
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18756896 eV

  energy without entropy =     -219.18756896  energy(sigma->0) =     -219.18756896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   40.1219: real time   40.0913
    CORREC:  cpu time   40.1559: real time   40.1265
    CHARGE:  cpu time    0.0330: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time   80.7147: real time   80.6552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9547595E-03  (-0.4959503E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.86714775
  -exchange      EXHF   =       677.41405947
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.67342996    -2546.22672071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.62295713
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18852372 eV

  energy without entropy =     -219.18852372  energy(sigma->0) =     -219.18852372
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   40.1339: real time   40.1039
    CORREC:  cpu time   40.1299: real time   40.1013
    CHARGE:  cpu time    0.0320: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time   80.6987: real time   80.9206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4959932E-03  (-0.1693378E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310658 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00704436
  -exchange      EXHF   =       677.44631775
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.16557921    -2545.71984937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51483537
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18901971 eV

  energy without entropy =     -219.18901971  energy(sigma->0) =     -219.18901971
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   40.1529: real time   40.1226
    CORREC:  cpu time   40.1109: real time   40.0823
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6997: real time   80.6426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693307E-03  (-0.9043399E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309377 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.07449416
  -exchange      EXHF   =       677.46243185
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.93602399    -2546.49056720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.46339596
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18918904 eV

  energy without entropy =     -219.18918904  energy(sigma->0) =     -219.18918904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   40.0979: real time   40.0689
    CORREC:  cpu time   40.0769: real time   40.0478
    CHARGE:  cpu time    0.0310: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time   80.6107: real time   80.5542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9047617E-04  (-0.4921238E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4308061 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.05568763
  -exchange      EXHF   =       677.46336779
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.33037042    -2546.88463115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.48351139
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18927952 eV

  energy without entropy =     -219.18927952  energy(sigma->0) =     -219.18927952
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3849: real time    0.3859
    TRIAL :  cpu time   40.1389: real time   40.1122
    CORREC:  cpu time   40.0849: real time   40.0575
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6607: real time   80.6068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4921393E-04  (-0.2741146E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309128 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.02642253
  -exchange      EXHF   =       677.46206265
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.02195401    -2546.57592737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51180793
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18932873 eV

  energy without entropy =     -219.18932873  energy(sigma->0) =     -219.18932873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1279: real time   40.0977
    CORREC:  cpu time   40.0989: real time   40.0705
    CHARGE:  cpu time    0.0320: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time   80.6627: real time   80.6052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736091E-04  (-0.1147925E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.02290788
  -exchange      EXHF   =       677.46358105
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.11358103    -2546.66772426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51669847
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18935610 eV

  energy without entropy =     -219.18935610  energy(sigma->0) =     -219.18935610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time   40.1199: real time   40.0912
    CORREC:  cpu time   40.1209: real time   40.0920
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6767: real time   80.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147659E-04  (-0.4775632E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310229 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.01796219
  -exchange      EXHF   =       677.46331803
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.31490979    -2546.86922211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.52122353
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18936757 eV

  energy without entropy =     -219.18936757  energy(sigma->0) =     -219.18936757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0169
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   40.1189: real time   40.0892
    CORREC:  cpu time   40.0749: real time   40.0474
    CHARGE:  cpu time    0.0320: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   80.6297: real time   80.5743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4774850E-05  (-0.2119667E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309933 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00410038
  -exchange      EXHF   =       677.46113287
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.23446641    -2546.78872011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.53296358
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937235 eV

  energy without entropy =     -219.18937235  energy(sigma->0) =     -219.18937235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0169
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time   40.0879: real time   40.0581
    CORREC:  cpu time   40.0929: real time   40.0647
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6177: real time   80.5598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117768E-05  (-0.1084009E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99513334
  -exchange      EXHF   =       677.45961172
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.14941914    -2546.70358972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54049470
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937446 eV

  energy without entropy =     -219.18937446  energy(sigma->0) =     -219.18937446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   40.1069: real time   40.0779
    CORREC:  cpu time   40.1149: real time   40.0856
    CHARGE:  cpu time    0.0310: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6567: real time   80.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074856E-05  (-0.5515790E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309774 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99388333
  -exchange      EXHF   =       677.45925928
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.16526542    -2546.71941108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54141827
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937554 eV

  energy without entropy =     -219.18937554  energy(sigma->0) =     -219.18937554
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   40.1299: real time   40.0999
    CORREC:  cpu time   40.1249: real time   40.0966
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6907: real time   80.6339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5496825E-06  (-0.2754655E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99496396
  -exchange      EXHF   =       677.45926398
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.19612968    -2546.75027190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54034633
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937609 eV

  energy without entropy =     -219.18937609  energy(sigma->0) =     -219.18937609
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   40.0999: real time   40.0700
    CORREC:  cpu time   40.1419: real time   40.1142
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6777: real time   80.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2754552E-06  (-0.1239329E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309599 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99470747
  -exchange      EXHF   =       677.45909065
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.18001172    -2546.73413702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54044668
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937636 eV

  energy without entropy =     -219.18937636  energy(sigma->0) =     -219.18937636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0160: real time    0.0169
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   40.1379: real time   40.1101
    CORREC:  cpu time   40.1189: real time   40.0899
    CHARGE:  cpu time    0.0310: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time   80.6927: real time   80.6377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216017E-06  (-0.5957232E-07)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99411290
  -exchange      EXHF   =       677.45888512
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.17598988    -2546.73010535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54084566
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937649 eV

  energy without entropy =     -219.18937649  energy(sigma->0) =     -219.18937649
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0170: real time    0.0168
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   40.1359: real time   40.1062
    CORREC:  cpu time   40.1259: real time   40.0974
    CHARGE:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   80.6977: real time   80.6409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5763468E-07  (-0.3439458E-07)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309539 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99406743
  -exchange      EXHF   =       677.45880655
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.18015768    -2546.73426824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54081753
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18937654 eV

  energy without entropy =     -219.18937654  energy(sigma->0) =     -219.18937654
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6565


 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 -86.9260       2 -86.9260       3 -86.9260       4 -86.9260       5 -79.5496
       6 -79.5496       7 -79.5496       8 -79.5496       9 -20.6656      10 -20.6656
      11 -20.6656      12 -20.6656      13 -17.8752      14 -17.8752      15 -17.8752
      16 -17.8752      17 -18.0705      18 -18.0705      19 -18.0705      20 -18.0705
      21 -18.0110      22 -18.0110      23 -18.0110      24 -18.0110
 
 
 
 E-fermi :  -7.6796     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2983      2.00000
      2     -33.2428      2.00000
      3     -32.5236      2.00000
      4     -32.4792      2.00000
      5     -21.3997      2.00000
      6     -21.2093      2.00000
      7     -21.0168      2.00000
      8     -20.7520      2.00000
      9     -15.7338      2.00000
     10     -15.4367      2.00000
     11     -14.5041      2.00000
     12     -14.4985      2.00000
     13     -13.4400      2.00000
     14     -13.3609      2.00000
     15     -12.7515      2.00000
     16     -12.6814      2.00000
     17     -12.6198      2.00000
     18     -12.3154      2.00000
     19     -11.9187      2.00000
     20     -11.6916      2.00000
     21     -10.0267      2.00000
     22      -9.9106      2.00000
     23      -9.2487      2.00000
     24      -8.9708      2.00000
     25      -8.7329      2.00000
     26      -8.1474      2.00000
     27      -8.0479      2.00000
     28      -7.9488      2.00000
     29       8.0469      0.00000
     30       8.3228      0.00000
     31       8.9546      0.00000
     32       9.4599      0.00000
     33      10.5512      0.00000
     34      11.8934      0.00000
     35      12.3093      0.00000
     36      12.3466      0.00000
     37      12.3837      0.00000
     38      13.0607      0.00000
     39      13.5898      0.00000
     40      13.7889      0.00000
     41      13.8676      0.00000
     42      14.5452      0.00000
     43      14.5537      0.00000
     44      14.8257      0.00000
     45      15.4914      0.00000
     46      15.5774      0.00000
     47      15.7743      0.00000
     48      16.2039      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2717      2.00000
      2     -33.2437      2.00000
      3     -32.5125      2.00000
      4     -32.4906      2.00000
      5     -21.3627      2.00000
      6     -21.2676      2.00000
      7     -21.1648      2.00000
      8     -21.0487      2.00000
      9     -15.6227      2.00000
     10     -15.4772      2.00000
     11     -14.3476      2.00000
     12     -14.1735      2.00000
     13     -13.5204      2.00000
     14     -13.3577      2.00000
     15     -13.1538      2.00000
     16     -12.7356      2.00000
     17     -12.3478      2.00000
     18     -12.0628      2.00000
     19     -11.9672      2.00000
     20     -11.9052      2.00000
     21     -10.0087      2.00000
     22      -9.9224      2.00000
     23      -8.7995      2.00000
     24      -8.6512      2.00000
     25      -8.6225      2.00000
     26      -8.1766      2.00000
     27      -8.0607      2.00000
     28      -7.9206      2.00000
     29       7.7240      0.00000
     30       8.3951      0.00000
     31       8.8282      0.00000
     32       9.7317      0.00000
     33      10.0313      0.00000
     34      10.6136      0.00000
     35      11.0618      0.00000
     36      12.1726      0.00000
     37      12.2713      0.00000
     38      12.3979      0.00000
     39      13.3904      0.00000
     40      13.7590      0.00000
     41      14.4966      0.00000
     42      14.7107      0.00000
     43      14.7988      0.00000
     44      14.9775      0.00000
     45      15.2173      0.00000
     46      15.5673      0.00000
     47      16.1475      0.00000
     48      16.3712      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.1002      2.00000
      2     -33.0649      2.00000
      3     -32.7052      2.00000
      4     -32.6908      2.00000
      5     -21.2123      2.00000
      6     -21.1593      2.00000
      7     -21.0747      2.00000
      8     -20.8867      2.00000
      9     -15.4903      2.00000
     10     -15.2058      2.00000
     11     -14.8878      2.00000
     12     -14.7905      2.00000
     13     -13.3167      2.00000
     14     -13.3001      2.00000
     15     -12.7654      2.00000
     16     -12.7367      2.00000
     17     -12.5245      2.00000
     18     -12.3749      2.00000
     19     -11.8055      2.00000
     20     -11.6884      2.00000
     21     -10.1836      2.00000
     22      -9.7099      2.00000
     23      -9.6564      2.00000
     24      -9.0588      2.00000
     25      -8.4964      2.00000
     26      -8.4872      2.00000
     27      -8.1651      2.00000
     28      -7.8585      2.00000
     29       8.8643      0.00000
     30       9.5554      0.00000
     31       9.5746      0.00000
     32      10.4881      0.00000
     33      11.0339      0.00000
     34      11.2973      0.00000
     35      11.5897      0.00000
     36      12.2578      0.00000
     37      12.6036      0.00000
     38      12.7414      0.00000
     39      13.1524      0.00000
     40      13.6472      0.00000
     41      13.7788      0.00000
     42      14.0559      0.00000
     43      14.3386      0.00000
     44      14.5784      0.00000
     45      14.9704      0.00000
     46      16.0185      0.00000
     47      16.0753      0.00000
     48      16.2986      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0813      2.00000
      2     -33.0637      2.00000
      3     -32.6978      2.00000
      4     -32.6907      2.00000
      5     -21.2535      2.00000
      6     -21.2453      2.00000
      7     -21.2065      2.00000
      8     -21.0893      2.00000
      9     -15.3300      2.00000
     10     -15.2172      2.00000
     11     -14.6195      2.00000
     12     -14.6032      2.00000
     13     -13.4399      2.00000
     14     -13.3780      2.00000
     15     -13.2071      2.00000
     16     -12.8722      2.00000
     17     -12.2559      2.00000
     18     -12.1315      2.00000
     19     -11.8916      2.00000
     20     -11.8592      2.00000
     21      -9.9061      2.00000
     22      -9.7394      2.00000
     23      -9.2181      2.00000
     24      -9.0378      2.00000
     25      -8.3909      2.00000
     26      -8.2777      2.00000
     27      -8.1196      2.00000
     28      -7.8833      2.00000
     29       8.7882      0.00000
     30       9.4230      0.00000
     31       9.5953      0.00000
     32      10.2137      0.00000
     33      10.5575      0.00000
     34      10.7769      0.00000
     35      10.8134      0.00000
     36      11.4008      0.00000
     37      12.3230      0.00000
     38      12.5036      0.00000
     39      13.0031      0.00000
     40      13.5048      0.00000
     41      13.9702      0.00000
     42      14.4917      0.00000
     43      14.7793      0.00000
     44      15.0227      0.00000
     45      15.5997      0.00000
     46      16.2425      0.00000
     47      16.4048      0.00000
     48      16.7416      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2713      2.00000
      2     -33.2713      2.00000
      3     -32.5006      2.00000
      4     -32.5006      2.00000
      5     -21.3362      2.00000
      6     -21.3362      2.00000
      7     -20.8523      2.00000
      8     -20.8523      2.00000
      9     -15.5991      2.00000
     10     -15.5991      2.00000
     11     -14.4873      2.00000
     12     -14.4873      2.00000
     13     -13.3881      2.00000
     14     -13.3881      2.00000
     15     -12.7728      2.00000
     16     -12.7728      2.00000
     17     -12.4210      2.00000
     18     -12.4210      2.00000
     19     -11.8253      2.00000
     20     -11.8253      2.00000
     21      -9.9572      2.00000
     22      -9.9572      2.00000
     23      -9.1395      2.00000
     24      -9.1395      2.00000
     25      -8.4065      2.00000
     26      -8.4065      2.00000
     27      -8.0021      2.00000
     28      -8.0021      2.00000
     29       8.2278      0.00000
     30       8.2278      0.00000
     31       9.2339      0.00000
     32       9.2339      0.00000
     33      11.0715      0.00000
     34      11.0715      0.00000
     35      12.3776      0.00000
     36      12.3776      0.00000
     37      12.7801      0.00000
     38      12.7801      0.00000
     39      13.3788      0.00000
     40      13.3788      0.00000
     41      13.9475      0.00000
     42      13.9475      0.00000
     43      14.1084      0.00000
     44      14.1084      0.00000
     45      16.0870      0.00000
     46      16.0895      0.00000
     47      16.3498      0.00000
     48      16.3504      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2578      2.00000
      2     -33.2578      2.00000
      3     -32.5013      2.00000
      4     -32.5013      2.00000
      5     -21.3287      2.00000
      6     -21.3287      2.00000
      7     -21.0927      2.00000
      8     -21.0927      2.00000
      9     -15.5544      2.00000
     10     -15.5544      2.00000
     11     -14.2526      2.00000
     12     -14.2525      2.00000
     13     -13.4763      2.00000
     14     -13.4763      2.00000
     15     -12.9169      2.00000
     16     -12.9169      2.00000
     17     -12.2251      2.00000
     18     -12.2251      2.00000
     19     -11.9157      2.00000
     20     -11.9157      2.00000
     21      -9.9582      2.00000
     22      -9.9582      2.00000
     23      -8.7472      2.00000
     24      -8.7471      2.00000
     25      -8.3839      2.00000
     26      -8.3839      2.00000
     27      -7.9843      2.00000
     28      -7.9843      2.00000
     29       8.2547      0.00000
     30       8.2547      0.00000
     31       8.9722      0.00000
     32       8.9722      0.00000
     33      10.2295      0.00000
     34      10.2295      0.00000
     35      11.7995      0.00000
     36      11.7995      0.00000
     37      12.3366      0.00000
     38      12.3366      0.00000
     39      13.6114      0.00000
     40      13.6114      0.00000
     41      14.5079      0.00000
     42      14.5079      0.00000
     43      14.6326      0.00000
     44      14.6326      0.00000
     45      15.1757      0.00000
     46      15.1757      0.00000
     47      16.6030      0.00000
     48      16.6047      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0830      2.00000
      2     -33.0830      2.00000
      3     -32.6975      2.00000
      4     -32.6975      2.00000
      5     -21.2040      2.00000
      6     -21.2040      2.00000
      7     -20.9628      2.00000
      8     -20.9628      2.00000
      9     -15.3641      2.00000
     10     -15.3641      2.00000
     11     -14.8258      2.00000
     12     -14.8258      2.00000
     13     -13.3255      2.00000
     14     -13.3255      2.00000
     15     -12.7210      2.00000
     16     -12.7210      2.00000
     17     -12.4421      2.00000
     18     -12.4421      2.00000
     19     -11.7720      2.00000
     20     -11.7720      2.00000
     21     -10.0247      2.00000
     22     -10.0247      2.00000
     23      -9.3019      2.00000
     24      -9.3019      2.00000
     25      -8.5125      2.00000
     26      -8.5125      2.00000
     27      -7.9666      2.00000
     28      -7.9666      2.00000
     29       9.2134      0.00000
     30       9.2134      0.00000
     31      10.1290      0.00000
     32      10.1290      0.00000
     33      11.0249      0.00000
     34      11.0249      0.00000
     35      11.8874      0.00000
     36      11.8874      0.00000
     37      12.4995      0.00000
     38      12.4995      0.00000
     39      13.1780      0.00000
     40      13.1780      0.00000
     41      14.1126      0.00000
     42      14.1126      0.00000
     43      14.6355      0.00000
     44      14.6355      0.00000
     45      15.3863      0.00000
     46      15.3864      0.00000
     47      16.4372      0.00000
     48      16.4518      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0726      2.00000
      2     -33.0726      2.00000
      3     -32.6941      2.00000
      4     -32.6941      2.00000
      5     -21.2573      2.00000
      6     -21.2573      2.00000
      7     -21.1405      2.00000
      8     -21.1405      2.00000
      9     -15.2571      2.00000
     10     -15.2571      2.00000
     11     -14.6365      2.00000
     12     -14.6365      2.00000
     13     -13.3779      2.00000
     14     -13.3779      2.00000
     15     -13.0811      2.00000
     16     -13.0811      2.00000
     17     -12.1665      2.00000
     18     -12.1665      2.00000
     19     -11.8903      2.00000
     20     -11.8903      2.00000
     21      -9.8228      2.00000
     22      -9.8228      2.00000
     23      -9.1320      2.00000
     24      -9.1320      2.00000
     25      -8.3150      2.00000
     26      -8.3150      2.00000
     27      -8.0102      2.00000
     28      -8.0102      2.00000
     29       9.1916      0.00000
     30       9.1916      0.00000
     31      10.0112      0.00000
     32      10.0112      0.00000
     33      10.3785      0.00000
     34      10.3785      0.00000
     35      11.1175      0.00000
     36      11.1175      0.00000
     37      12.3165      0.00000
     38      12.3165      0.00000
     39      12.9865      0.00000
     40      12.9865      0.00000
     41      14.7404      0.00000
     42      14.7404      0.00000
     43      15.2147      0.00000
     44      15.2147      0.00000
     45      15.5824      0.00000
     46      15.5824      0.00000
     47      16.3744      0.00000
     48      16.3744      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  -0.064  -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
 -0.064   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.705   0.000   0.000  -1.309  -0.001
  0.007   0.001   0.001   0.000  -3.706  -0.002  -0.001  -1.305
  0.013   0.002   0.001   0.000  -0.002  -3.709  -0.001   0.009
 -0.000   0.000   0.000  -1.309  -0.001  -0.001  28.027   0.000
  0.003  -0.001  -0.000  -0.001  -1.305   0.009   0.000  28.025
  0.006  -0.002  -0.000  -0.001   0.009  -1.291   0.001  -0.007
 -0.000  -0.000  -0.000   1.020   0.000   0.001 -19.394  -0.000
 -0.000   0.001   0.000   0.000   1.017  -0.005  -0.000 -19.392
 -0.000   0.002   0.000   0.001  -0.005   1.008  -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   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.001   0.001   0.020
  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
  1.398   0.006   0.444   0.020  -0.052  -0.125   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.003  -0.006
  0.006   0.001   0.003  -0.002   0.002   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.444   0.003   0.145   0.002   0.005  -0.001  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.001   0.000  -0.000
  0.020  -0.002   0.002   1.140   0.007   0.020   0.054  -0.001   0.000   0.010  -0.000  -0.000  -0.008  -0.048   0.007  -0.009
 -0.052   0.002   0.005   0.007   1.079  -0.142  -0.001   0.055  -0.002  -0.001   0.012   0.002  -0.008   0.007   0.001  -0.016
 -0.125   0.009  -0.001   0.020  -0.142   0.866   0.000  -0.002   0.052  -0.000   0.002   0.015  -0.003  -0.008  -0.013   0.045
  0.000  -0.000  -0.000   0.054  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.055  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.002   0.000  -0.002   0.052  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.010  -0.001  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000   0.012   0.002  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.001  -0.000   0.002   0.015  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  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
  0.003  -0.000   0.000   0.007   0.001  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006   0.001  -0.000  -0.009  -0.016   0.045  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.003   0.001   0.001   0.002   0.046   0.014   0.000   0.002   0.001  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   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   0.035  -0.004   0.006   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   0.009  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.001   0.007   0.011  -0.034   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.002  -0.001  -0.034  -0.012  -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    0.0039
    FORHF :  cpu time   59.0610: real time   59.0151
    FORNL :  cpu time    0.1820: real time    0.1837
    FORCOR:  cpu time    0.4019: real time    0.4010
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  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
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.738E+01 -.134E+01 0.303E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.738E+01 0.134E+01 0.303E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.738E+01 -.134E+01 -.303E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.738E+01 0.134E+01 -.303E+01
   -.831E+02 0.291E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.238E+02 0.286E+02 0.482E+01
   0.831E+02 -.291E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.238E+02 -.286E+02 0.482E+01
   0.831E+02 0.291E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.238E+02 0.286E+02 -.482E+01
   -.831E+02 -.291E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.238E+02 -.286E+02 -.482E+01
   -.195E+02 -.455E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.195E+01 -.606E+01 -.394E+01
   0.195E+02 0.455E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.195E+01 0.606E+01 -.394E+01
   0.195E+02 -.455E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.195E+01 -.606E+01 0.394E+01
   -.195E+02 0.455E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.195E+01 0.606E+01 0.394E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.946E+00 0.495E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.946E+00 -.495E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.946E+00 0.495E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.946E+00 -.495E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.420E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.420E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.420E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.420E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.146E-03 -.387E-04 -.268E-03   0.284E-13 -.284E-13 0.355E-13   0.694E-17 -.266E-14 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.624157     -1.006298     -1.334260
      1.53639      2.28621      5.36903         0.624157      1.006298     -1.334260
      3.97279      0.03434      3.49807         0.624157     -1.006298      1.334260
      3.33641      4.60676      7.93162        -0.624157      1.006298      1.334260
      2.16840      2.20452      1.52603         5.910560     -4.033102      0.432261
      0.26800      2.43658      5.95958        -5.910560      4.033102      0.432261
      2.70440      4.52507      2.90752        -5.910560     -4.033102     -0.432261
      4.60480      0.11603      7.34107         5.910560      4.033102     -0.432261
      2.40716      3.03203      2.05362        -0.727104     -1.991201     -1.346407
      0.02924      1.60907      6.48717         0.727104      1.991201     -1.346407
      2.46564      0.71148      2.37993         0.727104     -1.991201      1.346407
      4.84356      3.92962      6.81348        -0.727104      1.991201      1.346407
      0.73287      1.45081      0.35202        -0.096496      0.299819      0.202988
      1.70353      3.19029      4.78557         0.096496     -0.299819      0.202988
      4.13993      3.77136      4.08153         0.096496      0.299819     -0.202988
      3.16927      0.86974      8.51508        -0.096496     -0.299819     -0.202988
      0.14082      2.42126      1.66879        -0.624902      0.344409      0.456774
      2.29558      2.21984      6.10234         0.624902     -0.344409      0.456774
      4.73198      0.10071      2.76476         0.624902      0.344409     -0.456774
      2.57722      4.54039      7.19831        -0.624902     -0.344409     -0.456774
      0.89513      3.16894      0.24385        -0.192924      0.514125     -0.002854
      1.54127      1.47216      4.67739         0.192924     -0.514125     -0.002854
      3.97767      0.84839      4.18970         0.192924      0.514125      0.002854
      3.33153      3.79271      8.62325        -0.192924     -0.514125      0.002854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000146     -0.000039     -0.000268


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.18937654 eV

  energy  without entropy=     -219.18937654  energy(sigma->0) =     -219.18937654
 


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


    POTLOK:  cpu time    0.4039: real time    0.4040


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


 writing wavefunctions
     LOOP+:  cpu time 1916.3667: real time 1915.3187
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    55086. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8643. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      10191. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1918.184
                            User time (sec):     1916.099
                          System time (sec):        2.086
                         Elapsed time (sec):     1917.173
  
                   Maximum memory used (kb):      131060.
                   Average memory used (kb):           0.
  
                          Minor page faults:        35398
                          Major page faults:            0
                 Voluntary context switches:          541
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         1917.175252                                1   1
    2      rspher_all                            0.015697                              3   2
    3      brgrid                                0.000102                              1   2
    4      fft3d_mpi                             0.293928                            614   2
    5        fftbas_plan_mpi                       0.267294                          614   3
    6          dfftw_execute                         0.086347                       1842   4
    7          map_backward                          0.075604                        564   4
    8            map_gather                            0.011598                      282   5
    9            map_scatter                           0.013143                      282   5
   10          map_forward                           0.092124                        664   4
   11            map_gather                            0.011225                      379   5
   12            map_scatter                           0.017174                      379   5
   13      setdij_                               0.031593                             48   2
   14      phaser                                0.015051                              8   2
   15      rpro_isp                              0.036407                              8   2
   16        fftwav_mpi                            0.017894                           24   3
   17          fftwav                                0.017878                         24   4
   18            fft3d                                 0.013206                       24   5
   19        rpromu                                0.018421                            8   3
   20          crrexp_mul_wave                       0.007996                        576   4
   21          gemm                                  0.009877                        192   4
   22      orthch                                0.011520                              1   2
   23        overl                                 0.000204                            8   3
   24        redis_proj                            0.001565                           24   3
   25        redis_pw                              0.004237                           16   3
   26        orth1                                 0.002290                           16   3
   27        lincom                                0.002129                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_charge                            1.519237                             47   2
   30        soft_charge_sym                       1.378952                           47   3
   31          w1_copy                               0.018831                        752   4
   32          fftwav_mpi                            0.477742                        752   4
   33            fftwav                                0.477324                      752   5
   34              fft3d                                 0.417801                    752   6
   35          pw_charge                             0.150772                       1692   4
   36          fft3d_mpi                             0.562284                        987   4
   37            fft3d                                 0.521337                      940   5
   38            fftbas_plan_mpi                       0.027506                       47   5
   39              dfftw_execute                         0.006460                    141   6
   40              map_backward                          0.019792                     94   6
   41                map_gather                            0.003902                   94   7
   42                map_scatter                           0.000616                   94   7
   43        depsum_sym                            0.088195                           47   3
   44          w1_copy                               0.038850                       1128   4
   45        fft3d_mpi                             0.024299                           47   3
   46          fftbas_plan_mpi                       0.023437                         47   4
   47            dfftw_execute                         0.006611                      141   5
   48            map_backward                          0.015405                       94   5
   49              map_gather                            0.002690                     47   6
   50              map_scatter                           0.002287                     47   6
   51      set_dd_paw                           18.106877                             47   2
   52        set_rsgf_all                          0.000018                           47   3
   53      edwav                               922.809134                             46   2
   54        phaser                                0.663415                          368   3
   55        fock_acc                            914.630261                          552   3
   56          w1_gather_glb                         7.639978                        552   4
   57            w1_copy                               0.064982                      552   5
   58            fftwav_mpi                            0.578441                      552   5
   59              fftwav                                0.577920                    552   6
   60                fft3d                                 0.326472                  552   7
   61          w1_copy                               0.494061                       8832   4
   62          fftwav_mpi                            7.927536                       8832   4
   63            fftwav                                7.914873                     8832   5
   64              fft3d                                 5.855863                   8832   6
   65          fock_charge_mu                      198.256401                      19872   4
   66            racc0mu_hf                           48.239770                    19872   5
   67          fft3d_mpi                           427.413935                     646944   4
   68            fft3d                               426.856587                   646944   5
   69          apply_gfac_exchange                  41.530244                     317952   4
   70          vhamil_trace                         84.536996                     317952   4
   71          rpromu_hf                            37.661713                      19872   4
   72          calc_dllmm_trans                     49.738260                     317952   4
   73          overl_fock                            5.318714                     317952   4
   74          m_sum                                 9.129672                        552   4
   75          overl1                                0.024120                        552   4
   76          racc0                                 1.089877                        552   4
   77            crrexp_mul_work_add                   0.301967                    13248   5
   78          fftext_mpi                            0.713776                       1104   4
   79            fft3d_mpi                             0.653914                     1104   5
   80              fft3d                                 0.653096                   1104   6
   81        overl                                 0.027610                          920   3
   82        redis_proj                            0.247767                         4600   3
   83        redis_pw                              0.345831                         2760   3
   84        fftwav_mpi                            0.827068                         1104   3
   85          fftwav                                0.826311                       1104   4
   86            fft3d                                 0.635647                     1104   5
   87        hamilt_local                          0.624889                          552   3
   88          vhamil                                0.258265                        552   4
   89          kinhamil                              0.365399                        552   4
   90            fftext_mpi                            0.343350                      552   5
   91              fft3d_mpi                             0.296180                    552   6
   92                fft3d                                 0.295622                  552   7
   93        orth1                                 0.076409                          552   3
   94        racc0                                 1.025881                          552   3
   95          crrexp_mul_work_add                   0.296288                      13248   4
   96        fftext_mpi                            0.366866                          552   3
   97          fft3d_mpi                             0.332136                        552   4
   98            fft3d                                 0.331534                      552   5
   99        rpro1                                 0.912330                          552   3
  100          crrexp_mul_wave                       0.246332                      13248   4
  101        eccp                                  0.379418                         1656   3
  102        w1_dscal                              0.042594                          552   3
  103        pdssyex_zheevx                        0.537394                          368   3
  104        lincom                                0.365983                          736   3
  105        orthch                                0.346319                           46   3
  106          overl                                 0.010194                        368   4
  107          redis_proj                            0.065858                       1104   4
  108          orth1                                 0.130725                        736   4
  109          lincom                                0.094827                        368   4
  110        redis_pw_over_bands                   0.111256                           46   3
  111          redis_pw_all                          0.111218                         46   4
  112            redis_pw                              0.110961                      368   5
  113      eddiag                              911.324847                             23   2
  114        phaser                                0.334670                          184   3
  115        fock_acc                            910.514008                          552   3
  116          w1_gather_glb                         7.609450                        552   4
  117            w1_copy                               0.064057                      552   5
  118            fftwav_mpi                            0.595370                      552   5
  119              fftwav                                0.594843                    552   6
  120                fft3d                                 0.347270                  552   7
  121          w1_copy                               0.396070                       8832   4
  122          fftwav_mpi                            6.960509                       8832   4
  123            fftwav                                6.951555                     8832   5
  124              fft3d                                 5.252472                   8832   6
  125          fock_charge_mu                      219.211941                      19872   4
  126            racc0mu_hf                           55.049477                    19872   5
  127          fft3d_mpi                           404.594000                     646944   4
  128            fft3d                               404.024750                   646944   5
  129          apply_gfac_exchange                  40.840135                     317952   4
  130          vhamil_trace                         82.852369                     317952   4
  131          rpromu_hf                            38.175529                      19872   4
  132          calc_dllmm_trans                     49.107284                     317952   4
  133          overl_fock                            5.228676                     317952   4
  134          m_sum                                12.152992                        552   4
  135          overl1                                0.023820                        552   4
  136          racc0                                 1.089700                        552   4
  137            crrexp_mul_work_add                   0.300071                    13248   5
  138          fftext_mpi                            0.722571                       1104   4
  139            fft3d_mpi                             0.662339                     1104   5
  140              fft3d                                 0.661490                   1104   6
  141        fftwav_mpi                            0.353008                          552   3
  142          fftwav                                0.352699                        552   4
  143            fft3d                                 0.307131                      552   5
  144        eccp                                  0.069029                          552   3
  145        w1_dot                                0.010948                          552   3
  146      force_and_stress                     59.605979                              1   2
  147        forloc                                0.003860                            1   3
  148        rspher_all                            0.007608                            3   3
  149        phaser                                0.014695                            8   3
  150        rproxyz                               0.356330                            8   3
  151          rspher_all                            0.273060                         32   4
  152          rpro_isp                              0.082997                         24   4
  153            fftwav_mpi                            0.048769                       72   5
  154              fftwav                                0.048738                     72   6
  155                fft3d                                 0.039433                   72   7
  156            rpromu                                0.034051                       24   5
  157              crrexp_mul_wave                       0.010712                   1728   6
  158              gemm                                  0.022163                    576   6
  159        w1_copy                               0.016557                          408   3
  160        fftwav_mpi                            0.324608                          408   3
  161          fftwav                                0.324021                        408   4
  162            fft3d                                 0.253876                      408   5
  163        fft3d_mpi                            17.676089                        28139   3
  164          fft3d                                17.638885                      28128   4
  165          fftbas_plan_mpi                       0.004980                         11   4
  166            dfftw_execute                         0.001606                       33   5
  167            map_backward                          0.001612                       12   5
  168              map_gather                            0.000245                      6   6
  169              map_scatter                           0.000278                      6   6
  170            map_forward                           0.001482                       10   5
  171              map_gather                            0.000254                      5   6
  172              map_scatter                           0.000241                      5   6
  173        apply_gfac                            1.533507                        13824   3
  174        rpro1_hf                             14.187483                        55296   3
  175        calc_dllmm_trans                     10.430595                        55296   3
  176        eccp_nl_fock                          1.622825                       995328   3
  177        fornlr                                0.179760                            1   3
  178          rspher_all                            0.031434                          3   4
  179          phaser                                0.044541                         24   4
  180          rpro_isp                              0.102275                         24   4
  181            fftwav_mpi                            0.053015                       72   5
  182              fftwav                                0.052963                     72   6
  183                fft3d                                 0.041189                   72   7
  184            rpromu                                0.049056                       24   5
  185              crrexp_mul_wave                       0.020148                   1728   6
  186              gemm                                  0.027489                    576   6
  187        fordep                                0.003325                            1   3
  188          setdij_                               0.003236                          6   4
  189        setdij_                               0.000533                            1   3
  190        set_dd_paw                            0.384390                            1   3
  191          set_rsgf_all                          0.000001                          1   4
  192        forhar                                0.001734                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 864.473660     1348020
 fock_charge_mu                        314.179095       39744
 vhamil_trace                          167.389365      635904
 calc_dllmm_trans                      109.276139      691200
 racc0mu_hf                            103.289247       39744
 fock_acc                               84.703940        1104
 apply_gfac_exchange                    82.370379      635904
 rpromu_hf                              75.837242       39744
 m_sum                                  21.282665        1104
 set_dd_paw                             18.491248          48
 rpro1_hf                               14.187483       55296
 w1_gather_glb                          13.946578        1104
 force_and_stress                       12.862080           1
 overl_fock                             10.547390      635904
 fftwav                                  4.648767       21752
 total_time                              3.404880           1
 racc0                                   2.307132        1656
 eccp_nl_fock                            1.622825      995328
 apply_gfac                              1.533507       13824
 edwav                                   1.277843          46
 fft3d_mpi                               1.202588     1326987
 w1_copy                                 1.093408       21056
 phaser                                  1.072372         592
 crrexp_mul_work_add                     0.898326       39744
 rpro1                                   0.665998         552
 pdssyex_zheevx                          0.537394         368
 lincom                                  0.462939        1112
 redis_pw                                0.461030        3144
 eccp                                    0.448447        2208
 rspher_all                              0.327799          41
 redis_proj                              0.315190        5728
 crrexp_mul_wave                         0.285187       17280
 vhamil                                  0.258265         552
 orth1                                   0.209424        1304
 fftext_mpi                              0.201994        3312
 soft_charge_sym                         0.169324          47
 pw_charge                               0.150772        1692
 dfftw_execute                           0.101023        2157
 map_backward                            0.077654         764
 map_forward                             0.064712         674
 gemm                                    0.059529        1344
 depsum_sym                              0.049345          47
 overl1                                  0.047940        1104
 orthch                                  0.045810          47
 eddiag                                  0.043184          23
 w1_dscal                                0.042594         552
 overl                                   0.038007        1296
 setdij_                                 0.035362          55
 map_scatter                             0.033739         813
 map_gather                              0.029914         813
 set_charge                              0.027791          47
 fftwav_mpi                              0.024834       21752
 kinhamil                                0.022049         552
 fftbas_plan_mpi                         0.016174         719
 w1_dot                                  0.010948         552
 forloc                                  0.003860           1
 rpromu                                  0.003143          56
 forhar                                  0.001734           1
 fornlr                                  0.001510           1
 hamilt_local                            0.001224         552
 rpro_isp                                0.000473          56
 rproxyz                                 0.000274           8
 redis_pw_all                            0.000257          46
 brgrid                                  0.000102           1
 fordep                                  0.000089           1
 redis_pw_over_bands                     0.000038          47
 set_rsgf_all                            0.000019          48
 ---------------------------------------------------------------
  summed up times    1917.17525196075     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           1917.175252           1
 fock_acc                             1825.144269        1104
 edwav                                 922.809134          46
 eddiag                                911.324847          23
 fft3d                                 864.473660     1348020
 fft3d_mpi                             852.509106     1326987
 fock_charge_mu                        417.468342       39744
 vhamil_trace                          167.389365      635904
 calc_dllmm_trans                      109.276139      691200
 racc0mu_hf                            103.289247       39744
 apply_gfac_exchange                    82.370379      635904
 rpromu_hf                              75.837242       39744
 force_and_stress                       59.605979           1
 m_sum                                  21.282665        1104
 set_dd_paw                             18.491266          48
 fftwav_mpi                             18.163959       21752
 fftwav                                 18.139125       21752
 w1_gather_glb                          15.249427        1104
 rpro1_hf                               14.187483       55296
 overl_fock                             10.547390      635904
 racc0                                   3.205458        1656
 fftext_mpi                              2.146564        3312
 eccp_nl_fock                            1.622825      995328
 apply_gfac                              1.533507       13824
 set_charge                              1.519237          47
 soft_charge_sym                         1.378952          47
 w1_copy                                 1.093408       21056
 phaser                                  1.072372         592
 rpro1                                   0.912330         552
 crrexp_mul_work_add                     0.898326       39744
 hamilt_local                            0.624889         552
 pdssyex_zheevx                          0.537394         368
 lincom                                  0.462939        1112
 redis_pw                                0.461030        3144
 eccp                                    0.448447        2208
 kinhamil                                0.365399         552
 orthch                                  0.357839          47
 rproxyz                                 0.356330           8
 rspher_all                              0.327799          41
 fftbas_plan_mpi                         0.323217         719
 redis_proj                              0.315190        5728
 crrexp_mul_wave                         0.285187       17280
 vhamil                                  0.258265         552
 rpro_isp                                0.221679          56
 orth1                                   0.209424        1304
 fornlr                                  0.179760           1
 pw_charge                               0.150772        1692
 map_backward                            0.112413         764
 redis_pw_over_bands                     0.111256          47
 redis_pw_all                            0.111218          46
 rpromu                                  0.101528          56
 dfftw_execute                           0.101023        2157
 map_forward                             0.093606         674
 depsum_sym                              0.088195          47
 gemm                                    0.059529        1344
 overl1                                  0.047940        1104
 w1_dscal                                0.042594         552
 overl                                   0.038007        1296
 setdij_                                 0.035362          55
 map_scatter                             0.033739         813
 map_gather                              0.029914         813
 w1_dot                                  0.010948         552
 forloc                                  0.003860           1
 fordep                                  0.003325           1
 forhar                                  0.001734           1
 brgrid                                  0.000102           1
 set_rsgf_all                            0.000019          48
 ---------------------------------------------------------------
 
Profiling took   1.535215  0.738274  0.003888  0.003846 seconds
Profiling took   1.251126 seconds
