 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  05:01:43
 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] = [ 14.37, 28.73] = [ 57.79,231.16] Ry 
 Optimized for a Real-space Cutoff    1.13 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    14.366     6.079    0.24E-04    0.62E-05    0.24E-07
   0     10    14.366     8.448    0.43E-04    0.48E-04    0.38E-06
   0     10    14.366    93.958    0.61E-04    0.23E-04    0.90E-06
   1      9    14.366     2.481    0.39E-05    0.74E-05    0.18E-06
   1      9    14.366     1.887    0.55E-04    0.97E-04    0.36E-06
   1      9    14.366     1.919    0.40E-03    0.39E-03    0.86E-06
   2      9    14.366     1.845    0.56E-04    0.10E-03    0.20E-06
   2      9    14.366     2.455    0.11E-03    0.20E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 14.37, 28.73] = [ 57.79,231.16] 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    14.366     6.557    0.81E-04    0.29E-04    0.96E-06
   0      9    14.366     3.134    0.11E-03    0.23E-04    0.13E-05
   0      9    14.366     0.493    0.10E-03    0.43E-04    0.78E-06
   1      9    14.366     1.858    0.16E-03    0.31E-04    0.55E-06
   1      9    14.366     1.158    0.74E-04    0.16E-03    0.69E-06
   1      9    14.366     0.989    0.29E-03    0.27E-04    0.96E-06
   2      8    14.366     3.124    0.38E-03    0.47E-03    0.18E-06
   2      8    14.366     2.755    0.31E-03    0.39E-03    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 14.17, 28.82] = [ 56.25,232.56] Ry 
 Optimized for a Real-space Cutoff    0.98 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    14.173    34.671    0.21E-03    0.36E-03    0.29E-06
   0      8    14.173    17.046    0.21E-03    0.35E-03    0.29E-06
   1      8    14.173     4.173    0.36E-04    0.26E-03    0.52E-06
   1      8    14.173     3.793    0.39E-04    0.25E-03    0.47E-06
   2      7    14.173     2.344    0.38E-03    0.98E-03    0.35E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0117 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (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 =  73728
   max r-space proj   IRMAX =   2281   max aug-charges    IRDMAX=   2412
   dimension x,y,z NGX =    36 NGY =   32 NGZ =   64
   dimension x,y,z NGXF=    72 NGYF=   64 NGZF=  128
   support grid    NGXF=    72 NGYF=   64 NGZF=  128
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 11.46, 12.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 22.93, 24.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    34 NGY =   32 NGZ =   61
 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  =  800.0 eV  58.80 Ry    7.67 a.u.  11.24 10.70 20.45*2*pi/ulx,y,z
   ENINI  =  800.0     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  :      800.00
  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  :      800.00
  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:   10335
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   10298
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   10288
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   10296
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   10312
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   10300
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   10284
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   10278

 maximum and minimum number of plane-waves per node :     10335    10278

 maximum number of plane-waves:     10335
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   10   IZMAX=   20
   IXMIN=  -11   IYMIN=  -11   IZMIN=  -20

 WARNING: aliasing errors must be expected set NGX to  46 to avoid them
 WARNING: aliasing errors must be expected set NGY to  44 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 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   3200.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   3200.0
 Maximum index for augmentation-charges in exchange          524
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    59216. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8733. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      12348. kBytes
 
     INWAV:  cpu time    0.2280: real time    0.2275
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 21   NGZ = 41
  (NGX  = 72   NGY  = 64   NGZ  =128)
  gives a total of  19803 points

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


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


 Maximum index for non-local projection operator         2167
 Maximum index for augmentation-charges          303 (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    0.0240: real time    0.0240
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   50.6073: real time   50.5725
    CORREC:  cpu time   51.0412: real time   51.0060
    CHARGE:  cpu time    0.0380: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time  102.1015: real time  102.3060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169611E+03  (-0.1467220E+01)
 number of electron      56.0000014 magnetization 
 augmentation part        0.3983777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.16843873
  -exchange      EXHF   =       670.41732523
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.85141486    -2598.61106779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.58200017
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96112618 eV

  energy without entropy =     -216.96112618  energy(sigma->0) =     -216.96112618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3864
    TRIAL :  cpu time   50.7043: real time   50.6682
    CORREC:  cpu time   50.8863: real time   50.8506
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  102.0425: real time  101.9704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471231E+01  (-0.4711774E+00)
 number of electron      56.0000013 magnetization 
 augmentation part        0.4194037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1216.68472346
  -exchange      EXHF   =       671.45441111
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2429.68139276    -2432.15266340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.86241433
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.43235692 eV

  energy without entropy =     -218.43235692  energy(sigma->0) =     -218.43235692
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   50.5643: real time   50.5254
    CORREC:  cpu time   50.8583: real time   50.8224
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.8725: real time  101.7990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4679218E+00  (-0.3304272E+00)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4518615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1219.72524010
  -exchange      EXHF   =       672.96616660
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2584.08309298    -2586.61324130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.74269731
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.90027872 eV

  energy without entropy =     -218.90027872  energy(sigma->0) =     -218.90027872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3864
    TRIAL :  cpu time   50.5743: real time   50.5359
    CORREC:  cpu time   50.8923: real time   50.8548
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.9175: real time  101.8424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3405717E+00  (-0.6567494E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4558337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.66531491
  -exchange      EXHF   =       675.95764596
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.52038575    -2561.13295007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.05225752
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.24085037 eV

  energy without entropy =     -219.24085037  energy(sigma->0) =     -219.24085037
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   50.6033: real time   50.5655
    CORREC:  cpu time   50.8593: real time   50.8243
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.9125: real time  101.8416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6556977E-01  (-0.4872692E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4605272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.26815049
  -exchange      EXHF   =       676.27749704
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2535.72259643    -2538.34169288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.82831066
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.30642014 eV

  energy without entropy =     -219.30642014  energy(sigma->0) =     -219.30642014
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   50.5723: real time   50.5344
    CORREC:  cpu time   50.8793: real time   50.8419
    CHARGE:  cpu time    0.0400: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time  101.9025: real time  101.8280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4887182E-01  (-0.1913467E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4616873 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.96026079
  -exchange      EXHF   =       676.37632857
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2545.32582416    -2547.95019257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.27863175
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35529196 eV

  energy without entropy =     -219.35529196  energy(sigma->0) =     -219.35529196
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   50.5723: real time   50.5347
    CORREC:  cpu time   50.8853: real time   50.8498
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.9085: real time  101.8365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911663E-01  (-0.1192531E-01)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4621524 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.19293053
  -exchange      EXHF   =       676.93226918
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.15589321    -2559.78695879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.61432208
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37440859 eV

  energy without entropy =     -219.37440859  energy(sigma->0) =     -219.37440859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   50.5573: real time   50.5206
    CORREC:  cpu time   50.8643: real time   50.8285
    CHARGE:  cpu time    0.0400: real time    0.0399
    --------------------------------------------
      LOOP:  cpu time  101.8715: real time  101.8006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192969E-01  (-0.4320085E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4635899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.02030444
  -exchange      EXHF   =       677.40889437
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2553.93694735    -2556.57376390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.26975208
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38633828 eV

  energy without entropy =     -219.38633828  energy(sigma->0) =     -219.38633828
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5873: real time   50.5506
    CORREC:  cpu time   50.8353: real time   50.8001
    CHARGE:  cpu time    0.0410: real time    0.0414
    --------------------------------------------
      LOOP:  cpu time  101.8745: real time  101.8032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4316431E-02  (-0.1682475E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4646526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82513735
  -exchange      EXHF   =       677.42669056
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2554.89397354    -2557.53469735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.48312454
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39065471 eV

  energy without entropy =     -219.39065471  energy(sigma->0) =     -219.39065471
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0227
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   50.6153: real time   50.5773
    CORREC:  cpu time   50.8293: real time   50.7933
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.8955: real time  101.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1683880E-02  (-0.9309221E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4654773 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.59653535
  -exchange      EXHF   =       677.40084375
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.29604610    -2558.93891424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68541928
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39233859 eV

  energy without entropy =     -219.39233859  energy(sigma->0) =     -219.39233859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   50.5663: real time   50.5283
    CORREC:  cpu time   50.8753: real time   50.8395
    CHARGE:  cpu time    0.0400: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time  101.8925: real time  101.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308140E-03  (-0.3638317E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4658367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.56754421
  -exchange      EXHF   =       677.40389893
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.59163579    -2558.23599275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71690757
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39326941 eV

  energy without entropy =     -219.39326941  energy(sigma->0) =     -219.39326941
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   50.6193: real time   50.5811
    CORREC:  cpu time   50.8783: real time   50.8414
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.9485: real time  101.8734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3641564E-03  (-0.1665121E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4659948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65618019
  -exchange      EXHF   =       677.42423117
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.67826466    -2558.32341260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.64817702
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39363356 eV

  energy without entropy =     -219.39363356  energy(sigma->0) =     -219.39363356
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5503: real time   50.5122
    CORREC:  cpu time   50.8573: real time   50.8204
    CHARGE:  cpu time    0.0380: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time  101.8565: real time  102.0493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1664846E-03  (-0.9085210E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4659956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73339261
  -exchange      EXHF   =       677.44135558
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.64716898    -2559.29283973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.58773269
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39380005 eV

  energy without entropy =     -219.39380005  energy(sigma->0) =     -219.39380005
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   50.5353: real time   50.4984
    CORREC:  cpu time   50.8053: real time   50.7686
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.7905: real time  101.7186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9084848E-04  (-0.4805151E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4660429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74383533
  -exchange      EXHF   =       677.44601864
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.90145611    -2559.54729689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.58187384
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39389090 eV

  energy without entropy =     -219.39389090  energy(sigma->0) =     -219.39389090
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   50.5533: real time   50.5163
    CORREC:  cpu time   50.8493: real time   50.8123
    CHARGE:  cpu time    0.0390: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.8515: real time  101.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4800969E-04  (-0.3209799E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4662006 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71441189
  -exchange      EXHF   =       677.44242045
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.94575509    -2559.59177410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.60756887
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39393891 eV

  energy without entropy =     -219.39393891  energy(sigma->0) =     -219.39393891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5783: real time   50.5423
    CORREC:  cpu time   50.8723: real time   50.8370
    CHARGE:  cpu time    0.0390: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.9005: real time  101.8299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3210337E-04  (-0.1454735E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4663531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.67928864
  -exchange      EXHF   =       677.43726672
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.10295061    -2559.74930981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63723031
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39397101 eV

  energy without entropy =     -219.39397101  energy(sigma->0) =     -219.39397101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   50.5773: real time   50.5405
    CORREC:  cpu time   50.8493: real time   50.8124
    CHARGE:  cpu time    0.0410: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time  101.8785: real time  101.8045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455540E-04  (-0.9292993E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4664865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.66674777
  -exchange      EXHF   =       677.43582232
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.28641248    -2559.93306196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.64805105
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39398557 eV

  energy without entropy =     -219.39398557  energy(sigma->0) =     -219.39398557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time   50.5853: real time   50.5479
    CORREC:  cpu time   50.8963: real time   50.8591
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.9325: real time  101.8588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9232155E-05  (-0.3853608E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.66179308
  -exchange      EXHF   =       677.43571021
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.49160818    -2560.13849348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65266705
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39399480 eV

  energy without entropy =     -219.39399480  energy(sigma->0) =     -219.39399480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0227
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5673: real time   50.5300
    CORREC:  cpu time   50.8363: real time   50.8004
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.8535: real time  101.7818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3860891E-05  (-0.1808080E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65641415
  -exchange      EXHF   =       677.43511281
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.53260916    -2560.17954466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65740224
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39399866 eV

  energy without entropy =     -219.39399866  energy(sigma->0) =     -219.39399866
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0227
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5723: real time   50.5348
    CORREC:  cpu time   50.8783: real time   50.8404
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.9015: real time  101.8267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805863E-05  (-0.9031854E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665350 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65100278
  -exchange      EXHF   =       677.43417668
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.55525252    -2560.20219440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66187290
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400046 eV

  energy without entropy =     -219.39400046  energy(sigma->0) =     -219.39400046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0230: real time    0.0227
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   50.5703: real time   50.5334
    CORREC:  cpu time   50.8653: real time   50.8287
    CHARGE:  cpu time    0.0410: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time  101.8865: real time  101.8137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8991899E-06  (-0.5405647E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.64824078
  -exchange      EXHF   =       677.43351377
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.60547175    -2560.25244168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66394485
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400136 eV

  energy without entropy =     -219.39400136  energy(sigma->0) =     -219.39400136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3879: real time    0.3864
    TRIAL :  cpu time   50.5823: real time   50.5451
    CORREC:  cpu time   50.8753: real time   50.8384
    CHARGE:  cpu time    0.0400: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time  101.9085: real time  101.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5410823E-06  (-0.3034326E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.64843959
  -exchange      EXHF   =       677.43329247
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.68518520    -2560.33220710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66347331
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400190 eV

  energy without entropy =     -219.39400190  energy(sigma->0) =     -219.39400190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   50.5783: real time   50.5397
    CORREC:  cpu time   50.8473: real time   50.8116
    CHARGE:  cpu time    0.0390: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.8765: real time  101.8021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3035761E-06  (-0.1673884E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.64970923
  -exchange      EXHF   =       677.43332336
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.74767486    -2560.39474027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66219136
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400221 eV

  energy without entropy =     -219.39400221  energy(sigma->0) =     -219.39400221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0227
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   50.5573: real time   50.5191
    CORREC:  cpu time   50.8683: real time   50.8321
    CHARGE:  cpu time    0.0400: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time  101.8765: real time  101.8026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645599E-06  (-0.9275439E-07)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65045515
  -exchange      EXHF   =       677.43334528
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.77999523    -2560.42708383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66144433
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400237 eV

  energy without entropy =     -219.39400237  energy(sigma->0) =     -219.39400237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0226
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   50.5983: real time   50.5609
    CORREC:  cpu time   50.8583: real time   50.8223
    CHARGE:  cpu time    0.0370: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  101.9045: real time  102.1063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8759616E-07  (-0.5587777E-07)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65056436
  -exchange      EXHF   =       677.43330740
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.79801246    -2560.44511146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66128692
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39400246 eV

  energy without entropy =     -219.39400246  energy(sigma->0) =     -219.39400246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5967


 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 -86.9038       2 -86.9038       3 -86.9038       4 -86.9038       5 -79.4413
       6 -79.4413       7 -79.4413       8 -79.4413       9 -20.6575      10 -20.6575
      11 -20.6575      12 -20.6575      13 -17.8676      14 -17.8676      15 -17.8676
      16 -17.8676      17 -18.0640      18 -18.0640      19 -18.0640      20 -18.0640
      21 -18.0046      22 -18.0046      23 -18.0046      24 -18.0046
 
 
 
 E-fermi :  -7.7534     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2670      2.00000
      2     -33.2114      2.00000
      3     -32.4910      2.00000
      4     -32.4464      2.00000
      5     -21.3986      2.00000
      6     -21.2085      2.00000
      7     -21.0150      2.00000
      8     -20.7502      2.00000
      9     -15.7392      2.00000
     10     -15.4414      2.00000
     11     -14.5095      2.00000
     12     -14.5057      2.00000
     13     -13.4493      2.00000
     14     -13.3693      2.00000
     15     -12.7623      2.00000
     16     -12.6912      2.00000
     17     -12.6271      2.00000
     18     -12.3239      2.00000
     19     -11.9271      2.00000
     20     -11.6988      2.00000
     21     -10.0343      2.00000
     22      -9.9200      2.00000
     23      -9.2596      2.00000
     24      -8.9834      2.00000
     25      -8.7449      2.00000
     26      -8.1649      2.00000
     27      -8.0642      2.00000
     28      -7.9642      2.00000
     29       8.0471      0.00000
     30       8.3242      0.00000
     31       8.9530      0.00000
     32       9.4577      0.00000
     33      10.5470      0.00000
     34      11.8925      0.00000
     35      12.3046      0.00000
     36      12.3438      0.00000
     37      12.3833      0.00000
     38      13.0587      0.00000
     39      13.5882      0.00000
     40      13.7858      0.00000
     41      13.8639      0.00000
     42      14.5408      0.00000
     43      14.5539      0.00000
     44      14.8228      0.00000
     45      15.4910      0.00000
     46      15.5766      0.00000
     47      15.7212      0.00000
     48      16.8684      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2404      2.00000
      2     -33.2122      2.00000
      3     -32.4798      2.00000
      4     -32.4578      2.00000
      5     -21.3618      2.00000
      6     -21.2669      2.00000
      7     -21.1634      2.00000
      8     -21.0477      2.00000
      9     -15.6293      2.00000
     10     -15.4841      2.00000
     11     -14.3551      2.00000
     12     -14.1800      2.00000
     13     -13.5290      2.00000
     14     -13.3662      2.00000
     15     -13.1628      2.00000
     16     -12.7459      2.00000
     17     -12.3556      2.00000
     18     -12.0716      2.00000
     19     -11.9768      2.00000
     20     -11.9139      2.00000
     21     -10.0169      2.00000
     22      -9.9311      2.00000
     23      -8.8122      2.00000
     24      -8.6638      2.00000
     25      -8.6348      2.00000
     26      -8.1898      2.00000
     27      -8.0767      2.00000
     28      -7.9368      2.00000
     29       7.7254      0.00000
     30       8.3979      0.00000
     31       8.8260      0.00000
     32       9.7297      0.00000
     33      10.0310      0.00000
     34      10.6128      0.00000
     35      11.0594      0.00000
     36      12.1704      0.00000
     37      12.2685      0.00000
     38      12.3964      0.00000
     39      13.3878      0.00000
     40      13.7558      0.00000
     41      14.4937      0.00000
     42      14.7071      0.00000
     43      14.7962      0.00000
     44      14.9757      0.00000
     45      15.2132      0.00000
     46      15.5621      0.00000
     47      16.2778      0.00000
     48      16.4803      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0687      2.00000
      2     -33.0332      2.00000
      3     -32.6729      2.00000
      4     -32.6584      2.00000
      5     -21.2111      2.00000
      6     -21.1587      2.00000
      7     -21.0733      2.00000
      8     -20.8852      2.00000
      9     -15.4953      2.00000
     10     -15.2128      2.00000
     11     -14.8938      2.00000
     12     -14.7965      2.00000
     13     -13.3249      2.00000
     14     -13.3087      2.00000
     15     -12.7748      2.00000
     16     -12.7475      2.00000
     17     -12.5315      2.00000
     18     -12.3838      2.00000
     19     -11.8145      2.00000
     20     -11.6975      2.00000
     21     -10.1924      2.00000
     22      -9.7192      2.00000
     23      -9.6667      2.00000
     24      -9.0690      2.00000
     25      -8.5124      2.00000
     26      -8.5006      2.00000
     27      -8.1797      2.00000
     28      -7.8735      2.00000
     29       8.8637      0.00000
     30       9.5553      0.00000
     31       9.5726      0.00000
     32      10.4848      0.00000
     33      11.0302      0.00000
     34      11.2944      0.00000
     35      11.5859      0.00000
     36      12.2542      0.00000
     37      12.6008      0.00000
     38      12.7393      0.00000
     39      13.1500      0.00000
     40      13.6445      0.00000
     41      13.7782      0.00000
     42      14.0552      0.00000
     43      14.3367      0.00000
     44      14.5806      0.00000
     45      14.9672      0.00000
     46      16.0232      0.00000
     47      16.1039      0.00000
     48      16.4335      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0497      2.00000
      2     -33.0319      2.00000
      3     -32.6654      2.00000
      4     -32.6582      2.00000
      5     -21.2529      2.00000
      6     -21.2444      2.00000
      7     -21.2054      2.00000
      8     -21.0882      2.00000
      9     -15.3351      2.00000
     10     -15.2229      2.00000
     11     -14.6257      2.00000
     12     -14.6101      2.00000
     13     -13.4493      2.00000
     14     -13.3873      2.00000
     15     -13.2155      2.00000
     16     -12.8816      2.00000
     17     -12.2639      2.00000
     18     -12.1405      2.00000
     19     -11.8999      2.00000
     20     -11.8672      2.00000
     21      -9.9147      2.00000
     22      -9.7478      2.00000
     23      -9.2288      2.00000
     24      -9.0482      2.00000
     25      -8.4059      2.00000
     26      -8.2927      2.00000
     27      -8.1351      2.00000
     28      -7.8986      2.00000
     29       8.7882      0.00000
     30       9.4242      0.00000
     31       9.5934      0.00000
     32      10.2135      0.00000
     33      10.5565      0.00000
     34      10.7742      0.00000
     35      10.8108      0.00000
     36      11.3975      0.00000
     37      12.3213      0.00000
     38      12.5013      0.00000
     39      13.0001      0.00000
     40      13.5015      0.00000
     41      13.9691      0.00000
     42      14.4902      0.00000
     43      14.7775      0.00000
     44      15.0195      0.00000
     45      15.6004      0.00000
     46      16.2239      0.00000
     47      16.4058      0.00000
     48      16.6832      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2400      2.00000
      2     -33.2400      2.00000
      3     -32.4679      2.00000
      4     -32.4679      2.00000
      5     -21.3350      2.00000
      6     -21.3350      2.00000
      7     -20.8504      2.00000
      8     -20.8504      2.00000
      9     -15.6050      2.00000
     10     -15.6050      2.00000
     11     -14.4929      2.00000
     12     -14.4929      2.00000
     13     -13.3962      2.00000
     14     -13.3962      2.00000
     15     -12.7837      2.00000
     16     -12.7837      2.00000
     17     -12.4281      2.00000
     18     -12.4281      2.00000
     19     -11.8327      2.00000
     20     -11.8327      2.00000
     21      -9.9656      2.00000
     22      -9.9656      2.00000
     23      -9.1509      2.00000
     24      -9.1509      2.00000
     25      -8.4192      2.00000
     26      -8.4192      2.00000
     27      -8.0175      2.00000
     28      -8.0175      2.00000
     29       8.2282      0.00000
     30       8.2282      0.00000
     31       9.2321      0.00000
     32       9.2321      0.00000
     33      11.0686      0.00000
     34      11.0686      0.00000
     35      12.3761      0.00000
     36      12.3761      0.00000
     37      12.7776      0.00000
     38      12.7776      0.00000
     39      13.3773      0.00000
     40      13.3773      0.00000
     41      13.9448      0.00000
     42      13.9448      0.00000
     43      14.1061      0.00000
     44      14.1061      0.00000
     45      16.0988      0.00000
     46      16.1078      0.00000
     47      16.3521      0.00000
     48      16.3540      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2265      2.00000
      2     -33.2265      2.00000
      3     -32.4686      2.00000
      4     -32.4686      2.00000
      5     -21.3279      2.00000
      6     -21.3279      2.00000
      7     -21.0917      2.00000
      8     -21.0917      2.00000
      9     -15.5619      2.00000
     10     -15.5619      2.00000
     11     -14.2601      2.00000
     12     -14.2601      2.00000
     13     -13.4853      2.00000
     14     -13.4853      2.00000
     15     -12.9271      2.00000
     16     -12.9271      2.00000
     17     -12.2342      2.00000
     18     -12.2342      2.00000
     19     -11.9251      2.00000
     20     -11.9251      2.00000
     21      -9.9672      2.00000
     22      -9.9672      2.00000
     23      -8.7599      2.00000
     24      -8.7599      2.00000
     25      -8.3974      2.00000
     26      -8.3974      2.00000
     27      -8.0016      2.00000
     28      -8.0016      2.00000
     29       8.2557      0.00000
     30       8.2557      0.00000
     31       8.9720      0.00000
     32       8.9720      0.00000
     33      10.2280      0.00000
     34      10.2280      0.00000
     35      11.7968      0.00000
     36      11.7968      0.00000
     37      12.3341      0.00000
     38      12.3341      0.00000
     39      13.6102      0.00000
     40      13.6102      0.00000
     41      14.5050      0.00000
     42      14.5050      0.00000
     43      14.6297      0.00000
     44      14.6300      0.00000
     45      15.1748      0.00000
     46      15.1749      0.00000
     47      16.5620      0.00000
     48      16.5622      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0514      2.00000
      2     -33.0514      2.00000
      3     -32.6651      2.00000
      4     -32.6651      2.00000
      5     -21.2029      2.00000
      6     -21.2029      2.00000
      7     -20.9613      2.00000
      8     -20.9613      2.00000
      9     -15.3691      2.00000
     10     -15.3691      2.00000
     11     -14.8317      2.00000
     12     -14.8317      2.00000
     13     -13.3334      2.00000
     14     -13.3334      2.00000
     15     -12.7308      2.00000
     16     -12.7308      2.00000
     17     -12.4493      2.00000
     18     -12.4493      2.00000
     19     -11.7805      2.00000
     20     -11.7805      2.00000
     21     -10.0332      2.00000
     22     -10.0332      2.00000
     23      -9.3117      2.00000
     24      -9.3117      2.00000
     25      -8.5258      2.00000
     26      -8.5258      2.00000
     27      -7.9812      2.00000
     28      -7.9812      2.00000
     29       9.2128      0.00000
     30       9.2128      0.00000
     31      10.1265      0.00000
     32      10.1265      0.00000
     33      11.0225      0.00000
     34      11.0225      0.00000
     35      11.8836      0.00000
     36      11.8836      0.00000
     37      12.4970      0.00000
     38      12.4970      0.00000
     39      13.1762      0.00000
     40      13.1763      0.00000
     41      14.1113      0.00000
     42      14.1113      0.00000
     43      14.6348      0.00000
     44      14.6349      0.00000
     45      15.3850      0.00000
     46      15.3859      0.00000
     47      16.2990      0.00000
     48      16.3534      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0409      2.00000
      2     -33.0409      2.00000
      3     -32.6617      2.00000
      4     -32.6617      2.00000
      5     -21.2564      2.00000
      6     -21.2564      2.00000
      7     -21.1394      2.00000
      8     -21.1394      2.00000
      9     -15.2624      2.00000
     10     -15.2624      2.00000
     11     -14.6429      2.00000
     12     -14.6429      2.00000
     13     -13.3864      2.00000
     14     -13.3864      2.00000
     15     -13.0904      2.00000
     16     -13.0904      2.00000
     17     -12.1751      2.00000
     18     -12.1751      2.00000
     19     -11.8988      2.00000
     20     -11.8988      2.00000
     21      -9.8313      2.00000
     22      -9.8313      2.00000
     23      -9.1425      2.00000
     24      -9.1425      2.00000
     25      -8.3290      2.00000
     26      -8.3290      2.00000
     27      -8.0253      2.00000
     28      -8.0253      2.00000
     29       9.1921      0.00000
     30       9.1921      0.00000
     31      10.0102      0.00000
     32      10.0102      0.00000
     33      10.3763      0.00000
     34      10.3763      0.00000
     35      11.1152      0.00000
     36      11.1152      0.00000
     37      12.3144      0.00000
     38      12.3144      0.00000
     39      12.9840      0.00000
     40      12.9840      0.00000
     41      14.7388      0.00000
     42      14.7388      0.00000
     43      15.2128      0.00000
     44      15.2129      0.00000
     45      15.5809      0.00000
     46      15.5809      0.00000
     47      16.3711      0.00000
     48      16.3712      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
  9.927   0.012  -0.064  -0.001   0.006   0.013  -0.000   0.003
  0.012  -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  -3.704   0.000   0.000  -1.310  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.306
  0.013   0.002   0.001   0.000  -0.002  -3.708  -0.001   0.009
 -0.000   0.000   0.000  -1.310  -0.001  -0.001  28.029   0.000
  0.003  -0.001  -0.000  -0.001  -1.306   0.009   0.000  28.026
  0.006  -0.002  -0.000  -0.001   0.009  -1.292   0.001  -0.007
 -0.000  -0.000  -0.000   1.021   0.000   0.001 -19.396  -0.000
 -0.000   0.001   0.000   0.000   1.018  -0.005  -0.000 -19.393
 -0.000   0.002   0.000   0.001  -0.005   1.009  -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   0.013  -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  -0.000   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
  1.387   0.021   0.399   0.019  -0.051  -0.122   0.000  -0.001  -0.003  -0.000  -0.000   0.000   0.001  -0.002   0.003  -0.006
  0.021   0.001   0.007  -0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.399   0.007   0.121  -0.002   0.016   0.026  -0.000   0.002   0.003  -0.000   0.001   0.002  -0.000  -0.001  -0.000   0.001
  0.019  -0.001  -0.002   1.137   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.048   0.007  -0.009
 -0.051  -0.001   0.016   0.007   1.076  -0.142  -0.001   0.054  -0.002  -0.000   0.017   0.001  -0.008   0.006   0.000  -0.016
 -0.122   0.000   0.026   0.020  -0.142   0.864   0.000  -0.002   0.052  -0.000   0.001   0.018  -0.003  -0.009  -0.013   0.046
  0.000  -0.000  -0.000   0.053  -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   0.002  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.000   0.003   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   0.016  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.017   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   0.002  -0.000   0.001   0.018  -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   0.006  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000  -0.000   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006   0.000   0.001  -0.009  -0.016   0.046  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002   0.000   0.002   0.002   0.047   0.015   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   0.001  -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  -0.000  -0.002   0.006   0.011  -0.033   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.002  -0.001  -0.033  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0040: real time    0.0050
    FORHF :  cpu time   73.9718: real time   73.9182
    FORNL :  cpu time    0.1930: real time    0.1937
    FORCOR:  cpu time    0.4069: real time    0.4066
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  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   0.734E+01 -.134E+01 0.301E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.734E+01 0.134E+01 0.301E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.734E+01 -.134E+01 -.301E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.734E+01 0.134E+01 -.301E+01
   -.831E+02 0.291E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.236E+02 0.284E+02 0.484E+01
   0.831E+02 -.291E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.236E+02 -.284E+02 0.484E+01
   0.831E+02 0.291E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.236E+02 0.284E+02 -.484E+01
   -.831E+02 -.291E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.236E+02 -.284E+02 -.484E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.603E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.603E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.603E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.603E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.944E+00 0.495E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.944E+00 -.495E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.944E+00 0.495E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.944E+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   0.400E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.400E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.400E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.400E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.147E-03 -.407E-04 -.292E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 0.000E+00 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.589268     -1.019637     -1.325814
      1.53639      2.28621      5.36903         0.589268      1.019637     -1.325814
      3.97279      0.03434      3.49807         0.589268     -1.019637      1.325814
      3.33641      4.60676      7.93162        -0.589268      1.019637      1.325814
      2.16840      2.20452      1.52603         6.054815     -4.139676      0.431117
      0.26800      2.43658      5.95958        -6.054815      4.139676      0.431117
      2.70440      4.52507      2.90752        -6.054815     -4.139676     -0.431117
      4.60480      0.11603      7.34107         6.054815      4.139676     -0.431117
      2.40716      3.03203      2.05362        -0.717807     -1.970467     -1.331592
      0.02924      1.60907      6.48717         0.717807      1.970467     -1.331592
      2.46564      0.71148      2.37993         0.717807     -1.970467      1.331592
      4.84356      3.92962      6.81348        -0.717807      1.970467      1.331592
      0.73287      1.45081      0.35202        -0.097572      0.305157      0.206059
      1.70353      3.19029      4.78557         0.097572     -0.305157      0.206059
      4.13993      3.77136      4.08153         0.097572      0.305157     -0.206059
      3.16927      0.86974      8.51508        -0.097572     -0.305157     -0.206059
      0.14082      2.42126      1.66879        -0.628045      0.345120      0.458431
      2.29558      2.21984      6.10234         0.628045     -0.345120      0.458431
      4.73198      0.10071      2.76476         0.628045      0.345120     -0.458431
      2.57722      4.54039      7.19831        -0.628045     -0.345120     -0.458431
      0.89513      3.16894      0.24385        -0.194629      0.514733     -0.004200
      1.54127      1.47216      4.67739         0.194629     -0.514733     -0.004200
      3.97767      0.84839      4.18970         0.194629      0.514733      0.004200
      3.33153      3.79271      8.62325        -0.194629     -0.514733      0.004200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000147     -0.000041     -0.000292


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.39400246 eV

  energy  without entropy=     -219.39400246  energy(sigma->0) =     -219.39400246
 


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


    POTLOK:  cpu time    0.4099: real time    0.4097


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


 writing wavefunctions
     LOOP+:  cpu time 2623.5442: real time 2622.5022
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    59879. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9396. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      12348. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2625.711
                            User time (sec):     2622.963
                          System time (sec):        2.748
                         Elapsed time (sec):     2624.702
  
                   Maximum memory used (kb):      155408.
                   Average memory used (kb):           0.
  
                          Minor page faults:        41821
                          Major page faults:            0
                 Voluntary context switches:          572
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         2624.703899                                1   1
    2      rspher_all                            0.015591                              3   2
    3      brgrid                                0.000102                              1   2
    4      fft3d_mpi                             0.390459                            666   2
    5        fftbas_plan_mpi                       0.351908                          666   3
    6          dfftw_execute                         0.118762                       1998   4
    7          map_backward                          0.099661                        612   4
    8            map_gather                            0.013788                      306   5
    9            map_scatter                           0.018439                      306   5
   10          map_forward                           0.118812                        720   4
   11            map_gather                            0.016156                      411   5
   12            map_scatter                           0.021390                      411   5
   13      setdij_                               0.040892                             52   2
   14      phaser                                0.014023                              8   2
   15      rpro_isp                              0.041317                              8   2
   16        fftwav_mpi                            0.023202                           24   3
   17          fftwav                                0.023186                         24   4
   18            fft3d                                 0.016987                       24   5
   19        rpromu                                0.017994                            8   3
   20          crrexp_mul_wave                       0.007812                        576   4
   21          gemm                                  0.009650                        192   4
   22      orthch                                0.012988                              1   2
   23        overl                                 0.000207                            8   3
   24        redis_proj                            0.001609                           24   3
   25        redis_pw                              0.004882                           16   3
   26        orth1                                 0.002670                           16   3
   27        lincom                                0.002529                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_charge                            2.063042                             51   2
   30        soft_charge_sym                       1.883292                           51   3
   31          w1_copy                               0.026842                        816   4
   32          fftwav_mpi                            0.650605                        816   4
   33            fftwav                                0.650149                      816   5
   34              fft3d                                 0.566115                    816   6
   35          pw_charge                             0.226695                       1836   4
   36          fft3d_mpi                             0.756392                       1071   4
   37            fft3d                                 0.710397                     1020   5
   38            fftbas_plan_mpi                       0.031751                       51   5
   39              dfftw_execute                         0.006330                    153   6
   40              map_backward                          0.024083                    102   6
   41                map_gather                            0.005160                  102   7
   42                map_scatter                           0.000910                  102   7
   43        depsum_sym                            0.107442                           51   3
   44          w1_copy                               0.054167                       1224   4
   45        fft3d_mpi                             0.033129                           51   3
   46          fftbas_plan_mpi                       0.031817                         51   4
   47            dfftw_execute                         0.009302                      153   5
   48            map_backward                          0.020851                      102   5
   49              map_gather                            0.002997                     51   6
   50              map_scatter                           0.003130                     51   6
   51      set_dd_paw                           19.653439                             51   2
   52        set_rsgf_all                          0.000026                           51   3
   53      edwav                              1264.678085                             50   2
   54        phaser                                0.669669                          400   3
   55        fock_acc                           1254.210420                          600   3
   56          w1_gather_glb                        10.306194                        600   4
   57            w1_copy                               0.083721                      600   5
   58            fftwav_mpi                            0.768790                      600   5
   59              fftwav                                0.768122                    600   6
   60                fft3d                                 0.437517                  600   7
   61          w1_copy                               0.576450                       9600   4
   62          fftwav_mpi                           10.756642                       9600   4
   63            fftwav                               10.742142                     9600   5
   64              fft3d                                 8.147759                   9600   6
   65          fock_charge_mu                      283.868859                      21600   4
   66            racc0mu_hf                           70.628856                    21600   5
   67          fft3d_mpi                           525.355701                     703200   4
   68            fft3d                               524.491513                   703200   5
   69          apply_gfac_exchange                  62.437667                     345600   4
   70          vhamil_trace                        126.834124                     345600   4
   71          rpromu_hf                            52.516338                      21600   4
   72          calc_dllmm_trans                     53.485130                     345600   4
   73          overl_fock                            5.603894                     345600   4
   74          m_sum                                60.424692                        600   4
   75          overl1                                0.025600                        600   4
   76          racc0                                 1.234755                        600   4
   77            crrexp_mul_work_add                   0.347025                    14400   5
   78          fftext_mpi                            0.967453                       1200   4
   79            fft3d_mpi                             0.884263                     1200   5
   80              fft3d                                 0.883258                   1200   6
   81        overl                                 0.027841                         1000   3
   82        redis_proj                            0.275855                         5000   3
   83        redis_pw                              0.458807                         3000   3
   84        fftwav_mpi                            1.160467                         1200   3
   85          fftwav                                1.159584                       1200   4
   86            fft3d                                 0.841368                     1200   5
   87        hamilt_local                          0.930713                          600   3
   88          vhamil                                0.434210                        600   4
   89          kinhamil                              0.494859                        600   4
   90            fftext_mpi                            0.456595                      600   5
   91              fft3d_mpi                             0.387489                    600   6
   92                fft3d                                 0.386908                  600   7
   93        orth1                                 0.097293                          600   3
   94        racc0                                 1.141433                          600   3
   95          crrexp_mul_work_add                   0.326385                      14400   4
   96        fftext_mpi                            0.479994                          600   3
   97          fft3d_mpi                             0.435223                        600   4
   98            fft3d                                 0.434568                      600   5
   99        rpro1                                 1.050672                          600   3
  100          crrexp_mul_wave                       0.284541                      14400   4
  101        eccp                                  0.723724                         1800   3
  102        w1_dscal                              0.072677                          600   3
  103        pdssyex_zheevx                        0.587708                          400   3
  104        lincom                                0.486291                          800   3
  105        orthch                                0.429366                           50   3
  106          overl                                 0.011200                        400   4
  107          redis_proj                            0.072327                       1200   4
  108          orth1                                 0.172434                        800   4
  109          lincom                                0.126142                        400   4
  110        redis_pw_over_bands                   0.150515                           50   3
  111          redis_pw_all                          0.150482                         50   4
  112            redis_pw                              0.150166                      400   5
  113      eddiag                             1258.508463                             25   2
  114        phaser                                0.337793                          200   3
  115        fock_acc                           1257.531737                          600   3
  116          w1_gather_glb                        10.289369                        600   4
  117            w1_copy                               0.082922                      600   5
  118            fftwav_mpi                            0.779781                      600   5
  119              fftwav                                0.779161                    600   6
  120                fft3d                                 0.444347                  600   7
  121          w1_copy                               0.516231                       9600   4
  122          fftwav_mpi                            9.767606                       9600   4
  123            fftwav                                9.756927                     9600   5
  124              fft3d                                 7.465139                   9600   6
  125          fock_charge_mu                      289.545747                      21600   4
  126            racc0mu_hf                           75.136109                    21600   5
  127          fft3d_mpi                           520.669274                     703200   4
  128            fft3d                               519.830517                   703200   5
  129          apply_gfac_exchange                  62.094285                     345600   4
  130          vhamil_trace                        128.019813                     345600   4
  131          rpromu_hf                            54.977304                      21600   4
  132          calc_dllmm_trans                     53.273506                     345600   4
  133          overl_fock                            5.607263                     345600   4
  134          m_sum                                62.746711                        600   4
  135          overl1                                0.026257                        600   4
  136          racc0                                 1.234629                        600   4
  137            crrexp_mul_work_add                   0.343589                    14400   5
  138          fftext_mpi                            0.973202                       1200   4
  139            fft3d_mpi                             0.888939                     1200   5
  140              fft3d                                 0.887993                   1200   6
  141        fftwav_mpi                            0.477883                          600   3
  142          fftwav                                0.477557                        600   4
  143            fft3d                                 0.411392                      600   5
  144        eccp                                  0.099569                          600   3
  145        w1_dot                                0.014719                          600   3
  146      force_and_stress                     74.526216                              1   2
  147        forloc                                0.005011                            1   3
  148        rspher_all                            0.009912                            3   3
  149        phaser                                0.013925                            8   3
  150        rproxyz                               0.377646                            8   3
  151          rspher_all                            0.273319                         32   4
  152          rpro_isp                              0.103997                         24   4
  153            fftwav_mpi                            0.063546                       72   5
  154              fftwav                                0.063488                     72   6
  155                fft3d                                 0.049682                   72   7
  156            rpromu                                0.040228                       24   5
  157              crrexp_mul_wave                       0.014426                   1728   6
  158              gemm                                  0.024529                    576   6
  159        w1_copy                               0.019502                          408   3
  160        fftwav_mpi                            0.386988                          408   3
  161          fftwav                                0.386463                        408   4
  162            fft3d                                 0.293245                      408   5
  163        fft3d_mpi                            22.215982                        28139   3
  164          fft3d                                22.171789                      28128   4
  165          fftbas_plan_mpi                       0.005963                         11   4
  166            dfftw_execute                         0.002058                       33   5
  167            map_backward                          0.001960                       12   5
  168              map_gather                            0.000270                      6   6
  169              map_scatter                           0.000359                      6   6
  170            map_forward                           0.001679                       10   5
  171              map_gather                            0.000316                      5   6
  172              map_scatter                           0.000263                      5   6
  173        apply_gfac                            2.127340                        13824   3
  174        rpro1_hf                             18.765463                        55296   3
  175        calc_dllmm_trans                     10.762085                        55296   3
  176        eccp_nl_fock                          1.750720                       995328   3
  177        fornlr                                0.188939                            1   3
  178          rspher_all                            0.030502                          3   4
  179          phaser                                0.041467                         24   4
  180          rpro_isp                              0.115492                         24   4
  181            fftwav_mpi                            0.067196                       72   5
  182              fftwav                                0.067152                     72   6
  183                fft3d                                 0.052228                   72   7
  184            rpromu                                0.048089                       24   5
  185              crrexp_mul_wave                       0.019757                   1728   6
  186              gemm                                  0.026792                    576   6
  187        fordep                                0.004107                            1   3
  188          setdij_                               0.004007                          6   4
  189        setdij_                               0.000644                            1   3
  190        set_dd_paw                            0.384389                            1   3
  191          set_rsgf_all                          0.000001                          1   4
  192        forhar                                0.002185                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                1088.522722     1462740
 fock_charge_mu                        427.649642       43200
 vhamil_trace                          254.853937      691200
 racc0mu_hf                            145.764965       43200
 apply_gfac_exchange                   124.531952      691200
 m_sum                                 123.171403        1200
 fock_acc                              117.607461        1200
 calc_dllmm_trans                      117.520721      746496
 rpromu_hf                             107.493643       43200
 set_dd_paw                             20.037802          52
 w1_gather_glb                          18.880348        1200
 rpro1_hf                               18.765463       55296
 force_and_stress                       17.511377           1
 overl_fock                             11.211158      691200
 fftwav                                  6.148154       23592
 total_time                              4.759283           1
 racc0                                   2.593818        1800
 apply_gfac                              2.127340       13824
 fft3d_mpi                               1.798469     1439927
 eccp_nl_fock                            1.750720      995328
 edwav                                   1.724642          50
 w1_copy                                 1.359836       22848
 phaser                                  1.076878         640
 crrexp_mul_work_add                     1.016999       43200
 eccp                                    0.823292        2400
 rpro1                                   0.766131         600
 lincom                                  0.614962        1208
 redis_pw                                0.613854        3416
 pdssyex_zheevx                          0.587708         400
 vhamil                                  0.434210         600
 redis_proj                              0.349791        6224
 rspher_all                              0.329324          41
 crrexp_mul_wave                         0.326535       18432
 fftext_mpi                              0.281329        3600
 orth1                                   0.272397        1416
 pw_charge                               0.226695        1836
 soft_charge_sym                         0.222758          51
 dfftw_execute                           0.136452        2337
 map_backward                            0.101503         828
 map_forward                             0.082365         730
 w1_dscal                                0.072677         600
 gemm                                    0.060971        1344
 depsum_sym                              0.053275          51
 overl1                                  0.051856        1200
 orthch                                  0.048354          51
 eddiag                                  0.046761          25
 setdij_                                 0.045543          59
 map_scatter                             0.044490         881
 overl                                   0.039248        1408
 set_charge                              0.039178          51
 map_gather                              0.038688         881
 kinhamil                                0.038264         600
 fftwav_mpi                              0.028773       23592
 fftbas_plan_mpi                         0.017941         779
 w1_dot                                  0.014719         600
 forloc                                  0.005011           1
 rpromu                                  0.003346          56
 forhar                                  0.002185           1
 hamilt_local                            0.001644         600
 fornlr                                  0.001478           1
 rpro_isp                                0.000550          56
 rproxyz                                 0.000330           8
 redis_pw_all                            0.000316          50
 brgrid                                  0.000102           1
 fordep                                  0.000100           1
 redis_pw_over_bands                     0.000033          51
 set_rsgf_all                            0.000026          52
 ---------------------------------------------------------------
  summed up times    2624.70389914513     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           2624.703899           1
 fock_acc                             2511.742157        1200
 edwav                                1264.678085          50
 eddiag                               1258.508463          25
 fft3d                                1088.522722     1462740
 fft3d_mpi                            1072.016852     1439927
 fock_charge_mu                        573.414606       43200
 vhamil_trace                          254.853937      691200
 racc0mu_hf                            145.764965       43200
 apply_gfac_exchange                   124.531952      691200
 m_sum                                 123.171403        1200
 calc_dllmm_trans                      117.520721      746496
 rpromu_hf                             107.493643       43200
 force_and_stress                       74.526216           1
 fftwav_mpi                             24.902705       23592
 fftwav                                 24.873932       23592
 w1_gather_glb                          20.595562        1200
 set_dd_paw                             20.037828          52
 rpro1_hf                               18.765463       55296
 overl_fock                             11.211158      691200
 racc0                                   3.610817        1800
 fftext_mpi                              2.877244        3600
 apply_gfac                              2.127340       13824
 set_charge                              2.063042          51
 soft_charge_sym                         1.883292          51
 eccp_nl_fock                            1.750720      995328
 w1_copy                                 1.359836       22848
 phaser                                  1.076878         640
 rpro1                                   1.050672         600
 crrexp_mul_work_add                     1.016999       43200
 hamilt_local                            0.930713         600
 eccp                                    0.823292        2400
 lincom                                  0.614962        1208
 redis_pw                                0.613854        3416
 pdssyex_zheevx                          0.587708         400
 kinhamil                                0.494859         600
 orthch                                  0.442354          51
 vhamil                                  0.434210         600
 fftbas_plan_mpi                         0.421439         779
 rproxyz                                 0.377646           8
 redis_proj                              0.349791        6224
 rspher_all                              0.329324          41
 crrexp_mul_wave                         0.326535       18432
 orth1                                   0.272397        1416
 rpro_isp                                0.260805          56
 pw_charge                               0.226695        1836
 fornlr                                  0.188939           1
 redis_pw_over_bands                     0.150515          51
 redis_pw_all                            0.150482          50
 map_backward                            0.146555         828
 dfftw_execute                           0.136452        2337
 map_forward                             0.120491         730
 depsum_sym                              0.107442          51
 rpromu                                  0.106311          56
 w1_dscal                                0.072677         600
 gemm                                    0.060971        1344
 overl1                                  0.051856        1200
 setdij_                                 0.045543          59
 map_scatter                             0.044490         881
 overl                                   0.039248        1408
 map_gather                              0.038688         881
 w1_dot                                  0.014719         600
 forloc                                  0.005011           1
 fordep                                  0.004107           1
 forhar                                  0.002185           1
 brgrid                                  0.000102           1
 set_rsgf_all                            0.000026          52
 ---------------------------------------------------------------
 
Profiling took   1.999697  0.860472  0.003841  0.003786 seconds
Profiling took   1.888258 seconds
