 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.18  22:53:15
 running   64 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    4 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)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
  0.000000  0.000000  0.333333      2.000000
  0.200000  0.000000  0.333333      4.000000
  0.400000  0.000000  0.333333      4.000000
  0.000000  0.200000  0.333333      4.000000
  0.200000  0.200000  0.333333      8.000000
  0.400000  0.200000  0.333333      8.000000
  0.000000  0.400000  0.333333      4.000000
  0.200000  0.400000  0.333333      8.000000
  0.400000  0.400000  0.333333      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041044  0.000000  0.000000      2.000000
  0.082088  0.000000  0.000000      2.000000
  0.000000  0.043093  0.000000      2.000000
  0.041044  0.043093  0.000000      4.000000
  0.082088  0.043093  0.000000      4.000000
  0.000000  0.086186  0.000000      2.000000
  0.041044  0.086186  0.000000      4.000000
  0.082088  0.086186  0.000000      4.000000
  0.000000  0.000000  0.037592      2.000000
  0.041044  0.000000  0.037592      4.000000
  0.082088  0.000000  0.037592      4.000000
  0.000000  0.043093  0.037592      4.000000
  0.041044  0.043093  0.037592      8.000000
  0.082088  0.043093  0.037592      8.000000
  0.000000  0.086186  0.037592      4.000000
  0.041044  0.086186  0.037592      8.000000
  0.082088  0.086186  0.037592      8.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     75 k-points in 1st BZ
 the following     75 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01333333   1 t-inv F
  0.200000  0.000000  0.000000    0.01333333   2 t-inv F
  0.400000  0.000000  0.000000    0.01333333   3 t-inv F
  0.000000  0.200000  0.000000    0.01333333   4 t-inv F
  0.200000  0.200000  0.000000    0.01333333   5 t-inv F
  0.400000  0.200000  0.000000    0.01333333   6 t-inv F
  0.000000  0.400000  0.000000    0.01333333   7 t-inv F
  0.200000  0.400000  0.000000    0.01333333   8 t-inv F
  0.400000  0.400000  0.000000    0.01333333   9 t-inv F
  0.000000  0.000000  0.333333    0.01333333  10 t-inv F
  0.200000  0.000000  0.333333    0.01333333  11 t-inv F
  0.400000  0.000000  0.333333    0.01333333  12 t-inv F
  0.000000  0.200000  0.333333    0.01333333  13 t-inv F
  0.200000  0.200000  0.333333    0.01333333  14 t-inv F
  0.400000  0.200000  0.333333    0.01333333  15 t-inv F
  0.000000  0.400000  0.333333    0.01333333  16 t-inv F
  0.200000  0.400000  0.333333    0.01333333  17 t-inv F
  0.400000  0.400000  0.333333    0.01333333  18 t-inv F
 -0.200000  0.000000  0.000000    0.01333333   2 t-inv F
 -0.400000  0.000000  0.000000    0.01333333   3 t-inv F
  0.000000 -0.200000  0.000000    0.01333333   4 t-inv F
 -0.200000 -0.200000  0.000000    0.01333333   5 t-inv F
  0.200000 -0.200000  0.000000    0.01333333   5 t-inv F
 -0.200000  0.200000  0.000000    0.01333333   5 t-inv F
 -0.400000 -0.200000  0.000000    0.01333333   6 t-inv F
  0.400000 -0.200000  0.000000    0.01333333   6 t-inv F
 -0.400000  0.200000  0.000000    0.01333333   6 t-inv F
  0.000000 -0.400000  0.000000    0.01333333   7 t-inv F
 -0.200000 -0.400000  0.000000    0.01333333   8 t-inv F
  0.200000 -0.400000  0.000000    0.01333333   8 t-inv F
 -0.200000  0.400000  0.000000    0.01333333   8 t-inv F
 -0.400000 -0.400000  0.000000    0.01333333   9 t-inv F
  0.400000 -0.400000  0.000000    0.01333333   9 t-inv F
 -0.400000  0.400000  0.000000    0.01333333   9 t-inv F
  0.000000  0.000000 -0.333333    0.01333333  10 t-inv F
 -0.200000  0.000000  0.333333    0.01333333  11 t-inv F
  0.200000  0.000000 -0.333333    0.01333333  11 t-inv F
 -0.200000  0.000000 -0.333333    0.01333333  11 t-inv F
 -0.400000  0.000000  0.333333    0.01333333  12 t-inv F
  0.400000  0.000000 -0.333333    0.01333333  12 t-inv F
 -0.400000  0.000000 -0.333333    0.01333333  12 t-inv F
  0.000000 -0.200000  0.333333    0.01333333  13 t-inv F
  0.000000 -0.200000 -0.333333    0.01333333  13 t-inv F
  0.000000  0.200000 -0.333333    0.01333333  13 t-inv F
 -0.200000 -0.200000  0.333333    0.01333333  14 t-inv F
  0.200000 -0.200000 -0.333333    0.01333333  14 t-inv F
 -0.200000  0.200000 -0.333333    0.01333333  14 t-inv F
 -0.400000 -0.200000  0.333333    0.01333333  15 t-inv F
  0.400000 -0.200000 -0.333333    0.01333333  15 t-inv F
 -0.400000  0.200000 -0.333333    0.01333333  15 t-inv F
  0.000000 -0.400000  0.333333    0.01333333  16 t-inv F
  0.000000 -0.400000 -0.333333    0.01333333  16 t-inv F
  0.000000  0.400000 -0.333333    0.01333333  16 t-inv F
 -0.200000 -0.400000  0.333333    0.01333333  17 t-inv F
  0.200000 -0.400000 -0.333333    0.01333333  17 t-inv F
 -0.200000  0.400000 -0.333333    0.01333333  17 t-inv F
 -0.400000 -0.400000  0.333333    0.01333333  18 t-inv F
  0.400000 -0.400000 -0.333333    0.01333333  18 t-inv F
 -0.400000  0.400000 -0.333333    0.01333333  18 t-inv F
 -0.200000 -0.200000 -0.333333    0.01333333  14 t-inv T
  0.200000  0.200000 -0.333333    0.01333333  14 t-inv T
 -0.200000  0.200000  0.333333    0.01333333  14 t-inv T
  0.200000 -0.200000  0.333333    0.01333333  14 t-inv T
 -0.400000 -0.200000 -0.333333    0.01333333  15 t-inv T
  0.400000  0.200000 -0.333333    0.01333333  15 t-inv T
 -0.400000  0.200000  0.333333    0.01333333  15 t-inv T
  0.400000 -0.200000  0.333333    0.01333333  15 t-inv T
 -0.200000 -0.400000 -0.333333    0.01333333  17 t-inv T
  0.200000  0.400000 -0.333333    0.01333333  17 t-inv T
 -0.200000  0.400000  0.333333    0.01333333  17 t-inv T
  0.200000 -0.400000  0.333333    0.01333333  17 t-inv T
 -0.400000 -0.400000 -0.333333    0.01333333  18 t-inv T
  0.400000  0.400000 -0.333333    0.01333333  18 t-inv T
 -0.400000  0.400000  0.333333    0.01333333  18 t-inv T
  0.400000 -0.400000  0.333333    0.01333333  18 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     18   k-points in BZ     NKDIM =     75   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      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  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.36        56.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070066  2.022131 15.579226  1.145041
  Thomas-Fermi vector in A             =   2.205764
 
 Write flags
   LWAVE        =      F    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
 reciprocal 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  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.013
   0.04104416  0.00000000  0.00000000       0.027
   0.08208833  0.00000000  0.00000000       0.027
   0.00000000  0.04309323  0.00000000       0.027
   0.04104416  0.04309323  0.00000000       0.053
   0.08208833  0.04309323  0.00000000       0.053
   0.00000000  0.08618647  0.00000000       0.027
   0.04104416  0.08618647  0.00000000       0.053
   0.08208833  0.08618647  0.00000000       0.053
   0.00000000  0.00000000  0.03759215       0.027
   0.04104416  0.00000000  0.03759215       0.053
   0.08208833  0.00000000  0.03759215       0.053
   0.00000000  0.04309323  0.03759215       0.053
   0.04104416  0.04309323  0.03759215       0.107
   0.08208833  0.04309323  0.03759215       0.107
   0.00000000  0.08618647  0.03759215       0.053
   0.04104416  0.08618647  0.03759215       0.107
   0.08208833  0.08618647  0.03759215       0.107
 
 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.00000000       0.013
   0.20000000  0.00000000  0.00000000       0.027
   0.40000000  0.00000000  0.00000000       0.027
   0.00000000  0.20000000  0.00000000       0.027
   0.20000000  0.20000000  0.00000000       0.053
   0.40000000  0.20000000  0.00000000       0.053
   0.00000000  0.40000000  0.00000000       0.027
   0.20000000  0.40000000  0.00000000       0.053
   0.40000000  0.40000000  0.00000000       0.053
   0.00000000  0.00000000  0.33333333       0.027
   0.20000000  0.00000000  0.33333333       0.053
   0.40000000  0.00000000  0.33333333       0.053
   0.00000000  0.20000000  0.33333333       0.053
   0.20000000  0.20000000  0.33333333       0.107
   0.40000000  0.20000000  0.33333333       0.107
   0.00000000  0.40000000  0.33333333       0.053
   0.20000000  0.40000000  0.33333333       0.107
   0.40000000  0.40000000  0.33333333       0.107
 
 position of ions in fractional coordinates (direct lattice) 
   0.18470000  0.50739998  0.10550000
   0.31529999  0.49260002  0.60549998
   0.81529999  0.00739998  0.39450002
   0.68470001  0.99260002  0.89450002
   0.44499999  0.47499999  0.17209999
   0.05500001  0.52499998  0.67210001
   0.55500001  0.97500002  0.32789999
   0.94499999  0.02500001  0.82789999
   0.49399999  0.65329999  0.23160000
   0.00600001  0.34670001  0.73159999
   0.50600004  0.15329999  0.26840001
   0.99399996  0.84670001  0.76840001
   0.15040000  0.31259999  0.03970000
   0.34960002  0.68739998  0.53970003
   0.84960002  0.81260002  0.46030000
   0.65039998  0.18740001  0.96029997
   0.02890000  0.52170003  0.18820000
   0.47110000  0.47829997  0.68820000
   0.97109997  0.02170002  0.31180000
   0.52890003  0.97829998  0.81180000
   0.18369999  0.68280000  0.02750000
   0.31630000  0.31720000  0.52749997
   0.81630004  0.18279999  0.47250000
   0.68369996  0.81720001  0.97250003
 
 position of ions in cartesian coordinates  (Angst):
   0.90000612  2.35489399  0.93547901
   1.53639374  2.28620594  5.36902876
   3.97279368  0.03434403  3.49807101
   3.33640613  4.60675590  7.93162089
   2.16839591  2.20452244  1.52602781
   0.26800403  2.43657735  5.95957782
   2.70440396  4.52507254  2.90752194
   4.60479585  0.11602753  7.34107182
   2.40716308  3.03203052  2.05362031
   0.02923686  1.60906941  6.48717007
   2.46563694  0.71148056  2.37992969
   4.84356287  3.92961937  6.81347957
   0.73286909  1.45080778  0.35202387
   1.70353092  3.19029201  4.78557402
   4.13993086  3.77135788  4.08152601
   3.16926895  0.86974219  8.51507563
   0.14082391  2.42126195  1.66878815
   2.29557603  2.21983798  6.10233803
   4.73197583  0.10071198  2.76476173
   2.57722398  4.54038795  7.19831161
   0.89513331  3.16894301  0.24384524
   1.54126662  1.47215692  4.67739489
   3.97766671  0.84839304  4.18970460
   3.33153310  3.79270689  8.62325475
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18915
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:   18915
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:   18916
 k-point  4 :   0.0000 0.2000 0.0000  plane waves:   18952
 k-point  5 :   0.2000 0.2000 0.0000  plane waves:   18902
 k-point  6 :   0.4000 0.2000 0.0000  plane waves:   18911
 k-point  7 :   0.0000 0.4000 0.0000  plane waves:   18920
 k-point  8 :   0.2000 0.4000 0.0000  plane waves:   18947
 k-point  9 :   0.4000 0.4000 0.0000  plane waves:   18924
 k-point 10 :   0.0000 0.0000 0.3333  plane waves:   18900
 k-point 11 :   0.2000 0.0000 0.3333  plane waves:   18921
 k-point 12 :   0.4000 0.0000 0.3333  plane waves:   18926
 k-point 13 :   0.0000 0.2000 0.3333  plane waves:   18913
 k-point 14 :   0.2000 0.2000 0.3333  plane waves:   18909
 k-point 15 :   0.4000 0.2000 0.3333  plane waves:   18950
 k-point 16 :   0.0000 0.4000 0.3333  plane waves:   18944
 k-point 17 :   0.2000 0.4000 0.3333  plane waves:   18932
 k-point 18 :   0.4000 0.4000 0.3333  plane waves:   18929

 maximum and minimum number of plane-waves per node :     18952    18900

 maximum number of plane-waves:     18952
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

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

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 
 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   4800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4800.0
 Maximum index for augmentation-charges in exchange          949
 HFRCUT set to (new)   15.3126814446349     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   285921. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :     187476. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       4015. kBytes
   wavefun   :      50139. kBytes
 
     INWAV:  cpu time    2.0197: real time    2.0378
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 points

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


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


 Maximum index for augmentation-charges          567 (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    0.0020


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


    POTLOK:  cpu time    0.0430: real time    0.0439
    SETDIJ:  cpu time    0.2070: real time    0.2062
    TRIAL :  cpu time  209.4782: real time  209.3308
    CORREC:  cpu time  209.6971: real time  209.5525
    CHARGE:  cpu time    0.0850: real time    0.0849
    --------------------------------------------
      LOOP:  cpu time  419.5222: real time  419.2306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169915E+03  (-0.1232301E+01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4105218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.34309664
  -exchange      EXHF   =       670.39393922
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2637.30256877    -2640.07503674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.64413534
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99146806 eV

  energy without entropy =     -216.99146806  energy(sigma->0) =     -216.99146806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0421
    SETDIJ:  cpu time    0.2070: real time    0.2072
    TRIAL :  cpu time  210.6290: real time  210.4811
    CORREC:  cpu time  209.7891: real time  209.6412
    CHARGE:  cpu time    0.0850: real time    0.0848
    --------------------------------------------
      LOOP:  cpu time  420.7530: real time  420.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231080E+01  (-0.5406818E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4128227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.36631609
  -exchange      EXHF   =       671.27241756
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2434.64709792    -2437.10496704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.04507303
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.22254801 eV

  energy without entropy =     -218.22254801  energy(sigma->0) =     -218.22254801
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2070: real time    0.2071
    TRIAL :  cpu time  210.6140: real time  210.4653
    CORREC:  cpu time  210.2800: real time  210.1326
    CHARGE:  cpu time    0.0840: real time    0.0848
    --------------------------------------------
      LOOP:  cpu time  421.2290: real time  420.9353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5352359E+00  (-0.4515909E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4612395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.31683504
  -exchange      EXHF   =       672.28355551
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.00090034    -2599.47724357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.62245384
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.75778393 eV

  energy without entropy =     -218.75778393  energy(sigma->0) =     -218.75778393
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2074
    TRIAL :  cpu time  210.7370: real time  210.5886
    CORREC:  cpu time  210.5170: real time  210.3696
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.5899: real time  421.2958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4624219E+00  (-0.7556754E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4646270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.79767231
  -exchange      EXHF   =       675.32703284
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.53200990    -2600.14345487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.51241405
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22020581 eV

  energy without entropy =     -219.22020581  energy(sigma->0) =     -219.22020581
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2070
    TRIAL :  cpu time  210.8749: real time  210.7276
    CORREC:  cpu time  210.4390: real time  210.2928
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.6499: real time  421.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7522793E-01  (-0.8469522E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4670848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.79955826
  -exchange      EXHF   =       675.74873387
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2567.60150509    -2570.22096042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.99944669
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29543374 eV

  energy without entropy =     -219.29543374  energy(sigma->0) =     -219.29543374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0421
    SETDIJ:  cpu time    0.2070: real time    0.2071
    TRIAL :  cpu time  210.3710: real time  210.2237
    CORREC:  cpu time  210.3940: real time  210.2469
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.1010: real time  420.8072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8493384E-01  (-0.1888176E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4703275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.15984392
  -exchange      EXHF   =       676.11709073
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.39592313    -2575.01313462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.09469558
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38036758 eV

  energy without entropy =     -219.38036758  energy(sigma->0) =     -219.38036758
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2074
    TRIAL :  cpu time  210.6620: real time  210.5135
    CORREC:  cpu time  210.9119: real time  210.7644
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.9109: real time  421.6149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893829E-01  (-0.2706836E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4718564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.78860614
  -exchange      EXHF   =       676.50929607
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.59565599    -2600.22238344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.86756101
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39930587 eV

  energy without entropy =     -219.39930587  energy(sigma->0) =     -219.39930587
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2073
    TRIAL :  cpu time  210.4370: real time  210.2882
    CORREC:  cpu time  210.4300: real time  210.2838
    CHARGE:  cpu time    0.0850: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.2030: real time  420.9093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2708421E-01  (-0.5635937E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4723136 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.06660323
  -exchange      EXHF   =       677.32216897
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.88708861    -2601.52521301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.41812410
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42639009 eV

  energy without entropy =     -219.42639009  energy(sigma->0) =     -219.42639009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2071
    TRIAL :  cpu time  210.4950: real time  210.3483
    CORREC:  cpu time  210.5370: real time  210.3892
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.3679: real time  421.0745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5636280E-02  (-0.5881787E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4751941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.21226855
  -exchange      EXHF   =       677.40629797
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.30954379    -2592.94991800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.35997425
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43202636 eV

  energy without entropy =     -219.43202636  energy(sigma->0) =     -219.43202636
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2072
    TRIAL :  cpu time  210.5820: real time  210.4350
    CORREC:  cpu time  210.4460: real time  210.2989
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.3649: real time  421.0710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5880458E-02  (-0.1585897E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4771601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.88645174
  -exchange      EXHF   =       677.39654891
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2592.79336271    -2595.44032669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67533269
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43790682 eV

  energy without entropy =     -219.43790682  energy(sigma->0) =     -219.43790682
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2074
    TRIAL :  cpu time  210.6490: real time  210.4996
    CORREC:  cpu time  210.4120: real time  210.2674
    CHARGE:  cpu time    0.0850: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.3969: real time  421.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584113E-02  (-0.1555750E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4791736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80901621
  -exchange      EXHF   =       677.39188839
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.45302603    -2602.10418428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74549753
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43949094 eV

  energy without entropy =     -219.43949094  energy(sigma->0) =     -219.43949094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2074
    TRIAL :  cpu time  210.7050: real time  210.5572
    CORREC:  cpu time  210.4360: real time  210.2875
    CHARGE:  cpu time    0.0850: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.4759: real time  421.1823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556011E-02  (-0.6477659E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4795960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81115664
  -exchange      EXHF   =       677.40744327
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.54170358    -2606.19732374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75600608
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44104695 eV

  energy without entropy =     -219.44104695  energy(sigma->0) =     -219.44104695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0400: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2071
    TRIAL :  cpu time  210.5940: real time  210.4457
    CORREC:  cpu time  210.8739: real time  210.7262
    CHARGE:  cpu time    0.0840: real time    0.0847
    --------------------------------------------
      LOOP:  cpu time  421.8029: real time  421.5090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6476605E-03  (-0.3584260E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4798491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.85089112
  -exchange      EXHF   =       677.42464829
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.46938901    -2604.12624841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73288505
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44169461 eV

  energy without entropy =     -219.44169461  energy(sigma->0) =     -219.44169461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2070: real time    0.2074
    TRIAL :  cpu time  210.8319: real time  210.6848
    CORREC:  cpu time  210.1521: real time  210.0043
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.3200: real time  421.0267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3583999E-03  (-0.3218003E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4807742 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.90380724
  -exchange      EXHF   =       677.43871559
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.10124952    -2602.75919187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69331168
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44205301 eV

  energy without entropy =     -219.44205301  energy(sigma->0) =     -219.44205301
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2071
    TRIAL :  cpu time  210.4990: real time  210.3515
    CORREC:  cpu time  210.3310: real time  210.1837
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.1650: real time  420.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3217206E-03  (-0.1417006E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4814233 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.94841724
  -exchange      EXHF   =       677.44527953
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.45161733    -2606.11218220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65296482
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44237473 eV

  energy without entropy =     -219.44237473  energy(sigma->0) =     -219.44237473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2071
    TRIAL :  cpu time  210.4420: real time  210.2940
    CORREC:  cpu time  210.3950: real time  210.2470
    CHARGE:  cpu time    0.0840: real time    0.0847
    --------------------------------------------
      LOOP:  cpu time  421.1720: real time  420.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416093E-03  (-0.1350790E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4819206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.93736462
  -exchange      EXHF   =       677.44118137
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.48094402    -2609.14322025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65834953
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44251634 eV

  energy without entropy =     -219.44251634  energy(sigma->0) =     -219.44251634
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2072
    TRIAL :  cpu time  210.4900: real time  210.3426
    CORREC:  cpu time  210.3520: real time  210.2050
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.1780: real time  420.8844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350738E-03  (-0.1048010E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4823787 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87826572
  -exchange      EXHF   =       677.43010725
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2608.10932424    -2610.77301429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70509556
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44265141 eV

  energy without entropy =     -219.44265141  energy(sigma->0) =     -219.44265141
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2071
    TRIAL :  cpu time  210.7190: real time  210.5713
    CORREC:  cpu time  210.8110: real time  210.6653
    CHARGE:  cpu time    0.0850: real time    0.0847
    --------------------------------------------
      LOOP:  cpu time  421.8679: real time  421.5732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048231E-03  (-0.7493418E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4831214 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82537750
  -exchange      EXHF   =       677.42095310
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2608.84020982    -2611.50515776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74767656
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44275624 eV

  energy without entropy =     -219.44275624  energy(sigma->0) =     -219.44275624
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2073
    TRIAL :  cpu time  210.6760: real time  210.5276
    CORREC:  cpu time  210.3920: real time  210.2443
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.4019: real time  421.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7494473E-04  (-0.7600719E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4841753 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80872399
  -exchange      EXHF   =       677.41690506
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2610.81799702    -2613.48470247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75859947
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44283118 eV

  energy without entropy =     -219.44283118  energy(sigma->0) =     -219.44283118
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.2070: real time    0.2072
    TRIAL :  cpu time  210.6390: real time  210.4907
    CORREC:  cpu time  210.4150: real time  210.2681
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.3899: real time  421.0958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7610983E-04  (-0.5144490E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4849055 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80851809
  -exchange      EXHF   =       677.41476398
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.80628597    -2616.47536615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75436567
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44290729 eV

  energy without entropy =     -219.44290729  energy(sigma->0) =     -219.44290729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2072
    TRIAL :  cpu time  210.3820: real time  210.2336
    CORREC:  cpu time  210.9949: real time  210.8478
    CHARGE:  cpu time    0.0850: real time    0.0847
    --------------------------------------------
      LOOP:  cpu time  421.7129: real time  421.4178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5142396E-04  (-0.3758768E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4854364 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80436533
  -exchange      EXHF   =       677.41241898
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.88778243    -2618.55846069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75462677
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44295871 eV

  energy without entropy =     -219.44295871  energy(sigma->0) =     -219.44295871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0420
    SETDIJ:  cpu time    0.2070: real time    0.2070
    TRIAL :  cpu time  210.6310: real time  210.4826
    CORREC:  cpu time  210.4010: real time  210.2537
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.3669: real time  421.0735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3758167E-04  (-0.3653240E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4859064 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79052898
  -exchange      EXHF   =       677.40826785
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.89490662    -2620.56669570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76323876
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44299630 eV

  energy without entropy =     -219.44299630  energy(sigma->0) =     -219.44299630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2073
    TRIAL :  cpu time  210.7380: real time  210.5917
    CORREC:  cpu time  210.3910: real time  210.2444
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.4659: real time  421.1735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3652873E-04  (-0.2269601E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4862442 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76963653
  -exchange      EXHF   =       677.40274440
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2619.92102108    -2622.59375535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77769909
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44303282 eV

  energy without entropy =     -219.44303282  energy(sigma->0) =     -219.44303282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2070
    TRIAL :  cpu time  210.6530: real time  210.5049
    CORREC:  cpu time  210.1421: real time  209.9955
    CHARGE:  cpu time    0.0840: real time    0.0844
    --------------------------------------------
      LOOP:  cpu time  421.1310: real time  420.8375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2269151E-04  (-0.1816793E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4866039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76211348
  -exchange      EXHF   =       677.39994683
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2621.46593310    -2624.13933480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78177984
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44305552 eV

  energy without entropy =     -219.44305552  energy(sigma->0) =     -219.44305552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2071
    TRIAL :  cpu time  210.4110: real time  210.2626
    CORREC:  cpu time  210.8289: real time  210.6815
    CHARGE:  cpu time    0.0840: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.5749: real time  421.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816792E-04  (-0.1278152E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4868989 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76842961
  -exchange      EXHF   =       677.39952244
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2623.12465671    -2625.79876227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77435363
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44307368 eV

  energy without entropy =     -219.44307368  energy(sigma->0) =     -219.44307368
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0419
    SETDIJ:  cpu time    0.2090: real time    0.2075
    TRIAL :  cpu time  210.7200: real time  210.5719
    CORREC:  cpu time  210.8909: real time  210.7436
    CHARGE:  cpu time    0.0840: real time    0.0844
    --------------------------------------------
      LOOP:  cpu time  421.9469: real time  421.6531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278113E-04  (-0.8693277E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4871079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78165722
  -exchange      EXHF   =       677.40078056
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2624.45827954    -2627.13294056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76184146
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44308646 eV

  energy without entropy =     -219.44308646  energy(sigma->0) =     -219.44308646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2074
    TRIAL :  cpu time  210.6580: real time  210.5112
    CORREC:  cpu time  210.9019: real time  210.7546
    CHARGE:  cpu time    0.0840: real time    0.0844
    --------------------------------------------
      LOOP:  cpu time  421.8959: real time  421.6031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8710432E-05  (-0.6895645E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872645 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79349918
  -exchange      EXHF   =       677.40226676
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2625.45903296    -2628.13405097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75113742
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44309518 eV

  energy without entropy =     -219.44309518  energy(sigma->0) =     -219.44309518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2071
    TRIAL :  cpu time  210.5700: real time  210.4214
    CORREC:  cpu time  210.4270: real time  210.2797
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.3319: real time  421.0379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6918838E-05  (-0.4882734E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80181214
  -exchange      EXHF   =       677.40339302
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2626.34598104    -2629.02121348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74374321
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44310209 eV

  energy without entropy =     -219.44310209  energy(sigma->0) =     -219.44310209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2073
    TRIAL :  cpu time  210.6740: real time  210.5255
    CORREC:  cpu time  210.2480: real time  210.1014
    CHARGE:  cpu time    0.0850: real time    0.0846
    --------------------------------------------
      LOOP:  cpu time  421.2600: real time  420.9644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4910058E-05  (-0.3653910E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80517060
  -exchange      EXHF   =       677.40377757
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.12490161    -2629.80022828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74067998
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44310700 eV

  energy without entropy =     -219.44310700  energy(sigma->0) =     -219.44310700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2069
    TRIAL :  cpu time  210.5050: real time  210.3569
    CORREC:  cpu time  210.2530: real time  210.1062
    CHARGE:  cpu time    0.0760: real time    0.0772
    --------------------------------------------
      LOOP:  cpu time  421.0850: real time  421.0567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3693146E-05  (-0.2755666E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874989 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80620438
  -exchange      EXHF   =       677.40382114
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.79756750    -2630.47292678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73966085
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311070 eV

  energy without entropy =     -219.44311070  energy(sigma->0) =     -219.44311070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0420
    SETDIJ:  cpu time    0.2090: real time    0.2072
    TRIAL :  cpu time  210.7080: real time  210.5607
    CORREC:  cpu time  210.5400: real time  210.3942
    CHARGE:  cpu time    0.0850: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.5859: real time  421.2921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2776081E-05  (-0.2342711E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80654481
  -exchange      EXHF   =       677.40387218
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.28146662    -2630.95679670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73940343
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311347 eV

  energy without entropy =     -219.44311347  energy(sigma->0) =     -219.44311347
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2074
    TRIAL :  cpu time  210.7230: real time  210.5749
    CORREC:  cpu time  210.8329: real time  210.6857
    CHARGE:  cpu time    0.0840: real time    0.0845
    --------------------------------------------
      LOOP:  cpu time  421.8919: real time  421.5979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2351174E-05  (-0.1328172E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875500 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80741428
  -exchange      EXHF   =       677.40399929
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.79183544    -2631.46712600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73870293
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311582 eV

  energy without entropy =     -219.44311582  energy(sigma->0) =     -219.44311582
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2080: real time    0.2072
    TRIAL :  cpu time  210.6290: real time  210.4809
    CORREC:  cpu time  210.2450: real time  210.0987
    CHARGE:  cpu time    0.0770: real time    0.0771
    --------------------------------------------
      LOOP:  cpu time  421.2020: real time  421.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314823E-05  (-0.1034893E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875417 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80760201
  -exchange      EXHF   =       677.40400901
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.86015180    -2631.53543016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73853844
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311714 eV

  energy without entropy =     -219.44311714  energy(sigma->0) =     -219.44311714
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.2070: real time    0.2070
    TRIAL :  cpu time  210.6740: real time  210.5260
    CORREC:  cpu time  210.4380: real time  210.2905
    CHARGE:  cpu time    0.0840: real time    0.0847
    --------------------------------------------
      LOOP:  cpu time  421.4469: real time  421.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041258E-05  (-0.9507095E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80706573
  -exchange      EXHF   =       677.40394272
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.90773344    -2631.58294862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73907266
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311818 eV

  energy without entropy =     -219.44311818  energy(sigma->0) =     -219.44311818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.2080: real time    0.2073
    TRIAL :  cpu time  210.6020: real time  210.4535
    CORREC:  cpu time  210.3530: real time  210.2078
    CHARGE:  cpu time    0.0840: real time    0.0844
    --------------------------------------------
      LOOP:  cpu time  421.2920: real time  420.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9452285E-06  (-0.7844702E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80566291
  -exchange      EXHF   =       677.40374018
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.93905447    -2631.61416981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74037371
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44311913 eV

  energy without entropy =     -219.44311913  energy(sigma->0) =     -219.44311913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.4968


 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 -86.8765       2 -86.8765       3 -86.8765       4 -86.8765       5 -79.4179
       6 -79.4179       7 -79.4179       8 -79.4179       9 -20.6494      10 -20.6494
      11 -20.6494      12 -20.6494      13 -17.8595      14 -17.8595      15 -17.8595
      16 -17.8596      17 -18.0566      18 -18.0566      19 -18.0566      20 -18.0566
      21 -17.9972      22 -17.9972      23 -17.9972      24 -17.9972
 
 
 
 E-fermi :  -7.7453     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2613      2.00000
      2     -33.2056      2.00000
      3     -32.4844      2.00000
      4     -32.4400      2.00000
      5     -21.3999      2.00000
      6     -21.2105      2.00000
      7     -21.0156      2.00000
      8     -20.7518      2.00000
      9     -15.7383      2.00000
     10     -15.4425      2.00000
     11     -14.5163      2.00000
     12     -14.5104      2.00000
     13     -13.4551      2.00000
     14     -13.3717      2.00000
     15     -12.7607      2.00000
     16     -12.6963      2.00000
     17     -12.6280      2.00000
     18     -12.3323      2.00000
     19     -11.9347      2.00000
     20     -11.6995      2.00000
     21     -10.0286      2.00000
     22      -9.9121      2.00000
     23      -9.2659      2.00000
     24      -8.9903      2.00000
     25      -8.7502      2.00000
     26      -8.1624      2.00000
     27      -8.0725      2.00000
     28      -7.9625      2.00000
     29       8.0421      0.00000
     30       8.3214      0.00000
     31       8.9493      0.00000
     32       9.4513      0.00000
     33      10.5467      0.00000
     34      11.8890      0.00000
     35      12.3064      0.00000
     36      12.3417      0.00000
     37      12.3815      0.00000
     38      13.0588      0.00000
     39      13.5861      0.00000
     40      13.7845      0.00000
     41      13.8632      0.00000
     42      14.5408      0.00000
     43      14.5515      0.00000
     44      14.8189      0.00000
     45      15.4907      0.00000
     46      15.4929      0.00000
     47      15.5765      0.00000
     48      15.7162      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2489      2.00000
      2     -33.2037      2.00000
      3     -32.4790      2.00000
      4     -32.4431      2.00000
      5     -21.3928      2.00000
      6     -21.2396      2.00000
      7     -21.0790      2.00000
      8     -20.8777      2.00000
      9     -15.6936      2.00000
     10     -15.4579      2.00000
     11     -14.4692      2.00000
     12     -14.3606      2.00000
     13     -13.5106      2.00000
     14     -13.2572      2.00000
     15     -13.0758      2.00000
     16     -12.6417      2.00000
     17     -12.5092      2.00000
     18     -12.2150      2.00000
     19     -11.9356      2.00000
     20     -11.8129      2.00000
     21     -10.0258      2.00000
     22      -9.9109      2.00000
     23      -9.0455      2.00000
     24      -8.8675      2.00000
     25      -8.6896      2.00000
     26      -8.1386      2.00000
     27      -8.1135      2.00000
     28      -7.9495      2.00000
     29       7.8427      0.00000
     30       8.3880      0.00000
     31       9.2084      0.00000
     32       9.6679      0.00000
     33       9.6764      0.00000
     34      11.3621      0.00000
     35      11.5498      0.00000
     36      12.3383      0.00000
     37      12.5158      0.00000
     38      13.1741      0.00000
     39      13.3104      0.00000
     40      13.6918      0.00000
     41      14.0760      0.00000
     42      14.2934      0.00000
     43      14.7972      0.00000
     44      15.0602      0.00000
     45      15.1528      0.00000
     46      15.4542      0.00000
     47      15.9628      0.00000
     48      16.2712      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2234      2.00000
      2     -33.2060      2.00000
      3     -32.4662      2.00000
      4     -32.4525      2.00000
      5     -21.3271      2.00000
      6     -21.2677      2.00000
      7     -21.1983      2.00000
      8     -21.1292      2.00000
      9     -15.5946      2.00000
     10     -15.5055      2.00000
     11     -14.2733      2.00000
     12     -14.1275      2.00000
     13     -13.5458      2.00000
     14     -13.4843      2.00000
     15     -13.0952      2.00000
     16     -12.8291      2.00000
     17     -12.2803      2.00000
     18     -12.0567      2.00000
     19     -12.0045      2.00000
     20     -11.9114      2.00000
     21      -9.9976      2.00000
     22      -9.9405      2.00000
     23      -8.7275      2.00000
     24      -8.6254      2.00000
     25      -8.5452      2.00000
     26      -8.2530      2.00000
     27      -8.0322      2.00000
     28      -7.9413      2.00000
     29       7.7250      0.00000
     30       8.1624      0.00000
     31       8.9306      0.00000
     32       9.5906      0.00000
     33      10.2417      0.00000
     34      10.4034      0.00000
     35      10.9785      0.00000
     36      11.8580      0.00000
     37      12.2091      0.00000
     38      12.2198      0.00000
     39      13.4183      0.00000
     40      13.7532      0.00000
     41      14.6096      0.00000
     42      14.6288      0.00000
     43      14.8144      0.00000
     44      15.0382      0.00000
     45      15.0915      0.00000
     46      15.4028      0.00000
     47      16.4650      0.00000
     48      16.5533      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -33.1867      2.00000
      2     -33.1384      2.00000
      3     -32.5549      2.00000
      4     -32.5224      2.00000
      5     -21.3292      2.00000
      6     -21.1928      2.00000
      7     -21.0435      2.00000
      8     -20.8039      2.00000
      9     -15.6550      2.00000
     10     -15.3415      2.00000
     11     -14.7091      2.00000
     12     -14.5890      2.00000
     13     -13.4000      2.00000
     14     -13.3619      2.00000
     15     -12.8064      2.00000
     16     -12.7294      2.00000
     17     -12.5347      2.00000
     18     -12.3484      2.00000
     19     -11.8926      2.00000
     20     -11.6993      2.00000
     21     -10.1677      2.00000
     22      -9.8415      2.00000
     23      -9.3796      2.00000
     24      -8.9600      2.00000
     25      -8.7464      2.00000
     26      -8.2999      2.00000
     27      -8.1330      2.00000
     28      -7.9053      2.00000
     29       8.3783      0.00000
     30       8.8138      0.00000
     31       9.3297      0.00000
     32       9.9033      0.00000
     33      10.6034      0.00000
     34      11.6821      0.00000
     35      11.8933      0.00000
     36      12.3888      0.00000
     37      12.6386      0.00000
     38      12.8902      0.00000
     39      13.2920      0.00000
     40      13.3192      0.00000
     41      13.8852      0.00000
     42      14.2149      0.00000
     43      14.5466      0.00000
     44      14.9043      0.00000
     45      15.1420      0.00000
     46      15.6203      0.00000
     47      16.1130      0.00000
     48      16.5052      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -33.1755      2.00000
      2     -33.1363      2.00000
      3     -32.5499      2.00000
      4     -32.5237      2.00000
      5     -21.3321      2.00000
      6     -21.2280      2.00000
      7     -21.1048      2.00000
      8     -20.9144      2.00000
      9     -15.5964      2.00000
     10     -15.3568      2.00000
     11     -14.5911      2.00000
     12     -14.5130      2.00000
     13     -13.4465      2.00000
     14     -13.2956      2.00000
     15     -13.0989      2.00000
     16     -12.6773      2.00000
     17     -12.4498      2.00000
     18     -12.2357      2.00000
     19     -11.8906      2.00000
     20     -11.8055      2.00000
     21     -10.0987      2.00000
     22      -9.8625      2.00000
     23      -9.1744      2.00000
     24      -8.8709      2.00000
     25      -8.6583      2.00000
     26      -8.2635      2.00000
     27      -8.1683      2.00000
     28      -7.9011      2.00000
     29       8.2385      0.00000
     30       8.8252      0.00000
     31       9.7363      0.00000
     32       9.7817      0.00000
     33      10.1502      0.00000
     34      11.0838      0.00000
     35      11.3570      0.00000
     36      12.0718      0.00000
     37      12.4373      0.00000
     38      12.7417      0.00000
     39      13.2575      0.00000
     40      13.8586      0.00000
     41      13.9362      0.00000
     42      14.2593      0.00000
     43      14.9145      0.00000
     44      15.0525      0.00000
     45      15.3732      0.00000
     46      15.7566      0.00000
     47      15.8099      0.00000
     48      16.2905      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -33.1526      2.00000
      2     -33.1375      2.00000
      3     -32.5389      2.00000
      4     -32.5289      2.00000
      5     -21.2929      2.00000
      6     -21.2690      2.00000
      7     -21.2161      2.00000
      8     -21.1329      2.00000
      9     -15.4772      2.00000
     10     -15.3906      2.00000
     11     -14.3865      2.00000
     12     -14.3199      2.00000
     13     -13.5198      2.00000
     14     -13.4741      2.00000
     15     -13.1620      2.00000
     16     -12.8891      2.00000
     17     -12.2263      2.00000
     18     -12.0335      2.00000
     19     -12.0078      2.00000
     20     -11.9035      2.00000
     21      -9.9678      2.00000
     22      -9.8889      2.00000
     23      -8.8793      2.00000
     24      -8.7853      2.00000
     25      -8.4620      2.00000
     26      -8.2895      2.00000
     27      -8.0711      2.00000
     28      -7.9188      2.00000
     29       8.1766      0.00000
     30       8.6158      0.00000
     31       9.2780      0.00000
     32       9.9823      0.00000
     33      10.2786      0.00000
     34      10.4439      0.00000
     35      10.7835      0.00000
     36      11.6370      0.00000
     37      12.2064      0.00000
     38      12.2744      0.00000
     39      13.3638      0.00000
     40      13.5801      0.00000
     41      14.2578      0.00000
     42      14.3110      0.00000
     43      14.7311      0.00000
     44      15.1740      0.00000
     45      15.6569      0.00000
     46      15.8683      0.00000
     47      16.3005      0.00000
     48      16.7053      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.9877      2.00000
      2     -32.9608      2.00000
      3     -32.7384      2.00000
      4     -32.7335      2.00000
      5     -21.1566      2.00000
      6     -21.1462      2.00000
      7     -21.0992      2.00000
      8     -20.9502      2.00000
      9     -15.3907      2.00000
     10     -15.1515      2.00000
     11     -15.0085      2.00000
     12     -14.9162      2.00000
     13     -13.3039      2.00000
     14     -13.2790      2.00000
     15     -12.7902      2.00000
     16     -12.7352      2.00000
     17     -12.5395      2.00000
     18     -12.4274      2.00000
     19     -11.7857      2.00000
     20     -11.7119      2.00000
     21     -10.1625      2.00000
     22      -9.8347      2.00000
     23      -9.6251      2.00000
     24      -9.1921      2.00000
     25      -8.5499      2.00000
     26      -8.4676      2.00000
     27      -8.1468      2.00000
     28      -7.9116      2.00000
     29       9.1096      0.00000
     30       9.5590      0.00000
     31       9.9677      0.00000
     32      10.6921      0.00000
     33      11.1010      0.00000
     34      11.4223      0.00000
     35      11.4225      0.00000
     36      12.0493      0.00000
     37      12.6721      0.00000
     38      12.8036      0.00000
     39      13.0746      0.00000
     40      13.6412      0.00000
     41      13.6647      0.00000
     42      14.0633      0.00000
     43      14.2370      0.00000
     44      14.5336      0.00000
     45      15.2493      0.00000
     46      15.7214      0.00000
     47      15.9292      0.00000
     48      16.2083      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.9799      2.00000
      2     -32.9580      2.00000
      3     -32.7343      2.00000
      4     -32.7304      2.00000
      5     -21.1995      2.00000
      6     -21.1820      2.00000
      7     -21.1552      2.00000
      8     -21.0232      2.00000
      9     -15.3260      2.00000
     10     -15.1772      2.00000
     11     -14.8586      2.00000
     12     -14.8291      2.00000
     13     -13.3423      2.00000
     14     -13.3214      2.00000
     15     -13.0357      2.00000
     16     -12.8095      2.00000
     17     -12.4025      2.00000
     18     -12.3111      2.00000
     19     -11.8101      2.00000
     20     -11.7826      2.00000
     21     -10.0027      2.00000
     22      -9.7083      2.00000
     23      -9.5540      2.00000
     24      -9.1963      2.00000
     25      -8.4735      2.00000
     26      -8.4049      2.00000
     27      -8.1296      2.00000
     28      -7.9162      2.00000
     29       9.0871      0.00000
     30       9.5081      0.00000
     31      10.1531      0.00000
     32      10.6575      0.00000
     33      10.8445      0.00000
     34      10.9437      0.00000
     35      11.1325      0.00000
     36      11.4425      0.00000
     37      12.5787      0.00000
     38      12.8152      0.00000
     39      12.9208      0.00000
     40      13.4889      0.00000
     41      13.8773      0.00000
     42      13.9590      0.00000
     43      14.7856      0.00000
     44      15.2104      0.00000
     45      15.2572      0.00000
     46      15.5396      0.00000
     47      15.8311      0.00000
     48      16.5197      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -32.9645      2.00000
      2     -32.9560      2.00000
      3     -32.7274      2.00000
      4     -32.7259      2.00000
      5     -21.2672      2.00000
      6     -21.2502      2.00000
      7     -21.2156      2.00000
      8     -21.1562      2.00000
      9     -15.1883      2.00000
     10     -15.1368      2.00000
     11     -14.6884      2.00000
     12     -14.6745      2.00000
     13     -13.4970      2.00000
     14     -13.4743      2.00000
     15     -13.1579      2.00000
     16     -13.0121      2.00000
     17     -12.1668      2.00000
     18     -12.0951      2.00000
     19     -11.9446      2.00000
     20     -11.9044      2.00000
     21      -9.7616      2.00000
     22      -9.6562      2.00000
     23      -9.3213      2.00000
     24      -9.2215      2.00000
     25      -8.3257      2.00000
     26      -8.2827      2.00000
     27      -8.0499      2.00000
     28      -7.9400      2.00000
     29       9.1540      0.00000
     30       9.5674      0.00000
     31       9.6357      0.00000
     32       9.9566      0.00000
     33      10.4385      0.00000
     34      10.6073      0.00000
     35      11.1210      0.00000
     36      11.4062      0.00000
     37      12.3118      0.00000
     38      12.5008      0.00000
     39      12.9656      0.00000
     40      13.2233      0.00000
     41      14.0346      0.00000
     42      14.4195      0.00000
     43      14.8148      0.00000
     44      15.2350      0.00000
     45      15.5520      0.00000
     46      15.9403      0.00000
     47      16.3633      0.00000
     48      16.9227      0.00000

 k-point    10 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -33.2480      2.00000
      2     -33.2202      2.00000
      3     -32.4727      2.00000
      4     -32.4505      2.00000
      5     -21.3717      2.00000
      6     -21.2892      2.00000
      7     -20.9179      2.00000
      8     -20.7982      2.00000
      9     -15.6744      2.00000
     10     -15.5286      2.00000
     11     -14.5054      2.00000
     12     -14.5000      2.00000
     13     -13.4270      2.00000
     14     -13.3806      2.00000
     15     -12.7746      2.00000
     16     -12.7743      2.00000
     17     -12.5027      2.00000
     18     -12.3797      2.00000
     19     -11.8892      2.00000
     20     -11.7751      2.00000
     21      -9.9897      2.00000
     22      -9.9331      2.00000
     23      -9.2137      2.00000
     24      -9.0924      2.00000
     25      -8.5678      2.00000
     26      -8.2914      2.00000
     27      -8.0448      2.00000
     28      -7.9906      2.00000
     29       8.1415      0.00000
     30       8.2855      0.00000
     31       9.0990      0.00000
     32       9.3418      0.00000
     33      10.7678      0.00000
     34      11.4512      0.00000
     35      12.2290      0.00000
     36      12.4698      0.00000
     37      12.7657      0.00000
     38      12.8498      0.00000
     39      13.2293      0.00000
     40      13.4360      0.00000
     41      13.8711      0.00000
     42      14.1965      0.00000
     43      14.2101      0.00000
     44      14.3790      0.00000
     45      15.5763      0.00000
     46      15.7941      0.00000
     47      16.3018      0.00000
     48      16.9367      0.00000

 k-point    11 :       0.2000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -33.2380      2.00000
      2     -33.2154      2.00000
      3     -32.4696      2.00000
      4     -32.4517      2.00000
      5     -21.3694      2.00000
      6     -21.3019      2.00000
      7     -21.0043      2.00000
      8     -20.9128      2.00000
      9     -15.6416      2.00000
     10     -15.5249      2.00000
     11     -14.4347      2.00000
     12     -14.3812      2.00000
     13     -13.4672      2.00000
     14     -13.3558      2.00000
     15     -12.9465      2.00000
     16     -12.7543      2.00000
     17     -12.4120      2.00000
     18     -12.2743      2.00000
     19     -11.9128      2.00000
     20     -11.8535      2.00000
     21      -9.9908      2.00000
     22      -9.9338      2.00000
     23      -9.0097      2.00000
     24      -8.9312      2.00000
     25      -8.5396      2.00000
     26      -8.2924      2.00000
     27      -8.0450      2.00000
     28      -7.9832      2.00000
     29       8.0314      0.00000
     30       8.3672      0.00000
     31       9.1211      0.00000
     32       9.3735      0.00000
     33      10.1236      0.00000
     34      10.9105      0.00000
     35      11.9036      0.00000
     36      12.3039      0.00000
     37      12.5620      0.00000
     38      12.8089      0.00000
     39      13.2418      0.00000
     40      13.4593      0.00000
     41      14.1130      0.00000
     42      14.4378      0.00000
     43      14.4765      0.00000
     44      14.9598      0.00000
     45      15.1597      0.00000
     46      15.3852      0.00000
     47      16.2724      0.00000
     48      16.5912      0.00000

 k-point    12 :       0.4000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -33.2191      2.00000
      2     -33.2104      2.00000
      3     -32.4628      2.00000
      4     -32.4559      2.00000
      5     -21.3167      2.00000
      6     -21.2893      2.00000
      7     -21.1742      2.00000
      8     -21.1418      2.00000
      9     -15.5746      2.00000
     10     -15.5303      2.00000
     11     -14.2284      2.00000
     12     -14.1541      2.00000
     13     -13.5464      2.00000
     14     -13.5195      2.00000
     15     -13.0194      2.00000
     16     -12.8897      2.00000
     17     -12.2392      2.00000
     18     -12.1404      2.00000
     19     -11.9550      2.00000
     20     -11.9211      2.00000
     21      -9.9775      2.00000
     22      -9.9488      2.00000
     23      -8.7027      2.00000
     24      -8.6564      2.00000
     25      -8.4643      2.00000
     26      -8.3220      2.00000
     27      -8.0152      2.00000
     28      -7.9708      2.00000
     29       8.0005      0.00000
     30       8.4353      0.00000
     31       8.6569      0.00000
     32       9.1034      0.00000
     33      10.1170      0.00000
     34      10.3961      0.00000
     35      11.3662      0.00000
     36      11.7822      0.00000
     37      12.2331      0.00000
     38      12.2483      0.00000
     39      13.3394      0.00000
     40      14.0961      0.00000
     41      14.3153      0.00000
     42      14.6005      0.00000
     43      14.6184      0.00000
     44      14.7571      0.00000
     45      15.0591      0.00000
     46      15.6705      0.00000
     47      16.2825      0.00000
     48      16.7976      0.00000

 k-point    13 :       0.0000    0.2000    0.3333
  band No.  band energies     occupation 
      1     -33.1752      2.00000
      2     -33.1510      2.00000
      3     -32.5462      2.00000
      4     -32.5300      2.00000
      5     -21.3115      2.00000
      6     -21.2540      2.00000
      7     -20.9563      2.00000
      8     -20.8472      2.00000
      9     -15.5874      2.00000
     10     -15.4335      2.00000
     11     -14.6685      2.00000
     12     -14.6107      2.00000
     13     -13.4028      2.00000
     14     -13.3773      2.00000
     15     -12.7580      2.00000
     16     -12.7122      2.00000
     17     -12.5047      2.00000
     18     -12.3994      2.00000
     19     -11.8611      2.00000
     20     -11.7672      2.00000
     21     -10.1054      2.00000
     22      -9.9533      2.00000
     23      -9.2274      2.00000
     24      -9.0238      2.00000
     25      -8.6812      2.00000
     26      -8.4961      2.00000
     27      -8.0068      2.00000
     28      -7.9255      2.00000
     29       8.5082      0.00000
     30       8.7303      0.00000
     31       9.5285      0.00000
     32       9.8115      0.00000
     33      10.7334      0.00000
     34      11.2621      0.00000
     35      12.0697      0.00000
     36      12.3800      0.00000
     37      12.6212      0.00000
     38      12.6434      0.00000
     39      13.0560      0.00000
     40      13.2731      0.00000
     41      13.7038      0.00000
     42      14.3886      0.00000
     43      14.5572      0.00000
     44      14.8251      0.00000
     45      15.3166      0.00000
     46      15.7235      0.00000
     47      15.9374      0.00000
     48      16.5118      0.00000

 k-point    14 :       0.2000    0.2000    0.3333
  band No.  band energies     occupation 
      1     -33.1660      2.00000
      2     -33.1464      2.00000
      3     -32.5430      2.00000
      4     -32.5299      2.00000
      5     -21.3188      2.00000
      6     -21.2747      2.00000
      7     -21.0364      2.00000
      8     -20.9492      2.00000
      9     -15.5418      2.00000
     10     -15.4228      2.00000
     11     -14.5696      2.00000
     12     -14.5308      2.00000
     13     -13.4204      2.00000
     14     -13.3548      2.00000
     15     -12.9728      2.00000
     16     -12.7740      2.00000
     17     -12.3891      2.00000
     18     -12.2796      2.00000
     19     -11.8803      2.00000
     20     -11.8403      2.00000
     21     -10.0333      2.00000
     22      -9.9162      2.00000
     23      -9.0979      2.00000
     24      -8.9455      2.00000
     25      -8.5901      2.00000
     26      -8.4322      2.00000
     27      -8.0325      2.00000
     28      -7.9327      2.00000
     29       8.4291      0.00000
     30       8.7822      0.00000
     31       9.5952      0.00000
     32       9.8060      0.00000
     33      10.2739      0.00000
     34      10.9528      0.00000
     35      11.4003      0.00000
     36      11.9575      0.00000
     37      12.3048      0.00000
     38      12.7844      0.00000
     39      13.1129      0.00000
     40      13.4727      0.00000
     41      14.1155      0.00000
     42      14.4470      0.00000
     43      14.7789      0.00000
     44      15.1987      0.00000
     45      15.2952      0.00000
     46      15.5056      0.00000
     47      16.2369      0.00000
     48      16.4184      0.00000

 k-point    15 :       0.4000    0.2000    0.3333
  band No.  band energies     occupation 
      1     -33.1488      2.00000
      2     -33.1413      2.00000
      3     -32.5364      2.00000
      4     -32.5314      2.00000
      5     -21.2912      2.00000
      6     -21.2803      2.00000
      7     -21.1897      2.00000
      8     -21.1500      2.00000
      9     -15.4549      2.00000
     10     -15.4114      2.00000
     11     -14.3732      2.00000
     12     -14.3392      2.00000
     13     -13.5048      2.00000
     14     -13.4802      2.00000
     15     -13.0990      2.00000
     16     -12.9630      2.00000
     17     -12.1932      2.00000
     18     -12.1101      2.00000
     19     -11.9521      2.00000
     20     -11.9155      2.00000
     21      -9.9506      2.00000
     22      -9.9101      2.00000
     23      -8.8566      2.00000
     24      -8.8107      2.00000
     25      -8.4044      2.00000
     26      -8.3110      2.00000
     27      -8.0494      2.00000
     28      -7.9654      2.00000
     29       8.4211      0.00000
     30       8.8221      0.00000
     31       9.0703      0.00000
     32       9.4916      0.00000
     33      10.1793      0.00000
     34      10.6015      0.00000
     35      11.1317      0.00000
     36      11.4639      0.00000
     37      12.0969      0.00000
     38      12.2720      0.00000
     39      13.0656      0.00000
     40      13.2811      0.00000
     41      14.6753      0.00000
     42      14.8458      0.00000
     43      15.0428      0.00000
     44      15.2580      0.00000
     45      15.6578      0.00000
     46      15.7674      0.00000
     47      16.1472      0.00000
     48      16.2828      0.00000

 k-point    16 :       0.0000    0.4000    0.3333
  band No.  band energies     occupation 
      1     -32.9812      2.00000
      2     -32.9677      2.00000
      3     -32.7370      2.00000
      4     -32.7345      2.00000
      5     -21.1638      2.00000
      6     -21.1578      2.00000
      7     -21.0505      2.00000
      8     -20.9808      2.00000
      9     -15.3405      2.00000
     10     -15.2272      2.00000
     11     -14.9688      2.00000
     12     -14.9290      2.00000
     13     -13.3057      2.00000
     14     -13.2949      2.00000
     15     -12.7866      2.00000
     16     -12.7465      2.00000
     17     -12.4874      2.00000
     18     -12.4236      2.00000
     19     -11.7844      2.00000
     20     -11.7483      2.00000
     21     -10.0872      2.00000
     22      -9.9131      2.00000
     23      -9.5633      2.00000
     24      -9.3352      2.00000
     25      -8.5044      2.00000
     26      -8.4237      2.00000
     27      -8.0925      2.00000
     28      -7.9664      2.00000
     29       9.3126      0.00000
     30       9.7386      0.00000
     31       9.8361      0.00000
     32      10.4378      0.00000
     33      11.1251      0.00000
     34      11.3017      0.00000
     35      11.6080      0.00000
     36      11.8961      0.00000
     37      12.5356      0.00000
     38      12.6234      0.00000
     39      13.0699      0.00000
     40      13.2455      0.00000
     41      13.9839      0.00000
     42      14.1041      0.00000
     43      14.4868      0.00000
     44      14.6934      0.00000
     45      15.2772      0.00000
     46      15.5358      0.00000
     47      15.8289      0.00000
     48      16.1350      0.00000

 k-point    17 :       0.2000    0.4000    0.3333
  band No.  band energies     occupation 
      1     -32.9745      2.00000
      2     -32.9636      2.00000
      3     -32.7332      2.00000
      4     -32.7313      2.00000
      5     -21.2038      2.00000
      6     -21.1923      2.00000
      7     -21.1135      2.00000
      8     -21.0511      2.00000
      9     -15.2738      2.00000
     10     -15.1931      2.00000
     11     -14.8781      2.00000
     12     -14.8544      2.00000
     13     -13.3303      2.00000
     14     -13.3200      2.00000
     15     -12.9925      2.00000
     16     -12.8823      2.00000
     17     -12.3496      2.00000
     18     -12.2981      2.00000
     19     -11.8282      2.00000
     20     -11.8155      2.00000
     21      -9.9378      2.00000
     22      -9.7973      2.00000
     23      -9.4685      2.00000
     24      -9.2983      2.00000
     25      -8.4348      2.00000
     26      -8.3653      2.00000
     27      -8.0969      2.00000
     28      -7.9752      2.00000
     29       9.2928      0.00000
     30       9.6585      0.00000
     31       9.9580      0.00000
     32      10.4570      0.00000
     33      10.8022      0.00000
     34      11.0809      0.00000
     35      11.1629      0.00000
     36      11.4584      0.00000
     37      12.2739      0.00000
     38      12.5542      0.00000
     39      12.8408      0.00000
     40      13.1572      0.00000
     41      14.2308      0.00000
     42      14.5100      0.00000
     43      14.8094      0.00000
     44      15.1602      0.00000
     45      15.3362      0.00000
     46      15.6455      0.00000
     47      15.8439      0.00000
     48      16.5024      0.00000

 k-point    18 :       0.4000    0.4000    0.3333
  band No.  band energies     occupation 
      1     -32.9623      2.00000
      2     -32.9581      2.00000
      3     -32.7271      2.00000
      4     -32.7263      2.00000
      5     -21.2577      2.00000
      6     -21.2318      2.00000
      7     -21.2229      2.00000
      8     -21.1781      2.00000
      9     -15.1485      2.00000
     10     -15.1193      2.00000
     11     -14.7215      2.00000
     12     -14.7092      2.00000
     13     -13.4348      2.00000
     14     -13.4091      2.00000
     15     -13.2079      2.00000
     16     -13.1219      2.00000
     17     -12.1278      2.00000
     18     -12.0857      2.00000
     19     -11.9430      2.00000
     20     -11.9198      2.00000
     21      -9.7405      2.00000
     22      -9.6887      2.00000
     23      -9.2881      2.00000
     24      -9.2396      2.00000
     25      -8.2770      2.00000
     26      -8.2222      2.00000
     27      -8.0886      2.00000
     28      -8.0057      2.00000
     29       9.3259      0.00000
     30       9.5919      0.00000
     31       9.8445      0.00000
     32      10.0049      0.00000
     33      10.3130      0.00000
     34      10.6316      0.00000
     35      10.7812      0.00000
     36      10.9952      0.00000
     37      12.3656      0.00000
     38      12.6180      0.00000
     39      12.8819      0.00000
     40      13.0519      0.00000
     41      14.4851      0.00000
     42      14.5854      0.00000
     43      14.8852      0.00000
     44      15.1728      0.00000
     45      15.6624      0.00000
     46      16.0854      0.00000
     47      16.4040      0.00000
     48      16.5351      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
  9.928   0.012  -0.065  -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
 -0.065   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  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.704  -0.002  -0.001  -1.307
  0.013   0.002   0.001   0.000  -0.002  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   0.000
  0.003  -0.001  -0.000  -0.001  -1.307   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.294   0.001  -0.007
 -0.000  -0.000  -0.000   1.022   0.000   0.001 -19.398  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.011  -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
  1.349   0.077   0.203   0.018  -0.048  -0.116   0.000  -0.001  -0.002  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.077   0.005   0.010   0.003  -0.008  -0.018   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.203   0.010   0.052  -0.017   0.041   0.089  -0.001   0.003   0.007  -0.000   0.001   0.003  -0.001  -0.000  -0.002   0.005
  0.018   0.003  -0.017   1.136   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.048  -0.008   0.041   0.007   1.075  -0.141  -0.001   0.054  -0.002  -0.000   0.017   0.000  -0.009   0.007   0.000  -0.016
 -0.116  -0.018   0.089   0.020  -0.141   0.864   0.000  -0.002   0.051  -0.000   0.000   0.018  -0.003  -0.009  -0.013   0.047
  0.000   0.000  -0.001   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   0.003  -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
 -0.002  -0.001   0.007   0.000  -0.002   0.051  -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   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.003  -0.000   0.000   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  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.007  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.002   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  -0.001   0.005  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.001   0.005   0.002   0.048   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   0.001   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   0.000   0.033  -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   0.001  -0.005   0.001   0.008  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.004   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001   0.000  -0.004  -0.001  -0.032  -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    0.0090: real time    0.0096
    FORHF :  cpu time  283.7769: real time  283.5781
    FORNL :  cpu time    0.5859: real time    0.5860
    FORCOR:  cpu time    0.2460: real time    0.2456
    OFIELD:  cpu time    0.0000: real time    0.0002

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

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.734E+01 -.133E+01 0.301E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.734E+01 0.133E+01 0.301E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.734E+01 -.133E+01 -.301E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.734E+01 0.133E+01 -.301E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.281E+02 0.479E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.281E+02 0.479E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.281E+02 -.479E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.281E+02 -.479E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+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   0.401E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.401E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.401E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.401E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.455E-04 -.565E-04 -.100E-03   0.284E-13 -.284E-13 0.355E-13   -.355E-14 0.355E-14 0.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.548927     -1.027912     -1.309863
      1.53639      2.28621      5.36903         0.548927      1.027912     -1.309863
      3.97279      0.03434      3.49807         0.548927     -1.027912      1.309863
      3.33641      4.60676      7.93162        -0.548927      1.027912      1.309863
      2.16840      2.20452      1.52603         6.216985     -4.334712      0.397645
      0.26800      2.43658      5.95958        -6.216985      4.334712      0.397645
      2.70440      4.52507      2.90752        -6.216985     -4.334712     -0.397645
      4.60480      0.11603      7.34107         6.216985      4.334712     -0.397645
      2.40716      3.03203      2.05362        -0.717712     -1.972187     -1.332340
      0.02924      1.60907      6.48717         0.717712      1.972187     -1.332340
      2.46564      0.71148      2.37993         0.717712     -1.972187      1.332340
      4.84356      3.92962      6.81348        -0.717712      1.972187      1.332340
      0.73287      1.45081      0.35202        -0.096220      0.311471      0.210309
      1.70353      3.19029      4.78557         0.096220     -0.311471      0.210309
      4.13993      3.77136      4.08153         0.096220      0.311471     -0.210309
      3.16927      0.86974      8.51508        -0.096220     -0.311471     -0.210309
      0.14082      2.42126      1.66879        -0.623710      0.344498      0.454676
      2.29558      2.21984      6.10234         0.623710     -0.344498      0.454676
      4.73198      0.10071      2.76476         0.623710      0.344498     -0.454676
      2.57722      4.54039      7.19831        -0.623710     -0.344498     -0.454676
      0.89513      3.16894      0.24385        -0.194285      0.510163      0.000264
      1.54127      1.47216      4.67739         0.194285     -0.510163      0.000264
      3.97767      0.84839      4.18970         0.194285      0.510163     -0.000264
      3.33153      3.79271      8.62325        -0.194285     -0.510163     -0.000264
 -----------------------------------------------------------------------------------
    total drift:                               -0.000045     -0.000056     -0.000100


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.44311913 eV

  energy  without entropy=     -219.44311913  energy(sigma->0) =     -219.44311913
 


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


    POTLOK:  cpu time    0.2490: real time    0.2491


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


     LOOP+:  cpu time15034.4184: real time15024.5130
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   287121. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :     187476. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       5215. kBytes
   wavefun   :      50139. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    15040.098
                            User time (sec):    15030.835
                          System time (sec):        9.263
                         Elapsed time (sec):    15030.168
  
                   Maximum memory used (kb):      498368.
                   Average memory used (kb):           0.
  
                          Minor page faults:       130227
                          Major page faults:            0
                 Voluntary context switches:         1077
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                        15030.199119                                1   1
    2      rspher_all                            0.004017                              1   2
    3      brgrid                                0.000150                              1   2
    4      fft3d_mpi                             1.037379                            926   2
    5        fftbas_plan_mpi                       0.945023                          926   3
    6          dfftw_execute                         0.368373                       2778   4
    7          map_backward                          0.250780                        852   4
    8            map_gather                            0.032802                      426   5
    9            map_scatter                           0.050720                      426   5
   10          map_forward                           0.300801                       1000   4
   11            map_gather                            0.044165                      571   5
   12            map_scatter                           0.060452                      571   5
   13      spher                                 0.173457                              1   2
   14      phase                                 0.035732                              6   2
   15      setdij_                               0.085384                             72   2
   16      proj                                  0.113021                              5   2
   17        proj1                                 0.112981                           15   3
   18      orthch                                0.015583                              1   2
   19        overl                                 0.000139                            5   3
   20        redis_proj                            0.002727                           15   3
   21        redis_pw                              0.005564                           10   3
   22        orth1                                 0.003340                           10   3
   23        lincom                                0.002982                            5   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            6.013389                             71   2
   26        soft_charge_sym                       5.648103                           71   3
   27          w1_copy                               0.041078                        710   4
   28          fftwav_mpi                            1.132699                        710   4
   29            fftwav                                1.132189                      710   5
   30              fft3d                                 0.998064                    710   6
   31          pw_charge                             0.637845                       2698   4
   32          fft3d_mpi                             2.912136                       2059   4
   33            fft3d                                 2.803494                     1988   5
   34            fftbas_plan_mpi                       0.068653                       71   5
   35              dfftw_execute                         0.020123                    213   6
   36              map_backward                          0.046541                    142   6
   37                map_gather                            0.013109                  142   7
   38                map_scatter                           0.001929                  142   7
   39        depsum_sym                            0.185807                           71   3
   40          w1_copy                               0.072422                       1065   4
   41        fft3d_mpi                             0.083287                           71   3
   42          fftbas_plan_mpi                       0.079949                         71   4
   43            dfftw_execute                         0.028610                      213   5
   44            map_backward                          0.048878                      142   5
   45              map_gather                            0.006933                     71   6
   46              map_scatter                           0.008862                     71   6
   47      set_dd_paw                           14.642724                             71   2
   48        set_rsgf_all                          0.000031                           71   3
   49      edwav                              7372.736036                             70   2
   50        phase                                 2.307448                          350   3
   51        fock_acc                           7314.712476                          525   3
   52          w1_gather_glb                        15.396298                        525   4
   53            w1_copy                               0.077470                      525   5
   54            fftwav_mpi                            1.008254                      525   5
   55              fftwav                                1.007763                    525   6
   56                fft3d                                 0.704371                  525   7
   57          w1_copy                               1.346636                      18900   4
   58          fftwav_mpi                           35.536366                      18900   4
   59            fftwav                               35.510701                    18900   5
   60              fft3d                                29.029219                  18900   6
   61          fock_charge_mu                     1426.771794                      78750   4
   62            racc0mu_hf                          422.908206                    78750   5
   63          fft3d_mpi                          3944.099114                    2579850   4
   64            fft3d                              3940.986828                  2579850   5
   65          apply_gfac_exchange                 358.246718                    1260000   4
   66          vhamil_trace                        686.227206                    1260000   4
   67          rpromu_hf                           271.027438                      78750   4
   68          calc_dllmm_trans                    159.420016                    1260000   4
   69          overl_fock                           19.323667                    1260000   4
   70          m_sum                                53.384492                        525   4
   71          overl1                                0.013752                        525   4
   72          vnlac0                                4.875741                        525   4
   73            gemm                                  4.025531                    12600   5
   74            work_mul_crexp                        0.830668                    12600   5
   75          fftext_mpi                            0.765752                        525   4
   76            fft3d_mpi                             0.698227                      525   5
   77              fft3d                                 0.697686                    525   6
   78        overl                                 0.020213                          875   3
   79        redis_proj                            0.277164                         4375   3
   80        redis_pw                              0.892009                         2625   3
   81        fftwav_mpi                            1.905586                         1050   3
   82          fftwav                                1.904725                       1050   4
   83            fft3d                                 1.439183                     1050   5
   84        hamilt_local                          1.348962                          525   3
   85          vhamil                                0.523916                        525   4
   86          kinhamil                              0.822937                        525   4
   87            fftext_mpi                            0.786974                      525   5
   88              fft3d_mpi                             0.685232                    525   6
   89                fft3d                                 0.684657                  525   7
   90        orth1                                 0.120216                          525   3
   91        vnlac0                                4.776032                          525   3
   92          gemm                                  3.924685                      12600   4
   93          work_mul_crexp                        0.831511                      12600   4
   94        proj1                                 4.335913                          525   3
   95        eccp                                  0.924651                         1575   3
   96        w1_dscal                              0.121544                          525   3
   97        pdssyex_zheevx                        0.577001                          350   3
   98        lincom                                0.663888                          700   3
   99        orthch                                0.551565                           70   3
  100          overl                                 0.010059                        350   4
  101          redis_proj                            0.064631                       1050   4
  102          orth1                                 0.237126                        700   4
  103          lincom                                0.190526                        350   4
  104        redis_pw_over_bands                   0.210215                           70   3
  105          redis_pw_all                          0.210178                         70   4
  106            redis_pw                              0.209809                      350   5
  107      eddiag                             7341.485451                             35   2
  108        phase                                 1.203928                          175   3
  109        fock_acc                           7339.078239                          525   3
  110          w1_gather_glb                        15.479197                        525   4
  111            w1_copy                               0.079640                      525   5
  112            fftwav_mpi                            1.015085                      525   5
  113              fftwav                                1.014496                    525   6
  114                fft3d                                 0.743019                  525   7
  115          w1_copy                               1.254868                      18900   4
  116          fftwav_mpi                           31.762600                      18900   4
  117            fftwav                               31.740830                    18900   5
  118              fft3d                                25.713627                  18900   6
  119          fock_charge_mu                     1474.398732                      78750   4
  120            racc0mu_hf                          422.055089                    78750   5
  121          fft3d_mpi                          3692.024117                    2579850   4
  122            fft3d                              3688.971920                  2579850   5
  123          apply_gfac_exchange                 360.265353                    1260000   4
  124          vhamil_trace                        682.598013                    1260000   4
  125          rpromu_hf                           276.184457                      78750   4
  126          calc_dllmm_trans                    158.631327                    1260000   4
  127          overl_fock                           19.525691                    1260000   4
  128          m_sum                               287.100973                        525   4
  129          overl1                                0.014184                        525   4
  130          vnlac0                                4.863084                        525   4
  131            gemm                                  4.013840                    12600   5
  132            work_mul_crexp                        0.829675                    12600   5
  133          fftext_mpi                            0.836464                        525   4
  134            fft3d_mpi                             0.759758                      525   5
  135              fft3d                                 0.759203                    525   6
  136        fftwav_mpi                            0.828166                          525   3
  137          fftwav                                0.827848                        525   4
  138            fft3d                                 0.727906                      525   5
  139        eccp                                  0.156628                          525   3
  140        w1_dot                                0.021363                          525   3
  141      force_and_stress                    284.422168                              1   2
  142        forloc                                0.009623                            1   3
  143        rspher_all                            0.016573                            3   3
  144        phase                                 0.033341                            5   3
  145        projxyz                               0.424307                            5   3
  146          phase                                 0.000001                          5   4
  147        w1_copy                               0.036832                          555   3
  148        fftwav_mpi                            0.994939                          555   3
  149          fftwav                                0.994069                        555   4
  150            fft3d                                 0.813045                      555   5
  151        fft3d_mpi                           117.438426                        73721   3
  152          fft3d                               117.326806                      73710   4
  153          fftbas_plan_mpi                       0.011170                         11   4
  154            dfftw_execute                         0.004477                       33   5
  155            map_backward                          0.003494                       12   5
  156              map_gather                            0.000461                      6   6
  157              map_scatter                           0.000714                      6   6
  158            map_forward                           0.002905                       10   5
  159              map_gather                            0.000494                      5   6
  160              map_scatter                           0.000552                      5   6
  161        apply_gfac                            9.454730                        36000   3
  162        rpro1_hf                             66.011220                       144000   3
  163        calc_dllmm_trans                     22.741205                       144000   3
  164        eccp_nl_fock                          3.815830                      2592000   3
  165        fornl                                 0.578900                            1   3
  166          phase                                 0.033538                          5   4
  167        fordep                                0.006526                            1   3
  168          setdij_                               0.006427                          6   4
  169        setdij_                               0.001055                            1   3
  170        set_dd_paw                            0.205597                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.003902                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                7812.399030     5278663
 fock_charge_mu                       2056.207231      157500
 vhamil_trace                         1368.825219     2520000
 racc0mu_hf                            844.963294      157500
 apply_gfac_exchange                   718.512071     2520000
 fock_acc                              672.416666        1050
 rpromu_hf                             547.211896      157500
 calc_dllmm_trans                      340.792548     2664000
 m_sum                                 340.485465        1050
 rpro1_hf                               66.011220      144000
 force_and_stress                       62.649163           1
 edwav                                  38.991153          70
 overl_fock                             38.849358     2520000
 w1_gather_glb                          28.695045        1050
 set_dd_paw                             14.848290          72
 fftwav                                 13.964185       41690
 gemm                                   11.964056       37800
 apply_gfac                              9.454730       36000
 total_time                              9.434629           1
 fft3d_mpi                               6.402285     5238052
 proj1                                   4.448894         540
 eccp_nl_fock                            3.815830     2592000
 phase                                   3.613988         546
 w1_copy                                 2.908946       41180
 work_mul_crexp                          2.491854       37800
 redis_pw                                1.107382        2985
 eccp                                    1.081279        2100
 soft_charge_sym                         0.924344          71
 lincom                                  0.857397        1055
 pw_charge                               0.637845        2698
 pdssyex_zheevx                          0.577001         350
 fornl                                   0.545362           1
 vhamil                                  0.523916         525
 projxyz                                 0.424306           5
 dfftw_execute                           0.421583        3237
 orth1                                   0.360682        1235
 redis_proj                              0.344522        5440
 fftext_mpi                              0.245973        1575
 map_backward                            0.234163        1148
 map_forward                             0.198042        1010
 eddiag                                  0.197127          35
 spher                                   0.173457           1
 map_scatter                             0.123230        1221
 w1_dscal                                0.121544         525
 depsum_sym                              0.113385          71
 map_gather                              0.097964        1221
 set_charge                              0.096192          71
 setdij_                                 0.092866          79
 vnlac0                                  0.058947        1575
 fftwav_mpi                              0.051075       41690
 orthch                                  0.050053          71
 kinhamil                                0.035963         525
 overl                                   0.030411        1230
 fftbas_plan_mpi                         0.029813        1079
 overl1                                  0.027936        1050
 w1_dot                                  0.021363         525
 rspher_all                              0.020590           4
 forloc                                  0.009623           1
 forhar                                  0.003902           1
 hamilt_local                            0.002109         525
 redis_pw_all                            0.000368          70
 brgrid                                  0.000150           1
 fordep                                  0.000099           1
 proj                                    0.000040           5
 redis_pw_over_bands                     0.000037          71
 set_rsgf_all                            0.000031          72
 ---------------------------------------------------------------
  summed up times    15030.1991190910     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                          15030.199119           1
 fock_acc                            14653.790716        1050
 fft3d                                7812.399030     5278663
 fft3d_mpi                            7759.737675     5238052
 edwav                                7372.736036          70
 eddiag                               7341.485451          35
 fock_charge_mu                       2901.170526      157500
 vhamil_trace                         1368.825219     2520000
 racc0mu_hf                            844.963294      157500
 apply_gfac_exchange                   718.512071     2520000
 rpromu_hf                             547.211896      157500
 calc_dllmm_trans                      340.792548     2664000
 m_sum                                 340.485465        1050
 force_and_stress                      284.422168           1
 fftwav_mpi                             74.183694       41690
 fftwav                                 74.132619       41690
 rpro1_hf                               66.011220      144000
 overl_fock                             38.849358     2520000
 w1_gather_glb                          30.875494        1050
 set_dd_paw                             14.848321          72
 vnlac0                                 14.514857        1575
 gemm                                   11.964056       37800
 apply_gfac                              9.454730       36000
 set_charge                              6.013389          71
 soft_charge_sym                         5.648103          71
 proj1                                   4.448894         540
 eccp_nl_fock                            3.815830     2592000
 phase                                   3.613988         546
 w1_copy                                 2.908946       41180
 work_mul_crexp                          2.491854       37800
 fftext_mpi                              2.389190        1575
 hamilt_local                            1.348962         525
 redis_pw                                1.107382        2985
 fftbas_plan_mpi                         1.104795        1079
 eccp                                    1.081279        2100
 lincom                                  0.857397        1055
 kinhamil                                0.822937         525
 pw_charge                               0.637845        2698
 fornl                                   0.578900           1
 pdssyex_zheevx                          0.577001         350
 orthch                                  0.567148          71
 vhamil                                  0.523916         525
 projxyz                                 0.424307           5
 dfftw_execute                           0.421583        3237
 orth1                                   0.360682        1235
 map_backward                            0.349694        1148
 redis_proj                              0.344522        5440
 map_forward                             0.303706        1010
 redis_pw_over_bands                     0.210215          71
 redis_pw_all                            0.210178          70
 depsum_sym                              0.185807          71
 spher                                   0.173457           1
 map_scatter                             0.123230        1221
 w1_dscal                                0.121544         525
 proj                                    0.113021           5
 map_gather                              0.097964        1221
 setdij_                                 0.092866          79
 overl                                   0.030411        1230
 overl1                                  0.027936        1050
 w1_dot                                  0.021363         525
 rspher_all                              0.020590           4
 forloc                                  0.009623           1
 fordep                                  0.006526           1
 forhar                                  0.003902           1
 brgrid                                  0.000150           1
 set_rsgf_all                            0.000031          72
 ---------------------------------------------------------------
 
Profiling took   6.771030  3.047345  0.003730  0.003670 seconds
Profiling took   8.428490 seconds
