 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:49:55
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 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                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   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  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions 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  0.000  0.264  0.015-  18 1.09  46 1.16
   2  0.000  0.641  0.015-  23 1.09  33 1.16
   3  0.500  0.673  0.515-  31 1.09  34 1.16
   4  0.500  0.547  0.515-  19 1.09  37 1.16
   5  0.000  0.516  0.015-  20 1.09  38 1.16
   6  0.500  0.484  0.515-  24 1.09  36 1.16
   7  0.000  0.453  0.015-  25 1.09  40 1.16
   8  0.000  0.579  0.015-  28 1.09  47 1.16
   9  0.500  0.421  0.515-  32 1.09  41 1.16
  10  0.000  0.390  0.015-  29 1.09  42 1.16
  11  0.000  0.704  0.015-  26 1.09  39 1.16
  12  0.500  0.610  0.515-  27 1.09  35 1.16
  13  0.500  0.296  0.515-  21 1.09  45 1.16
  14  0.500  0.359  0.515-  17 1.09  43 1.16
  15  0.000  0.327  0.015-  30 1.09  44 1.16
  16  0.500  0.736  0.515-  22 1.09  48 1.16
  17  0.500  0.359  0.772-  14 1.09
  18  0.000  0.264  0.272-   1 1.09
  19  0.500  0.547  0.772-   4 1.09
  20  0.000  0.516  0.272-   5 1.09
  21  0.500  0.296  0.772-  13 1.09
  22  0.500  0.736  0.772-  16 1.09
  23  0.000  0.641  0.272-   2 1.09
  24  0.500  0.484  0.772-   6 1.09
  25  0.000  0.453  0.272-   7 1.09
  26  0.000  0.704  0.272-  11 1.09
  27  0.500  0.610  0.772-  12 1.09
  28  0.000  0.579  0.272-   8 1.09
  29  0.000  0.390  0.272-  10 1.09
  30  0.000  0.327  0.272-  15 1.09
  31  0.500  0.673  0.772-   3 1.09
  32  0.500  0.421  0.772-   9 1.09
  33  0.000  0.641  0.741-   2 1.16
  34  0.500  0.673  0.241-   3 1.16
  35  0.500  0.610  0.241-  12 1.16
  36  0.500  0.484  0.241-   6 1.16
  37  0.500  0.547  0.241-   4 1.16
  38  0.000  0.516  0.741-   5 1.16
  39  0.000  0.704  0.741-  11 1.16
  40  0.000  0.453  0.741-   7 1.16
  41  0.500  0.421  0.241-   9 1.16
  42  0.000  0.390  0.741-  10 1.16
  43  0.500  0.359  0.241-  14 1.16
  44  0.000  0.327  0.741-  15 1.16
  45  0.500  0.296  0.241-  13 1.16
  46  0.000  0.264  0.741-   1 1.16
  47  0.000  0.579  0.741-   8 1.16
  48  0.500  0.736  0.241-  16 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186274144
 B/A-ratio  =     1.0566832658
 C/A-ratio  =    18.8296129040
  
  Lattice vectors:
  
 A1 = (  -4.0186274144,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2464163402)
 A3 = (   0.0000000000,  75.6691986186,   0.0000000000)


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  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1291.2771

  direct lattice vectors                    reciprocal lattice vectors
     4.018627414  0.000000000  0.000000000     0.248841183  0.000000000  0.000000000
     0.000000000 75.669198619  0.000000000     0.000000000  0.013215417  0.000000000
     0.000000000  0.000000000  4.246416340     0.000000000  0.000000000  0.235492688

  length of vectors
     4.018627414 75.669198619  4.246416340     0.248841183  0.013215417  0.235492688

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.264308336  0.014533217
     0.000000000  0.641414998  0.014533217
     0.500000000  0.672840553  0.514533217
     0.500000000  0.547138333  0.514533217
     0.000000000  0.515712778  0.014533217
     0.500000000  0.484287222  0.514533217
     0.000000000  0.452861667  0.014533217
     0.000000000  0.578563888  0.014533217
     0.500000000  0.421436112  0.514533217
     0.000000000  0.390010557  0.014533217
     0.000000000  0.704266108  0.014533217
     0.500000000  0.609989443  0.514533217
     0.500000000  0.295733892  0.514533217
     0.500000000  0.358585002  0.514533217
     0.000000000  0.327159447  0.014533217
     0.500000000  0.735691664  0.514533217
     0.500000000  0.358585002  0.771786179
     0.000000000  0.264308336  0.271786179
     0.500000000  0.547138333  0.771786179
     0.000000000  0.515712778  0.271786179
     0.500000000  0.295733892  0.771786179
     0.500000000  0.735691664  0.771786179
     0.000000000  0.641414998  0.271786179
     0.500000000  0.484287222  0.771786179
     0.000000000  0.452861667  0.271786179
     0.000000000  0.704266108  0.271786179
     0.500000000  0.609989443  0.771786179
     0.000000000  0.578563888  0.271786179
     0.000000000  0.390010557  0.271786179
     0.000000000  0.327159447  0.271786179
     0.500000000  0.672840553  0.771786179
     0.500000000  0.421436112  0.771786179
     0.000000000  0.641414998  0.741380557
     0.500000000  0.672840553  0.241380557
     0.500000000  0.609989443  0.241380557
     0.500000000  0.484287222  0.241380557
     0.500000000  0.547138333  0.241380557
     0.000000000  0.515712778  0.741380557
     0.000000000  0.704266108  0.741380557
     0.000000000  0.452861667  0.741380557
     0.500000000  0.421436112  0.241380557
     0.000000000  0.390010557  0.741380557
     0.500000000  0.358585002  0.241380557
     0.000000000  0.327159447  0.741380557
     0.500000000  0.295733892  0.241380557
     0.000000000  0.264308336  0.741380557
     0.000000000  0.578563888  0.741380557
     0.500000000  0.735691664  0.241380557

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768237  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.013215417  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047098538     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768237  0.013215417  0.047098538

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 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  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.000000  0.047099      2.000000
  0.049768  0.000000  0.047099      4.000000
  0.099536  0.000000  0.047099      4.000000
  0.000000  0.000000  0.094197      2.000000
  0.049768  0.000000  0.094197      4.000000
  0.099536  0.000000  0.094197      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12206
   dimension x,y,z NGX =    40 NGY =  750 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 1500 NGZF=   84
   support grid    NGXF=    80 NGYF= 1500 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.48, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.96, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83185.10 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   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   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     160.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.90       181.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.816159  1.542318  9.063062  0.666116
  Thomas-Fermi vector in A             =   1.926378
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1291.28
      direct lattice vectors                 reciprocal lattice vectors
     4.018627414  0.000000000  0.000000000     0.248841183  0.000000000  0.000000000
     0.000000000 75.669198619  0.000000000     0.000000000  0.013215417  0.000000000
     0.000000000  0.000000000  4.246416340     0.000000000  0.000000000  0.235492688

  length of vectors
     4.018627414 75.669198619  4.246416340     0.248841183  0.013215417  0.235492688


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1291.28
      direct lattice vectors                 reciprocal lattice vectors
     4.018627414  0.000000000  0.000000000     0.248841183  0.000000000  0.000000000
     0.000000000 75.669198619  0.000000000     0.000000000  0.013215417  0.000000000
     0.000000000  0.000000000  4.246416340     0.000000000  0.000000000  0.235492688

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976824  0.00000000  0.00000000       0.080
   0.09953647  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04709854       0.080
   0.04976824  0.00000000  0.04709854       0.160
   0.09953647  0.00000000  0.04709854       0.160
   0.00000000  0.00000000  0.09419708       0.080
   0.04976824  0.00000000  0.09419708       0.160
   0.09953647  0.00000000  0.09419708       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.26430834  0.01453322
   0.00000000  0.64141500  0.01453322
   0.50000000  0.67284055  0.51453322
   0.50000000  0.54713833  0.51453322
   0.00000000  0.51571278  0.01453322
   0.50000000  0.48428722  0.51453322
   0.00000000  0.45286167  0.01453322
   0.00000000  0.57856389  0.01453322
   0.50000000  0.42143611  0.51453322
   0.00000000  0.39001056  0.01453322
   0.00000000  0.70426611  0.01453322
   0.50000000  0.60998944  0.51453322
   0.50000000  0.29573389  0.51453322
   0.50000000  0.35858500  0.51453322
   0.00000000  0.32715945  0.01453322
   0.50000000  0.73569166  0.51453322
   0.50000000  0.35858500  0.77178618
   0.00000000  0.26430834  0.27178618
   0.50000000  0.54713833  0.77178618
   0.00000000  0.51571278  0.27178618
   0.50000000  0.29573389  0.77178618
   0.50000000  0.73569166  0.77178618
   0.00000000  0.64141500  0.27178618
   0.50000000  0.48428722  0.77178618
   0.00000000  0.45286167  0.27178618
   0.00000000  0.70426611  0.27178618
   0.50000000  0.60998944  0.77178618
   0.00000000  0.57856389  0.27178618
   0.00000000  0.39001056  0.27178618
   0.00000000  0.32715945  0.27178618
   0.50000000  0.67284055  0.77178618
   0.50000000  0.42143611  0.77178618
   0.00000000  0.64141500  0.74138056
   0.50000000  0.67284055  0.24138056
   0.50000000  0.60998944  0.24138056
   0.50000000  0.48428722  0.24138056
   0.50000000  0.54713833  0.24138056
   0.00000000  0.51571278  0.74138056
   0.00000000  0.70426611  0.74138056
   0.00000000  0.45286167  0.74138056
   0.50000000  0.42143611  0.24138056
   0.00000000  0.39001056  0.74138056
   0.50000000  0.35858500  0.24138056
   0.00000000  0.32715945  0.74138056
   0.50000000  0.29573389  0.24138056
   0.00000000  0.26430834  0.74138056
   0.00000000  0.57856389  0.74138056
   0.50000000  0.73569166  0.24138056
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06171409
   0.00000000 48.53535889  0.06171409
   2.00931371 50.91330547  2.18492226
   2.00931371 41.40151917  2.18492226
   0.00000000 39.02357260  0.06171409
   2.00931371 36.64562602  2.18492226
   0.00000000 34.26767945  0.06171409
   0.00000000 43.77946575  0.06171409
   2.00931371 31.88973287  2.18492226
   0.00000000 29.51178630  0.06171409
   0.00000000 53.29125204  0.06171409
   2.00931371 46.15741232  2.18492226
   2.00931371 22.37794657  2.18492226
   2.00931371 27.13383972  2.18492226
   0.00000000 24.75589315  0.06171409
   2.00931371 55.66919862  2.18492226
   2.00931371 27.13383972  3.27732544
   0.00000000 20.00000000  1.15411727
   2.00931371 41.40151917  3.27732544
   0.00000000 39.02357260  1.15411727
   2.00931371 22.37794657  3.27732544
   2.00931371 55.66919862  3.27732544
   0.00000000 48.53535889  1.15411727
   2.00931371 36.64562602  3.27732544
   0.00000000 34.26767945  1.15411727
   0.00000000 53.29125204  1.15411727
   2.00931371 46.15741232  3.27732544
   0.00000000 43.77946575  1.15411727
   0.00000000 29.51178630  1.15411727
   0.00000000 24.75589315  1.15411727
   2.00931371 50.91330547  3.27732544
   2.00931371 31.88973287  3.27732544
   0.00000000 48.53535889  3.14821051
   2.00931371 50.91330547  1.02500234
   2.00931371 46.15741232  1.02500234
   2.00931371 36.64562602  1.02500234
   2.00931371 41.40151917  1.02500234
   0.00000000 39.02357260  3.14821051
   0.00000000 53.29125204  3.14821051
   0.00000000 34.26767945  3.14821051
   2.00931371 31.88973287  1.02500234
   0.00000000 29.51178630  3.14821051
   2.00931371 27.13383972  1.02500234
   0.00000000 24.75589315  3.14821051
   2.00931371 22.37794657  1.02500234
   0.00000000 20.00000000  3.14821051
   0.00000000 43.77946575  3.14821051
   2.00931371 55.66919862  1.02500234
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79269
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   79222
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   79318
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   79195
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:   79164
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:   79255
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   79012
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:   79014
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:   79152

 maximum and minimum number of plane-waves per node :     19887    19736

 maximum number of plane-waves:     79318
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  185   IZMAX=   10
   IXMIN=  -10   IYMIN= -185   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0   241691. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      49430. kBytes
   fftplans  :      31136. kBytes
   grid      :      53765. kBytes
   one-center:         36. kBytes
   wavefun   :      77324. kBytes
 
     INWAV:  cpu time      3.3304: real time      3.3501
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =371   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 148029 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     160.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          844 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.163
 Maximum number of real-space cells 7x 1x 6
 Maximum number of reciprocal cells 1x16x 1

    FEWALD:  cpu time      0.0030: real time      0.0030


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.4879: real time      0.4910
    SETDIJ:  cpu time      0.0044: real time      0.0046
     EDDAV:  cpu time     18.7821: real time     18.9214
       DOS:  cpu time      0.0020: real time      0.0022
    CHARGE:  cpu time      1.1047: real time      1.1138
    MIXING:  cpu time      0.0224: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     20.4036: real time     20.5557

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.3489713E+03  (-0.1111180E+02)
 number of electron     160.0000003 magnetization 
 augmentation part        5.4624966 magnetization 

 Broyden mixing:
  rms(total) = 0.33260E+01    rms(broyden)= 0.33260E+01
  rms(prec ) = 0.33423E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214188.46379579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.96763731
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2267.61645869
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -348.97129468 eV

  energy without entropy =     -348.97129468  energy(sigma->0) =     -348.97129468


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




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


    POTLOK:  cpu time      0.4919: real time      0.4954
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     18.6461: real time     18.8139
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0990: real time      1.1067
    MIXING:  cpu time      0.0186: real time      0.0187
    --------------------------------------------
      LOOP:  cpu time     20.2592: real time     20.4383

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) : 0.2420650E+02  (-0.4763445E+01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.9527707 magnetization 

 Broyden mixing:
  rms(total) = 0.18165E+01    rms(broyden)= 0.18165E+01
  rms(prec ) = 0.18221E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4452
  1.4452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214441.95420495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.56165728
  PAW double counting   =      8006.55315658    -8037.96759407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2003.40741558
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -324.76479530 eV

  energy without entropy =     -324.76479530  energy(sigma->0) =     -324.76479530


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




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


    POTLOK:  cpu time      0.4853: real time      0.4886
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     19.0297: real time     19.1746
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1004: real time      1.1098
    MIXING:  cpu time      0.0185: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time     20.6374: real time     20.7952

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.4680262E+01  (-0.1571637E+01)
 number of electron     160.0000003 magnetization 
 augmentation part        4.9153937 magnetization 

 Broyden mixing:
  rms(total) = 0.80689E+00    rms(broyden)= 0.80689E+00
  rms(prec ) = 0.80824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
  0.9700  2.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214572.01928105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.45116178
  PAW double counting   =     11468.19731284   -11501.38445735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1875.77887484
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.08453318 eV

  energy without entropy =     -320.08453318  energy(sigma->0) =     -320.08453318


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




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


    POTLOK:  cpu time      0.4850: real time      0.4887
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     20.0083: real time     20.1688
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0942: real time      1.1035
    MIXING:  cpu time      0.0192: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time     21.6102: real time     21.7838

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1474228E+00  (-0.2372196E+00)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7341358 magnetization 

 Broyden mixing:
  rms(total) = 0.25471E+00    rms(broyden)= 0.25470E+00
  rms(prec ) = 0.25538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4704
  2.1140  0.8740  1.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214617.96530230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.83546788
  PAW double counting   =     13830.18201549   -13864.01335514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1832.42554171
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.93711035 eV

  energy without entropy =     -319.93711035  energy(sigma->0) =     -319.93711035


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




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


    POTLOK:  cpu time      0.4859: real time      0.4895
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     19.2272: real time     19.3737
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0949: real time      1.1026
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     20.8314: real time     20.9893

 eigenvalue-minimisations  :  2252
 total energy-change (2. order) : 0.4141188E-01  (-0.2501152E-01)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7274800 magnetization 

 Broyden mixing:
  rms(total) = 0.75916E-01    rms(broyden)= 0.75916E-01
  rms(prec ) = 0.76312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  2.2812  0.9685  1.0747  1.5796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214609.98696326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.40704980
  PAW double counting   =     14328.56695963   -14362.09856943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1840.23378064
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89569847 eV

  energy without entropy =     -319.89569847  energy(sigma->0) =     -319.89569847


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




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


    POTLOK:  cpu time      0.4869: real time      0.4898
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     21.8315: real time     21.9964
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0955: real time      1.1034
    MIXING:  cpu time      0.0195: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     23.4370: real time     23.6128

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2709086E-02  (-0.2809165E-02)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7431219 magnetization 

 Broyden mixing:
  rms(total) = 0.30380E-01    rms(broyden)= 0.30380E-01
  rms(prec ) = 0.30914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4260
  2.2481  1.5741  1.5741  0.8669  0.8669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214611.53587150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.48082962
  PAW double counting   =     14489.36336525   -14522.78041924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1838.87591712
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89840756 eV

  energy without entropy =     -319.89840756  energy(sigma->0) =     -319.89840756


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




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


    POTLOK:  cpu time      0.4878: real time      0.4911
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     20.3288: real time     20.5036
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0921: real time      1.1015
    MIXING:  cpu time      0.0200: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     21.9323: real time     22.1199

 eigenvalue-minimisations  :  2396
 total energy-change (2. order) :-0.3202229E-04  (-0.2229266E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7398821 magnetization 

 Broyden mixing:
  rms(total) = 0.16125E-01    rms(broyden)= 0.16125E-01
  rms(prec ) = 0.16932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5599
  2.6175  2.3309  1.4861  0.9153  0.9153  1.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214614.51305859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.59140631
  PAW double counting   =     14466.57091425   -14499.96875636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1836.02855064
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89843958 eV

  energy without entropy =     -319.89843958  energy(sigma->0) =     -319.89843958


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




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


    POTLOK:  cpu time      0.4871: real time      0.4912
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.2453: real time     20.4024
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0963: real time      1.1046
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time     21.8513: real time     22.0209

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4412474E-03  (-0.8953170E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7390118 magnetization 

 Broyden mixing:
  rms(total) = 0.39353E-02    rms(broyden)= 0.39353E-02
  rms(prec ) = 0.61043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5039
  2.6510  2.3210  1.4213  1.4213  0.9208  0.9208  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214617.84213191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.65873612
  PAW double counting   =     14457.03685015   -14490.39506177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1832.80599637
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89799833 eV

  energy without entropy =     -319.89799833  energy(sigma->0) =     -319.89799833


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




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


    POTLOK:  cpu time      0.4845: real time      0.4884
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.9174: real time     21.0863
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0925: real time      1.1026
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     22.5193: real time     22.7024

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.3277110E-03  (-0.2385233E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7395794 magnetization 

 Broyden mixing:
  rms(total) = 0.33935E-02    rms(broyden)= 0.33934E-02
  rms(prec ) = 0.56194E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4476
  2.6783  2.3692  1.5573  1.5573  0.9131  0.9131  0.8563  0.7357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214619.10077386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.65787529
  PAW double counting   =     14456.98730371   -14490.34575362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1831.54592758
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89767062 eV

  energy without entropy =     -319.89767062  energy(sigma->0) =     -319.89767062


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




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


    POTLOK:  cpu time      0.4908: real time      0.4942
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     21.3991: real time     21.5585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.0915: real time      1.1009
    MIXING:  cpu time      0.0194: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time     23.0046: real time     23.1768

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.5361684E-03  (-0.6863533E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7395931 magnetization 

 Broyden mixing:
  rms(total) = 0.25783E-02    rms(broyden)= 0.25783E-02
  rms(prec ) = 0.49526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6118
  3.4399  2.5552  2.2760  1.3444  1.3444  0.9388  0.9388  0.8345  0.8345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214621.37444112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.66896253
  PAW double counting   =     14452.67749182   -14486.03882180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1829.27993132
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89713445 eV

  energy without entropy =     -319.89713445  energy(sigma->0) =     -319.89713445


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




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


    POTLOK:  cpu time      0.4865: real time      0.4910
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     20.2196: real time     20.3815
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0918: real time      1.0996
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     21.8223: real time     21.9966

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.1128801E-02  (-0.4177319E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7393563 magnetization 

 Broyden mixing:
  rms(total) = 0.28296E-02    rms(broyden)= 0.28296E-02
  rms(prec ) = 0.46264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6147
  3.7461  2.5900  2.3172  1.4904  1.4904  0.9219  0.9061  0.9061  0.8891  0.8891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214627.11246229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69337676
  PAW double counting   =     14448.53284217   -14481.90041140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1823.55895633
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89600565 eV

  energy without entropy =     -319.89600565  energy(sigma->0) =     -319.89600565


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




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


    POTLOK:  cpu time      0.4921: real time      0.4960
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     20.8420: real time     21.0030
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0971: real time      1.1084
    MIXING:  cpu time      0.0204: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time     22.4552: real time     22.6315

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.6186495E-03  (-0.4488733E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7391336 magnetization 

 Broyden mixing:
  rms(total) = 0.19266E-02    rms(broyden)= 0.19266E-02
  rms(prec ) = 0.37604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8583
  6.1371  2.6801  2.3804  2.1107  1.4602  1.0456  1.0456  0.9270  0.9270  0.8636
  0.8636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214631.63746230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69588835
  PAW double counting   =     14451.09251697   -14484.45915125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1819.03678421
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89538700 eV

  energy without entropy =     -319.89538700  energy(sigma->0) =     -319.89538700


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




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


    POTLOK:  cpu time      0.4890: real time      0.4918
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     21.1125: real time     21.2802
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0934: real time      1.1017
    MIXING:  cpu time      0.0224: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     22.7208: real time     22.8997

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) : 0.1146598E-02  (-0.4226130E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7392032 magnetization 

 Broyden mixing:
  rms(total) = 0.15325E-02    rms(broyden)= 0.15325E-02
  rms(prec ) = 0.31418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0814
  8.7127  2.9816  2.5507  2.2481  1.4024  1.4024  0.9731  0.9731  1.0058  1.0058
  0.8608  0.8608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214638.26936326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69353074
  PAW double counting   =     14453.13126029   -14486.49418272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1812.40509089
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89424041 eV

  energy without entropy =     -319.89424041  energy(sigma->0) =     -319.89424041


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




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


    POTLOK:  cpu time      0.4872: real time      0.4905
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     20.8408: real time     21.0001
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0972: real time      1.1046
    MIXING:  cpu time      0.0226: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     22.4512: real time     22.6213

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.4216114E-03  (-0.5091460E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7392718 magnetization 

 Broyden mixing:
  rms(total) = 0.21534E-02    rms(broyden)= 0.21534E-02
  rms(prec ) = 0.32499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9665
  8.8147  3.0519  2.5420  2.2117  1.4437  1.3166  1.0130  1.0130  1.0623  1.0623
  0.8594  0.8594  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214642.74369334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69223486
  PAW double counting   =     14454.41826634   -14487.77889112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1807.93134097
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89381879 eV

  energy without entropy =     -319.89381879  energy(sigma->0) =     -319.89381879


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




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


    POTLOK:  cpu time      0.4898: real time      0.4931
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     21.1359: real time     21.2998
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0955: real time      1.1033
    MIXING:  cpu time      0.0213: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     22.7459: real time     22.9210

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) :-0.3476750E-04  (-0.1244966E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7390134 magnetization 

 Broyden mixing:
  rms(total) = 0.15234E-02    rms(broyden)= 0.15233E-02
  rms(prec ) = 0.27091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0995
 10.2287  2.9258  2.4386  2.4386  1.6758  1.6758  1.3310  1.3310  0.9522  0.9522
  0.8713  0.8713  0.8506  0.8506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214645.57122081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69651965
  PAW double counting   =     14454.32534254   -14487.68713414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1805.10696624
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89385356 eV

  energy without entropy =     -319.89385356  energy(sigma->0) =     -319.89385356


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




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


    POTLOK:  cpu time      0.4890: real time      0.4922
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     24.3721: real time     24.5562
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.0978: real time      1.1054
    MIXING:  cpu time      0.0219: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     25.9845: real time     26.1796

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1093608E-03  (-0.6579312E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389883 magnetization 

 Broyden mixing:
  rms(total) = 0.12063E-02    rms(broyden)= 0.12062E-02
  rms(prec ) = 0.23189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2632
 12.7135  3.5202  2.6257  2.3933  1.8418  1.8418  1.4189  1.4189  0.9589  0.9589
  0.9426  0.9426  0.8244  0.8244  0.7224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214649.98880926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69745134
  PAW double counting   =     14451.88443456   -14485.24549530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1800.69093098
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89374420 eV

  energy without entropy =     -319.89374420  energy(sigma->0) =     -319.89374420


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




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


    POTLOK:  cpu time      0.4899: real time      0.4929
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     20.9890: real time     21.1530
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0924: real time      1.1014
    MIXING:  cpu time      0.0234: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     22.5980: real time     22.7741

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.1038437E-03  (-0.1255490E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7390120 magnetization 

 Broyden mixing:
  rms(total) = 0.15942E-02    rms(broyden)= 0.15942E-02
  rms(prec ) = 0.23510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1896
 13.1624  3.5944  2.6229  2.3862  1.8048  1.8048  1.4660  1.4660  0.9539  0.9539
  0.9352  0.9352  0.8363  0.8363  0.6373  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214654.40119077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69763657
  PAW double counting   =     14452.00450203   -14485.36501360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1796.27918002
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89364036 eV

  energy without entropy =     -319.89364036  energy(sigma->0) =     -319.89364036


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




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


    POTLOK:  cpu time      0.4877: real time      0.4914
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     20.5591: real time     20.7093
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0934: real time      1.1017
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     22.1673: real time     22.3297

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1269525E-04  (-0.2711122E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389973 magnetization 

 Broyden mixing:
  rms(total) = 0.13604E-02    rms(broyden)= 0.13603E-02
  rms(prec ) = 0.20950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2987
 14.4408  4.4817  2.8687  2.4950  2.0897  1.6875  1.6875  1.4665  1.1192  0.9452
  0.9452  0.8803  0.8068  0.8068  0.7923  0.7819  0.7819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214656.16143675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69834704
  PAW double counting   =     14452.07444216   -14485.43519940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1794.51941154
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89365305 eV

  energy without entropy =     -319.89365305  energy(sigma->0) =     -319.89365305


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




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


    POTLOK:  cpu time      0.4867: real time      0.4896
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     23.3552: real time     23.9768
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0897: real time      1.0973
    MIXING:  cpu time      0.0249: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     24.9598: real time     25.5922

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.9741636E-05  (-0.3120872E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7390140 magnetization 

 Broyden mixing:
  rms(total) = 0.12962E-02    rms(broyden)= 0.12962E-02
  rms(prec ) = 0.19026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5651
 17.6667  6.4502  3.0057  2.4826  2.2839  1.7823  1.7823  1.3384  1.3384  0.9391
  0.9391  0.9935  0.9062  0.9062  0.8884  0.8884  0.7903  0.7903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214660.22748686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70138986
  PAW double counting   =     14450.41208091   -14483.77402443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1790.45520823
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89364331 eV

  energy without entropy =     -319.89364331  energy(sigma->0) =     -319.89364331


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




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


    POTLOK:  cpu time      0.4892: real time      0.4926
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     21.4148: real time     21.5698
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0967: real time      1.1052
    MIXING:  cpu time      0.0237: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     23.0278: real time     23.1949

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.4770436E-04  (-0.6230892E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389710 magnetization 

 Broyden mixing:
  rms(total) = 0.92329E-03    rms(broyden)= 0.92328E-03
  rms(prec ) = 0.15537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5433
 18.5168  7.0556  2.9204  2.3506  2.3506  1.6540  1.6540  1.7765  1.4289  1.0882
  0.9593  0.9593  0.9079  0.9079  0.7770  0.7770  0.8235  0.7073  0.7073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214663.17070413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70316578
  PAW double counting   =     14450.69375658   -14484.05608325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1787.51333603
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89359561 eV

  energy without entropy =     -319.89359561  energy(sigma->0) =     -319.89359561


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




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


    POTLOK:  cpu time      0.4885: real time      0.4918
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     20.7037: real time     20.8669
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0937: real time      1.1015
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     22.3159: real time     22.4903

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1200948E-04  (-0.5260456E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389417 magnetization 

 Broyden mixing:
  rms(total) = 0.70731E-03    rms(broyden)= 0.70730E-03
  rms(prec ) = 0.13364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6090
 19.8484  7.3354  2.8555  2.4612  2.4612  2.2076  1.8540  1.8540  1.4043  1.1337
  1.0488  1.0488  0.9284  0.9284  0.8377  0.8377  0.8049  0.8049  0.7629  0.7629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214665.11328576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70148386
  PAW double counting   =     14451.75202279   -14485.11364468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1785.56978926
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89360762 eV

  energy without entropy =     -319.89360762  energy(sigma->0) =     -319.89360762


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




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


    POTLOK:  cpu time      0.4902: real time      0.4931
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     24.7592: real time     24.9436
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0952: real time      1.1030
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     26.3738: real time     26.5691

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.2228654E-04  (-0.2112709E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389739 magnetization 

 Broyden mixing:
  rms(total) = 0.84091E-03    rms(broyden)= 0.84091E-03
  rms(prec ) = 0.12779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8668
 23.4838  9.2772  3.9436  2.6371  2.3849  2.3849  1.6836  1.6836  1.4503  1.4503
  0.8031  0.8031  1.0456  1.0456  0.9473  0.9473  0.8067  0.8067  0.9013  0.9013
  0.8157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214668.39785580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70067813
  PAW double counting   =     14452.60882189   -14485.96985991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1782.28501965
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89362990 eV

  energy without entropy =     -319.89362990  energy(sigma->0) =     -319.89362990


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




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


    POTLOK:  cpu time      0.4900: real time      0.4949
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.5211: real time     20.6813
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      1.0915: real time      1.0996
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     22.1317: real time     22.3049

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1741661E-04  (-0.5353254E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389943 magnetization 

 Broyden mixing:
  rms(total) = 0.87527E-03    rms(broyden)= 0.87526E-03
  rms(prec ) = 0.12160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8237
 24.1638  9.3586  4.1735  2.7485  2.5859  2.2839  1.6645  1.6645  1.5919  1.4673
  0.7868  0.7868  1.1235  1.1235  0.9451  0.9451  0.8410  0.8410  0.8887  0.8102
  0.8102  0.5165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214670.58945743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70167604
  PAW double counting   =     14452.19656192   -14485.55749305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1780.09450540
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89361249 eV

  energy without entropy =     -319.89361249  energy(sigma->0) =     -319.89361249


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




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


    POTLOK:  cpu time      0.4869: real time      0.4898
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     20.9143: real time     21.0662
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0954: real time      1.1029
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     22.5257: real time     22.6882

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.6300615E-05  (-0.5955671E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389482 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E-02    rms(broyden)= 0.10399E-02
  rms(prec ) = 0.12808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8450
 24.9478  9.8267  4.6601  2.7864  2.3808  2.3808  1.9574  1.6853  1.6853  1.4536
  1.1577  1.1577  0.9503  0.9503  0.8070  0.8070  0.8638  0.8638  0.7950  0.8907
  0.8907  0.7688  0.7688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214672.20950418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70280927
  PAW double counting   =     14452.62884118   -14485.98971239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1778.47564549
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89360618 eV

  energy without entropy =     -319.89360618  energy(sigma->0) =     -319.89360618


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




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


    POTLOK:  cpu time      0.4896: real time      0.4931
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     24.2132: real time     24.4207
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0931: real time      1.1010
    MIXING:  cpu time      0.0263: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     25.8256: real time     26.0447

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.2638466E-04  (-0.2870772E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7390071 magnetization 

 Broyden mixing:
  rms(total) = 0.85716E-03    rms(broyden)= 0.85715E-03
  rms(prec ) = 0.10632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1216
 28.7143 11.6385  6.0954  2.8706  2.7129  2.7129  2.2802  1.7627  1.7627  1.4170
  1.4170  0.7724  0.7724  0.9477  0.9477  1.0895  0.9947  0.9947  0.9180  0.9180
  0.8259  0.8259  0.7635  0.7635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214674.61483972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70415308
  PAW double counting   =     14451.88885495   -14485.25004383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1776.07130972
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89357980 eV

  energy without entropy =     -319.89357980  energy(sigma->0) =     -319.89357980


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




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


    POTLOK:  cpu time      0.4884: real time      0.4917
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     21.5112: real time     21.6787
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0950: real time      1.1028
    MIXING:  cpu time      0.0278: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     23.1259: real time     23.3048

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2169614E-04  (-0.3607365E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389559 magnetization 

 Broyden mixing:
  rms(total) = 0.94614E-03    rms(broyden)= 0.94614E-03
  rms(prec ) = 0.10886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1075
 30.3110 11.8979  6.1467  3.0299  2.5849  2.5849  2.2665  1.9328  1.7133  1.7133
  1.4506  0.7775  0.7775  1.1187  0.9502  0.9502  0.9838  0.9838  0.8961  0.8961
  0.8187  0.8187  0.7085  0.7085  0.6674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214676.45523721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70577306
  PAW double counting   =     14451.55390493   -14484.91553556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1774.23206876
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89355810 eV

  energy without entropy =     -319.89355810  energy(sigma->0) =     -319.89355810


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




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


    POTLOK:  cpu time      0.4894: real time      0.4922
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.1219: real time     20.2720
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.0927: real time      1.1004
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     21.7376: real time     21.8984

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1292785E-04  (-0.9028464E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7388950 magnetization 

 Broyden mixing:
  rms(total) = 0.10683E-02    rms(broyden)= 0.10683E-02
  rms(prec ) = 0.11803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9971
 30.3076 11.9743  6.1534  3.0877  2.5260  2.5260  2.2907  1.9296  1.7061  1.7061
  1.4482  0.7766  0.7766  1.1273  0.9879  0.9879  0.9205  0.9205  0.8808  0.8808
  0.8299  0.8299  0.7120  0.7165  0.7165  0.2058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214677.05045594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70511666
  PAW double counting   =     14451.74931303   -14485.11076956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1773.63638066
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89357103 eV

  energy without entropy =     -319.89357103  energy(sigma->0) =     -319.89357103


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




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


    POTLOK:  cpu time      0.4896: real time      0.4923
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.7595: real time     20.9221
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0895: real time      1.0986
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     22.3712: real time     22.5458

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.6309283E-05  (-0.1411720E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389148 magnetization 

 Broyden mixing:
  rms(total) = 0.10483E-02    rms(broyden)= 0.10483E-02
  rms(prec ) = 0.11604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9165
 30.4598 12.1211  6.1391  3.0612  2.5983  2.5983  2.2282  1.9983  1.7088  1.7088
  1.4330  1.1392  0.7763  0.7763  0.9924  0.9924  0.8813  0.8813  0.8816  0.8816
  0.8371  0.8371  0.7373  0.7536  0.7536  0.2853  0.2853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214677.12119254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70506069
  PAW double counting   =     14451.65734316   -14485.01878244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1773.56561164
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89357734 eV

  energy without entropy =     -319.89357734  energy(sigma->0) =     -319.89357734


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




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


    POTLOK:  cpu time      0.4837: real time      0.4872
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     15.8958: real time     16.0217
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.0896: real time      1.0971
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     17.5028: real time     17.6399

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1101344E-04  (-0.8502319E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389182 magnetization 

 Broyden mixing:
  rms(total) = 0.87742E-03    rms(broyden)= 0.87742E-03
  rms(prec ) = 0.99700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2176
 34.7933 14.1730  7.4448  3.5365  2.9049  2.5661  2.5661  2.3442  1.6498  1.6498
  1.5058  1.5058  0.7768  0.7768  0.9673  0.9673  1.0171  1.0171  1.0066  0.8964
  0.8964  0.9438  0.8064  0.8064  0.7770  0.7770  0.5104  0.5104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214677.51291677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70482310
  PAW double counting   =     14451.29071426   -14484.65200758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1773.17380680
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89358835 eV

  energy without entropy =     -319.89358835  energy(sigma->0) =     -319.89358835


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




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


    POTLOK:  cpu time      0.4843: real time      0.4871
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     21.8774: real time     22.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0961: real time      1.1042
    MIXING:  cpu time      0.0308: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     23.4919: real time     23.6828

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.7209746E-07  (-0.2110162E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389437 magnetization 

 Broyden mixing:
  rms(total) = 0.82742E-03    rms(broyden)= 0.82741E-03
  rms(prec ) = 0.91661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1439
 35.0449 14.4555  7.4808  3.6759  2.8978  2.5492  2.5492  2.3255  1.6656  1.6656
  1.5621  1.5621  0.7757  0.7757  1.0501  1.0501  0.9131  0.9131  1.0421  0.9015
  0.9015  0.9132  0.8539  0.7716  0.7716  0.7674  0.4741  0.4741  0.3907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214679.01383418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70285811
  PAW double counting   =     14451.15027753   -14484.51091928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1771.67157590
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89358828 eV

  energy without entropy =     -319.89358828  energy(sigma->0) =     -319.89358828


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




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


    POTLOK:  cpu time      0.4833: real time      0.4867
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.5209: real time     20.6708
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      1.0911: real time      1.0988
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     22.1327: real time     22.2939

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.8609451E-05  (-0.2916177E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389978 magnetization 

 Broyden mixing:
  rms(total) = 0.10635E-02    rms(broyden)= 0.10635E-02
  rms(prec ) = 0.11323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0507
 35.1358 14.4515  7.4478  3.6933  2.9363  2.5075  2.5075  2.3389  1.6609  1.6609
  1.5727  1.5727  0.1659  0.7756  0.7756  1.0589  1.0589  0.9159  0.9159  1.0175
  0.9049  0.9049  0.9297  0.8466  0.7707  0.7707  0.7676  0.4773  0.4773  0.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214679.16538831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70338019
  PAW double counting   =     14451.18839111   -14484.54927128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1771.52031404
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89359689 eV

  energy without entropy =     -319.89359689  energy(sigma->0) =     -319.89359689


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




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


    POTLOK:  cpu time      0.4802: real time      0.4833
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.9660: real time     20.1431
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     20.4498: real time     20.6302

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.3734694E-06  (-0.3955202E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7389978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.26643693
  Ewald energy   TEWEN  =    208718.14291758
  -Hartree energ DENC   =   -214679.15530268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.70348248
  PAW double counting   =     14451.24304364   -14484.60394227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1771.53048388
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.89359727 eV

  energy without entropy =     -319.89359727  energy(sigma->0) =     -319.89359727


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.3341       2 -58.3553       3 -58.3543       4 -58.3556       5 -58.3562
       6 -58.3562       7 -58.3556       8 -58.3556       9 -58.3556      10 -58.3559
      11 -58.3530      12 -58.3559      13 -58.3530      14 -58.3553      15 -58.3543
      16 -58.3341      17 -42.0258      18 -42.0670      19 -42.0262      20 -42.0268
      21 -42.0250      22 -42.0670      23 -42.0258      24 -42.0268      25 -42.0262
      26 -42.0250      27 -42.0259      28 -42.0259      29 -42.0259      30 -42.0261
      31 -42.0261      32 -42.0259      33 -71.9459      34 -71.9445      35 -71.9465
      36 -71.9465      37 -71.9460      38 -71.9465      39 -71.9428      40 -71.9460
      41 -71.9461      42 -71.9465      43 -71.9459      44 -71.9445      45 -71.9428
      46 -71.9531      47 -71.9461      48 -71.9531
 
 
 
 E-fermi :  -6.3557     XC(G=0):  -3.8849     alpha+bet : -2.6606

 Fermi energy:        -6.3556634994

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2594      2.00000
      2     -21.2517      2.00000
      3     -21.2397      2.00000
      4     -21.2237      2.00000
      5     -21.2046      2.00000
      6     -21.1827      2.00000
      7     -21.1592      2.00000
      8     -21.1347      2.00000
      9     -21.1104      2.00000
     10     -21.0870      2.00000
     11     -21.0654      2.00000
     12     -21.0463      2.00000
     13     -21.0299      2.00000
     14     -21.0171      2.00000
     15     -21.0081      2.00000
     16     -21.0031      2.00000
     17     -12.2737      2.00000
     18     -12.2737      2.00000
     19     -12.2695      2.00000
     20     -12.2691      2.00000
     21     -12.2687      2.00000
     22     -12.2679      2.00000
     23     -12.2656      2.00000
     24     -12.2617      2.00000
     25     -12.2564      2.00000
     26     -12.2498      2.00000
     27     -12.2425      2.00000
     28     -12.2351      2.00000
     29     -12.2280      2.00000
     30     -12.2221      2.00000
     31     -12.2173      2.00000
     32     -12.2147      2.00000
     33      -8.4005      2.00000
     34      -8.4001      2.00000
     35      -8.3815      2.00000
     36      -8.3802      2.00000
     37      -8.3539      2.00000
     38      -8.3506      2.00000
     39      -8.3226      2.00000
     40      -8.3187      2.00000
     41      -8.2949      2.00000
     42      -8.2598      2.00000
     43      -8.2188      2.00000
     44      -8.1770      2.00000
     45      -8.1371      2.00000
     46      -8.1027      2.00000
     47      -8.0761      2.00000
     48      -8.0596      2.00000
     49      -7.7329      2.00000
     50      -7.6770      2.00000
     51      -7.5966      2.00000
     52      -7.5000      2.00000
     53      -7.3941      2.00000
     54      -7.3194      2.00000
     55      -7.2994      2.00000
     56      -7.2829      2.00000
     57      -7.2675      2.00000
     58      -7.2241      2.00000
     59      -7.1710      2.00000
     60      -7.1701      2.00000
     61      -7.1095      2.00000
     62      -7.0585      2.00000
     63      -7.0418      2.00000
     64      -6.9701      2.00000
     65      -6.9507      2.00000
     66      -6.8968      2.00000
     67      -6.8487      2.00000
     68      -6.8246      2.00000
     69      -6.7559      2.00000
     70      -6.7549      2.00000
     71      -6.6932      2.00000
     72      -6.6711      2.00000
     73      -6.6385      2.00000
     74      -6.5991      2.00000
     75      -6.5942      2.00000
     76      -6.5614      2.00000
     77      -6.5417      2.00000
     78      -6.5413      2.00000
     79      -6.4986      2.00000
     80      -6.4728      2.00000
     81       0.8459      0.00000
     82       0.8721      0.00000
     83       0.9158      0.00000
     84       0.9782      0.00000
     85       1.0591      0.00000
     86       1.1585      0.00000
     87       1.2747      0.00000
     88       1.3470      0.00000
     89       1.3711      0.00000
     90       1.4049      0.00000
     91       1.4101      0.00000
     92       1.4636      0.00000
     93       1.5296      0.00000
     94       1.5438      0.00000
     95       1.6071      0.00000
     96       1.6785      0.00000
     97       1.6937      0.00000
     98       1.7795      0.00000
     99       1.7868      0.00000
    100       1.8446      0.00000
    101       1.8626      0.00000
    102       1.8837      0.00000
    103       1.9413      0.00000
    104       1.9811      0.00000
    105       2.0781      0.00000
    106       2.0868      0.00000
    107       2.1673      0.00000
    108       2.1796      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2263      2.00000
      2     -21.2198      2.00000
      3     -21.2098      2.00000
      4     -21.1964      2.00000
      5     -21.1807      2.00000
      6     -21.1626      2.00000
      7     -21.1432      2.00000
      8     -21.1232      2.00000
      9     -21.1034      2.00000
     10     -21.0845      2.00000
     11     -21.0671      2.00000
     12     -21.0519      2.00000
     13     -21.0389      2.00000
     14     -21.0290      2.00000
     15     -21.0220      2.00000
     16     -21.0183      2.00000
     17     -12.2542      2.00000
     18     -12.2541      2.00000
     19     -12.2526      2.00000
     20     -12.2504      2.00000
     21     -12.2477      2.00000
     22     -12.2438      2.00000
     23     -12.2393      2.00000
     24     -12.2341      2.00000
     25     -12.2285      2.00000
     26     -12.2229      2.00000
     27     -12.2175      2.00000
     28     -12.2129      2.00000
     29     -12.2089      2.00000
     30     -12.2061      2.00000
     31     -12.2040      2.00000
     32     -12.2031      2.00000
     33      -8.3289      2.00000
     34      -8.3286      2.00000
     35      -8.3204      2.00000
     36      -8.3202      2.00000
     37      -8.3133      2.00000
     38      -8.3124      2.00000
     39      -8.3073      2.00000
     40      -8.2916      2.00000
     41      -8.2699      2.00000
     42      -8.2442      2.00000
     43      -8.2164      2.00000
     44      -8.1885      2.00000
     45      -8.1619      2.00000
     46      -8.1391      2.00000
     47      -8.1214      2.00000
     48      -8.1107      2.00000
     49      -7.7086      2.00000
     50      -7.7061      2.00000
     51      -7.6773      2.00000
     52      -7.6674      2.00000
     53      -7.6386      2.00000
     54      -7.6042      2.00000
     55      -7.5453      2.00000
     56      -7.4833      2.00000
     57      -7.4139      2.00000
     58      -7.3513      2.00000
     59      -7.2958      2.00000
     60      -7.2722      2.00000
     61      -7.1947      2.00000
     62      -7.1743      2.00000
     63      -7.0869      2.00000
     64      -7.0708      2.00000
     65      -6.9793      2.00000
     66      -6.9680      2.00000
     67      -6.8762      2.00000
     68      -6.8707      2.00000
     69      -6.7837      2.00000
     70      -6.7807      2.00000
     71      -6.7176      2.00000
     72      -6.6934      2.00000
     73      -6.6306      2.00000
     74      -6.5872      2.00000
     75      -6.5551      2.00000
     76      -6.5470      2.00000
     77      -6.5155      2.00000
     78      -6.5117      2.00000
     79      -6.4906      2.00000
     80      -6.4895      2.00000
     81       0.8555      0.00000
     82       0.8559      0.00000
     83       0.8883      0.00000
     84       0.8910      0.00000
     85       0.9371      0.00000
     86       0.9451      0.00000
     87       0.9864      0.00000
     88       1.0350      0.00000
     89       1.1131      0.00000
     90       1.1971      0.00000
     91       1.2815      0.00000
     92       1.2924      0.00000
     93       1.3913      0.00000
     94       1.4096      0.00000
     95       1.5204      0.00000
     96       1.5381      0.00000
     97       1.6561      0.00000
     98       1.6716      0.00000
     99       1.7913      0.00000
    100       1.8037      0.00000
    101       1.9194      0.00000
    102       1.9260      0.00000
    103       2.0217      0.00000
    104       2.0347      0.00000
    105       2.1324      0.00000
    106       2.2210      0.00000
    107       2.2535      0.00000
    108       2.2769      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1479      2.00000
      2     -21.1447      2.00000
      3     -21.1401      2.00000
      4     -21.1339      2.00000
      5     -21.1270      2.00000
      6     -21.1192      2.00000
      7     -21.1111      2.00000
      8     -21.1029      2.00000
      9     -21.0951      2.00000
     10     -21.0879      2.00000
     11     -21.0815      2.00000
     12     -21.0764      2.00000
     13     -21.0721      2.00000
     14     -21.0692      2.00000
     15     -21.0656      2.00000
     16     -21.0656      2.00000
     17     -12.2186      2.00000
     18     -12.2179      2.00000
     19     -12.2152      2.00000
     20     -12.2106      2.00000
     21     -12.2050      2.00000
     22     -12.1986      2.00000
     23     -12.1942      2.00000
     24     -12.1930      2.00000
     25     -12.1906      2.00000
     26     -12.1885      2.00000
     27     -12.1858      2.00000
     28     -12.1844      2.00000
     29     -12.1813      2.00000
     30     -12.1808      2.00000
     31     -12.1787      2.00000
     32     -12.1786      2.00000
     33      -8.3065      2.00000
     34      -8.2932      2.00000
     35      -8.2724      2.00000
     36      -8.2447      2.00000
     37      -8.2329      2.00000
     38      -8.2326      2.00000
     39      -8.2306      2.00000
     40      -8.2305      2.00000
     41      -8.2278      2.00000
     42      -8.2207      2.00000
     43      -8.2135      2.00000
     44      -8.2083      2.00000
     45      -8.1915      2.00000
     46      -8.1872      2.00000
     47      -8.1607      2.00000
     48      -8.1576      2.00000
     49      -7.9502      2.00000
     50      -7.9447      2.00000
     51      -7.8942      2.00000
     52      -7.8803      2.00000
     53      -7.8129      2.00000
     54      -7.7936      2.00000
     55      -7.7121      2.00000
     56      -7.6908      2.00000
     57      -7.5965      2.00000
     58      -7.5760      2.00000
     59      -7.4695      2.00000
     60      -7.4523      2.00000
     61      -7.3319      2.00000
     62      -7.3267      2.00000
     63      -7.2055      2.00000
     64      -7.1921      2.00000
     65      -7.0762      2.00000
     66      -7.0703      2.00000
     67      -6.9605      2.00000
     68      -6.8964      2.00000
     69      -6.8222      2.00000
     70      -6.8038      2.00000
     71      -6.7213      2.00000
     72      -6.7092      2.00000
     73      -6.6349      2.00000
     74      -6.6273      2.00000
     75      -6.5664      2.00000
     76      -6.5621      2.00000
     77      -6.5168      2.00000
     78      -6.5148      2.00000
     79      -6.4871      2.00000
     80      -6.4866      2.00000
     81       0.5902      0.00000
     82       0.5904      0.00000
     83       0.6347      0.00000
     84       0.6354      0.00000
     85       0.7063      0.00000
     86       0.7081      0.00000
     87       0.8029      0.00000
     88       0.8063      0.00000
     89       0.9196      0.00000
     90       0.9257      0.00000
     91       1.0500      0.00000
     92       1.0623      0.00000
     93       1.1714      0.00000
     94       1.2187      0.00000
     95       1.3404      0.00000
     96       1.4191      0.00000
     97       1.4800      0.00000
     98       1.5729      0.00000
     99       1.7013      0.00000
    100       1.8214      0.00000
    101       1.9386      0.00000
    102       1.9489      0.00000
    103       2.0625      0.00000
    104       2.0679      0.00000
    105       2.1813      0.00000
    106       2.1882      0.00000
    107       2.2831      0.00000
    108       2.2883      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.2179      2.00000
      2     -21.2113      2.00000
      3     -21.2011      2.00000
      4     -21.1876      2.00000
      5     -21.1716      2.00000
      6     -21.1533      2.00000
      7     -21.1337      2.00000
      8     -21.1136      2.00000
      9     -21.0937      2.00000
     10     -21.0747      2.00000
     11     -21.0572      2.00000
     12     -21.0421      2.00000
     13     -21.0291      2.00000
     14     -21.0192      2.00000
     15     -21.0123      2.00000
     16     -21.0087      2.00000
     17     -12.5281      2.00000
     18     -12.5281      2.00000
     19     -12.5233      2.00000
     20     -12.5230      2.00000
     21     -12.5208      2.00000
     22     -12.5196      2.00000
     23     -12.5177      2.00000
     24     -12.5160      2.00000
     25     -12.5139      2.00000
     26     -12.5129      2.00000
     27     -12.5115      2.00000
     28     -12.5090      2.00000
     29     -12.5034      2.00000
     30     -12.4985      2.00000
     31     -12.4943      2.00000
     32     -12.4920      2.00000
     33      -7.9729      2.00000
     34      -7.9729      2.00000
     35      -7.9530      2.00000
     36      -7.9529      2.00000
     37      -7.9222      2.00000
     38      -7.9220      2.00000
     39      -7.8835      2.00000
     40      -7.8820      2.00000
     41      -7.8455      2.00000
     42      -7.8381      2.00000
     43      -7.8046      2.00000
     44      -7.7718      2.00000
     45      -7.7359      2.00000
     46      -7.7043      2.00000
     47      -7.6786      2.00000
     48      -7.6626      2.00000
     49      -7.5887      2.00000
     50      -7.5235      2.00000
     51      -7.4422      2.00000
     52      -7.3526      2.00000
     53      -7.2590      2.00000
     54      -7.2197      2.00000
     55      -7.2024      2.00000
     56      -7.1749      2.00000
     57      -7.1643      2.00000
     58      -7.1375      2.00000
     59      -7.0922      2.00000
     60      -7.0711      2.00000
     61      -7.0400      2.00000
     62      -6.9830      2.00000
     63      -6.9816      2.00000
     64      -6.9232      2.00000
     65      -6.8975      2.00000
     66      -6.8627      2.00000
     67      -6.8206      2.00000
     68      -6.8038      2.00000
     69      -6.7523      2.00000
     70      -6.7484      2.00000
     71      -6.6985      2.00000
     72      -6.6937      2.00000
     73      -6.6554      2.00000
     74      -6.6452      2.00000
     75      -6.6209      2.00000
     76      -6.6077      2.00000
     77      -6.5956      2.00000
     78      -6.5811      2.00000
     79      -6.5806      2.00000
     80      -6.5655      2.00000
     81       0.6978      0.00000
     82       0.6982      0.00000
     83       0.7183      0.00000
     84       0.7229      0.00000
     85       0.7280      0.00000
     86       0.7609      0.00000
     87       0.8225      0.00000
     88       0.9100      0.00000
     89       1.0224      0.00000
     90       1.1569      0.00000
     91       1.1946      0.00000
     92       1.2096      0.00000
     93       1.2343      0.00000
     94       1.2692      0.00000
     95       1.3092      0.00000
     96       1.3138      0.00000
     97       1.3684      0.00000
     98       1.4320      0.00000
     99       1.4725      0.00000
    100       1.5032      0.00000
    101       1.5802      0.00000
    102       1.6383      0.00000
    103       1.6603      0.00000
    104       1.7403      0.00000
    105       1.7953      0.00000
    106       1.8221      0.00000
    107       1.8904      0.00000
    108       1.9261      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.1891      2.00000
      2     -21.1835      2.00000
      3     -21.1751      2.00000
      4     -21.1637      2.00000
      5     -21.1506      2.00000
      6     -21.1354      2.00000
      7     -21.1193      2.00000
      8     -21.1028      2.00000
      9     -21.0866      2.00000
     10     -21.0712      2.00000
     11     -21.0571      2.00000
     12     -21.0451      2.00000
     13     -21.0348      2.00000
     14     -21.0271      2.00000
     15     -21.0218      2.00000
     16     -21.0193      2.00000
     17     -12.5052      2.00000
     18     -12.5052      2.00000
     19     -12.4988      2.00000
     20     -12.4983      2.00000
     21     -12.4979      2.00000
     22     -12.4971      2.00000
     23     -12.4958      2.00000
     24     -12.4940      2.00000
     25     -12.4918      2.00000
     26     -12.4892      2.00000
     27     -12.4865      2.00000
     28     -12.4841      2.00000
     29     -12.4818      2.00000
     30     -12.4803      2.00000
     31     -12.4790      2.00000
     32     -12.4785      2.00000
     33      -7.9154      2.00000
     34      -7.9154      2.00000
     35      -7.9000      2.00000
     36      -7.8998      2.00000
     37      -7.8788      2.00000
     38      -7.8783      2.00000
     39      -7.8603      2.00000
     40      -7.8571      2.00000
     41      -7.8513      2.00000
     42      -7.8328      2.00000
     43      -7.8105      2.00000
     44      -7.7872      2.00000
     45      -7.7636      2.00000
     46      -7.7420      2.00000
     47      -7.7245      2.00000
     48      -7.7135      2.00000
     49      -7.5639      2.00000
     50      -7.5622      2.00000
     51      -7.5329      2.00000
     52      -7.5285      2.00000
     53      -7.4942      2.00000
     54      -7.4493      2.00000
     55      -7.3964      2.00000
     56      -7.3452      2.00000
     57      -7.2888      2.00000
     58      -7.2381      2.00000
     59      -7.1952      2.00000
     60      -7.1693      2.00000
     61      -7.1104      2.00000
     62      -7.0873      2.00000
     63      -7.0223      2.00000
     64      -7.0030      2.00000
     65      -6.9361      2.00000
     66      -6.9212      2.00000
     67      -6.8553      2.00000
     68      -6.8455      2.00000
     69      -6.7825      2.00000
     70      -6.7789      2.00000
     71      -6.7279      2.00000
     72      -6.7186      2.00000
     73      -6.6724      2.00000
     74      -6.6444      2.00000
     75      -6.6228      2.00000
     76      -6.6156      2.00000
     77      -6.5946      2.00000
     78      -6.5914      2.00000
     79      -6.5776      2.00000
     80      -6.5767      2.00000
     81       0.6963      0.00000
     82       0.6973      0.00000
     83       0.7164      0.00000
     84       0.7188      0.00000
     85       0.7502      0.00000
     86       0.7508      0.00000
     87       0.7873      0.00000
     88       0.7968      0.00000
     89       0.8215      0.00000
     90       0.8778      0.00000
     91       0.9544      0.00000
     92       0.9592      0.00000
     93       1.0253      0.00000
     94       1.0422      0.00000
     95       1.1164      0.00000
     96       1.1377      0.00000
     97       1.2237      0.00000
     98       1.2411      0.00000
     99       1.3383      0.00000
    100       1.3496      0.00000
    101       1.4518      0.00000
    102       1.4566      0.00000
    103       1.5437      0.00000
    104       1.5564      0.00000
    105       1.6410      0.00000
    106       1.7231      0.00000
    107       1.8008      0.00000
    108       1.8614      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.1222      2.00000
      2     -21.1194      2.00000
      3     -21.1155      2.00000
      4     -21.1102      2.00000
      5     -21.1044      2.00000
      6     -21.0979      2.00000
      7     -21.0911      2.00000
      8     -21.0843      2.00000
      9     -21.0779      2.00000
     10     -21.0721      2.00000
     11     -21.0669      2.00000
     12     -21.0630      2.00000
     13     -21.0597      2.00000
     14     -21.0578      2.00000
     15     -21.0525      2.00000
     16     -21.0525      2.00000
     17     -12.4737      2.00000
     18     -12.4730      2.00000
     19     -12.4707      2.00000
     20     -12.4666      2.00000
     21     -12.4620      2.00000
     22     -12.4619      2.00000
     23     -12.4582      2.00000
     24     -12.4567      2.00000
     25     -12.4530      2.00000
     26     -12.4512      2.00000
     27     -12.4478      2.00000
     28     -12.4464      2.00000
     29     -12.4431      2.00000
     30     -12.4423      2.00000
     31     -12.4404      2.00000
     32     -12.4401      2.00000
     33      -7.8885      2.00000
     34      -7.8783      2.00000
     35      -7.8718      2.00000
     36      -7.8717      2.00000
     37      -7.8628      2.00000
     38      -7.8608      2.00000
     39      -7.8589      2.00000
     40      -7.8471      2.00000
     41      -7.8458      2.00000
     42      -7.8409      2.00000
     43      -7.8354      2.00000
     44      -7.8327      2.00000
     45      -7.8267      2.00000
     46      -7.8202      2.00000
     47      -7.7683      2.00000
     48      -7.7625      2.00000
     49      -7.7206      2.00000
     50      -7.7206      2.00000
     51      -7.6744      2.00000
     52      -7.6605      2.00000
     53      -7.6138      2.00000
     54      -7.5871      2.00000
     55      -7.5376      2.00000
     56      -7.5048      2.00000
     57      -7.4462      2.00000
     58      -7.4143      2.00000
     59      -7.3431      2.00000
     60      -7.3168      2.00000
     61      -7.2256      2.00000
     62      -7.2222      2.00000
     63      -7.1318      2.00000
     64      -7.1079      2.00000
     65      -7.0236      2.00000
     66      -7.0160      2.00000
     67      -6.9360      2.00000
     68      -6.8865      2.00000
     69      -6.8324      2.00000
     70      -6.8164      2.00000
     71      -6.7589      2.00000
     72      -6.7481      2.00000
     73      -6.6982      2.00000
     74      -6.6913      2.00000
     75      -6.6518      2.00000
     76      -6.6480      2.00000
     77      -6.6193      2.00000
     78      -6.6176      2.00000
     79      -6.6005      2.00000
     80      -6.6000      2.00000
     81       0.4503      0.00000
     82       0.4509      0.00000
     83       0.4705      0.00000
     84       0.4732      0.00000
     85       0.5031      0.00000
     86       0.5092      0.00000
     87       0.5474      0.00000
     88       0.5581      0.00000
     89       0.6006      0.00000
     90       0.6165      0.00000
     91       0.6584      0.00000
     92       0.6734      0.00000
     93       0.7143      0.00000
     94       0.7801      0.00000
     95       0.8482      0.00000
     96       0.9029      0.00000
     97       1.0982      0.00000
     98       1.1536      0.00000
     99       1.2336      0.00000
    100       1.3277      0.00000
    101       1.4259      0.00000
    102       1.4947      0.00000
    103       1.5424      0.00000
    104       1.5636      0.00000
    105       1.6446      0.00000
    106       1.6535      0.00000
    107       1.7369      0.00000
    108       1.7395      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.1244      2.00000
      2     -21.1210      2.00000
      3     -21.1161      2.00000
      4     -21.1096      2.00000
      5     -21.1023      2.00000
      6     -21.0941      2.00000
      7     -21.0856      2.00000
      8     -21.0772      2.00000
      9     -21.0693      2.00000
     10     -21.0621      2.00000
     11     -21.0558      2.00000
     12     -21.0509      2.00000
     13     -21.0469      2.00000
     14     -21.0444      2.00000
     15     -21.0401      2.00000
     16     -21.0401      2.00000
     17     -12.8821      2.00000
     18     -12.8819      2.00000
     19     -12.8800      2.00000
     20     -12.8794      2.00000
     21     -12.8763      2.00000
     22     -12.8752      2.00000
     23     -12.8717      2.00000
     24     -12.8701      2.00000
     25     -12.8662      2.00000
     26     -12.8643      2.00000
     27     -12.8613      2.00000
     28     -12.8591      2.00000
     29     -12.8571      2.00000
     30     -12.8549      2.00000
     31     -12.8545      2.00000
     32     -12.8522      2.00000
     33      -7.3568      2.00000
     34      -7.3566      2.00000
     35      -7.3435      2.00000
     36      -7.3428      2.00000
     37      -7.3230      2.00000
     38      -7.3212      2.00000
     39      -7.2972      2.00000
     40      -7.2927      2.00000
     41      -7.2731      2.00000
     42      -7.2589      2.00000
     43      -7.2256      2.00000
     44      -7.1894      2.00000
     45      -7.1512      2.00000
     46      -7.1175      2.00000
     47      -7.0891      2.00000
     48      -7.0875      2.00000
     49      -7.0599      2.00000
     50      -7.0513      2.00000
     51      -7.0166      2.00000
     52      -6.9760      2.00000
     53      -6.9738      2.00000
     54      -6.9670      2.00000
     55      -6.9530      2.00000
     56      -6.9344      2.00000
     57      -6.9287      2.00000
     58      -6.9127      2.00000
     59      -6.8884      2.00000
     60      -6.8865      2.00000
     61      -6.8630      2.00000
     62      -6.8501      2.00000
     63      -6.8438      2.00000
     64      -6.8377      2.00000
     65      -6.8204      2.00000
     66      -6.8176      2.00000
     67      -6.8136      2.00000
     68      -6.7942      2.00000
     69      -6.7915      2.00000
     70      -6.7908      2.00000
     71      -6.7724      2.00000
     72      -6.7721      2.00000
     73      -6.7706      2.00000
     74      -6.7589      2.00000
     75      -6.7583      2.00000
     76      -6.7561      2.00000
     77      -6.7432      2.00000
     78      -6.7339      2.00000
     79      -6.7278      2.00000
     80      -6.7251      2.00000
     81       0.3176      0.00000
     82       0.3241      0.00000
     83       0.3448      0.00000
     84       0.3660      0.00000
     85       0.4010      0.00000
     86       0.4414      0.00000
     87       0.4798      0.00000
     88       0.5470      0.00000
     89       0.5700      0.00000
     90       0.6559      0.00000
     91       0.6774      0.00000
     92       0.7195      0.00000
     93       0.8229      0.00000
     94       0.9707      0.00000
     95       1.0585      0.00000
     96       1.0587      0.00000
     97       1.0649      0.00000
     98       1.0659      0.00000
     99       1.0716      0.00000
    100       1.0726      0.00000
    101       1.0822      0.00000
    102       1.1028      0.00000
    103       1.1031      0.00000
    104       1.1323      0.00000
    105       1.1685      0.00000
    106       1.1971      0.00000
    107       1.2212      0.00000
    108       1.2590      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.1074      2.00000
      2     -21.1046      2.00000
      3     -21.1004      2.00000
      4     -21.0949      2.00000
      5     -21.0889      2.00000
      6     -21.0821      2.00000
      7     -21.0752      2.00000
      8     -21.0683      2.00000
      9     -21.0619      2.00000
     10     -21.0561      2.00000
     11     -21.0510      2.00000
     12     -21.0472      2.00000
     13     -21.0441      2.00000
     14     -21.0424      2.00000
     15     -21.0365      2.00000
     16     -21.0365      2.00000
     17     -12.8545      2.00000
     18     -12.8545      2.00000
     19     -12.8477      2.00000
     20     -12.8477      2.00000
     21     -12.8465      2.00000
     22     -12.8465      2.00000
     23     -12.8453      2.00000
     24     -12.8453      2.00000
     25     -12.8437      2.00000
     26     -12.8436      2.00000
     27     -12.8424      2.00000
     28     -12.8423      2.00000
     29     -12.8414      2.00000
     30     -12.8414      2.00000
     31     -12.8406      2.00000
     32     -12.8404      2.00000
     33      -7.3450      2.00000
     34      -7.3449      2.00000
     35      -7.3296      2.00000
     36      -7.3292      2.00000
     37      -7.3057      2.00000
     38      -7.3051      2.00000
     39      -7.2752      2.00000
     40      -7.2746      2.00000
     41      -7.2418      2.00000
     42      -7.2415      2.00000
     43      -7.2122      2.00000
     44      -7.2092      2.00000
     45      -7.1983      2.00000
     46      -7.1873      2.00000
     47      -7.1797      2.00000
     48      -7.1712      2.00000
     49      -7.1551      2.00000
     50      -7.1493      2.00000
     51      -7.1372      2.00000
     52      -7.1228      2.00000
     53      -7.0924      2.00000
     54      -7.0613      2.00000
     55      -7.0387      2.00000
     56      -7.0263      2.00000
     57      -7.0052      2.00000
     58      -6.9716      2.00000
     59      -6.9407      2.00000
     60      -6.9351      2.00000
     61      -6.9092      2.00000
     62      -6.9007      2.00000
     63      -6.8757      2.00000
     64      -6.8730      2.00000
     65      -6.8599      2.00000
     66      -6.8576      2.00000
     67      -6.8565      2.00000
     68      -6.8460      2.00000
     69      -6.8258      2.00000
     70      -6.8183      2.00000
     71      -6.8120      2.00000
     72      -6.8020      2.00000
     73      -6.8011      2.00000
     74      -6.7974      2.00000
     75      -6.7924      2.00000
     76      -6.7923      2.00000
     77      -6.7894      2.00000
     78      -6.7871      2.00000
     79      -6.7824      2.00000
     80      -6.7767      2.00000
     81       0.4671      0.00000
     82       0.4685      0.00000
     83       0.4811      0.00000
     84       0.4875      0.00000
     85       0.5049      0.00000
     86       0.5201      0.00000
     87       0.5369      0.00000
     88       0.5613      0.00000
     89       0.5762      0.00000
     90       0.5961      0.00000
     91       0.6172      0.00000
     92       0.6198      0.00000
     93       0.6405      0.00000
     94       0.6595      0.00000
     95       0.7013      0.00000
     96       0.7089      0.00000
     97       0.7152      0.00000
     98       0.7245      0.00000
     99       0.7593      0.00000
    100       0.7610      0.00000
    101       0.8109      0.00000
    102       0.8116      0.00000
    103       0.8506      0.00000
    104       0.8739      0.00000
    105       0.9243      0.00000
    106       0.9775      0.00000
    107       1.0343      0.00000
    108       1.0782      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.0721      2.00000
      2     -21.0705      2.00000
      3     -21.0684      2.00000
      4     -21.0656      2.00000
      5     -21.0628      2.00000
      6     -21.0598      2.00000
      7     -21.0568      2.00000
      8     -21.0541      2.00000
      9     -21.0518      2.00000
     10     -21.0500      2.00000
     11     -21.0484      2.00000
     12     -21.0477      2.00000
     13     -21.0470      2.00000
     14     -21.0469      2.00000
     15     -21.0317      2.00000
     16     -21.0317      2.00000
     17     -12.8225      2.00000
     18     -12.8224      2.00000
     19     -12.8202      2.00000
     20     -12.8200      2.00000
     21     -12.8162      2.00000
     22     -12.8159      2.00000
     23     -12.8112      2.00000
     24     -12.8110      2.00000
     25     -12.8054      2.00000
     26     -12.8052      2.00000
     27     -12.8002      2.00000
     28     -12.8000      2.00000
     29     -12.7956      2.00000
     30     -12.7955      2.00000
     31     -12.7930      2.00000
     32     -12.7930      2.00000
     33      -7.4326      2.00000
     34      -7.4323      2.00000
     35      -7.4171      2.00000
     36      -7.4159      2.00000
     37      -7.3951      2.00000
     38      -7.3925      2.00000
     39      -7.3706      2.00000
     40      -7.3670      2.00000
     41      -7.3485      2.00000
     42      -7.3472      2.00000
     43      -7.3379      2.00000
     44      -7.3293      2.00000
     45      -7.3125      2.00000
     46      -7.3008      2.00000
     47      -7.2745      2.00000
     48      -7.2744      2.00000
     49      -7.1283      2.00000
     50      -7.1261      2.00000
     51      -7.1131      2.00000
     52      -7.1055      2.00000
     53      -7.0905      2.00000
     54      -7.0777      2.00000
     55      -7.0643      2.00000
     56      -7.0462      2.00000
     57      -7.0162      2.00000
     58      -7.0064      2.00000
     59      -7.0030      2.00000
     60      -6.9844      2.00000
     61      -6.9634      2.00000
     62      -6.9493      2.00000
     63      -6.9365      2.00000
     64      -6.9301      2.00000
     65      -6.9262      2.00000
     66      -6.9233      2.00000
     67      -6.9182      2.00000
     68      -6.9147      2.00000
     69      -6.9016      2.00000
     70      -6.8989      2.00000
     71      -6.8936      2.00000
     72      -6.8858      2.00000
     73      -6.8803      2.00000
     74      -6.8751      2.00000
     75      -6.8704      2.00000
     76      -6.8666      2.00000
     77      -6.8629      2.00000
     78      -6.8599      2.00000
     79      -6.8553      2.00000
     80      -6.8454      2.00000
     81       0.1198      0.00000
     82       0.1344      0.00000
     83       0.1646      0.00000
     84       0.2013      0.00000
     85       0.2108      0.00000
     86       0.2186      0.00000
     87       0.2459      0.00000
     88       0.2536      0.00000
     89       0.2871      0.00000
     90       0.2966      0.00000
     91       0.3343      0.00000
     92       0.3379      0.00000
     93       0.3748      0.00000
     94       0.3750      0.00000
     95       0.4007      0.00000
     96       0.4012      0.00000
     97       0.7018      0.00000
     98       0.7045      0.00000
     99       0.7158      0.00000
    100       0.7352      0.00000
    101       0.7636      0.00000
    102       0.8014      0.00000
    103       0.8454      0.00000
    104       0.8633      0.00000
    105       0.8928      0.00000
    106       0.8984      0.00000
    107       0.9336      0.00000
    108       0.9439      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.233  13.609  -0.000  -0.005   0.000   0.000   0.018   0.000
 13.609  18.097  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.343   0.000   0.000   8.496  -0.000  -0.000
 -0.005  -0.006   0.000  -4.374  -0.000  -0.000   8.542   0.000
  0.000   0.000   0.000  -0.000  -4.343  -0.000   0.000   8.496
  0.000   0.000   8.496  -0.000  -0.000 -18.754   0.000   0.000
  0.018   0.025  -0.000   8.542   0.000   0.000 -18.820  -0.000
  0.000   0.000  -0.000   0.000   8.496   0.000  -0.000 -18.754
 total augmentation occupancy for first ion, spin component:           1
  8.588  -3.841  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.841   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.0910: real time      1.0984
    FORLOC:  cpu time      0.1324: real time      0.1330
    FORNL :  cpu time      4.1272: real time      4.1557
    STRESS:  cpu time     16.9403: real time     17.0535
    FORCOR:  cpu time      0.5590: real time      0.5618
    FORHAR:  cpu time      0.2468: real time      0.2484
    MIXING:  cpu time      0.0351: real time      0.0353
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -3.15802

 E6    (eV) :    -2.3615
 E8    (eV) :    -0.7965
 % E8        : 25.22
    FORVDW:  cpu time      0.2402: real time      0.2412

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    88.26644    88.26644    88.26644
  Ewald  209440.37319************214385.81551     0.00000    -0.00000    -0.00000
  Hartree212338.78440************213789.63118    -0.00000     0.00000    -0.00000
  E(xc)    -626.94127  -626.59875  -603.08076     0.00000    -0.00000    -0.00000
  Local  ************424507.84181************    -0.00000    -0.00000     0.00000
  n-local  -223.01064  -223.05489  -308.71759     0.00000     0.00000    -0.14747
  augment     9.55040     9.58290     8.53847    -0.00000    -0.00000     0.00000
  Kinetic  2801.15622  2800.53737  2311.86768    -0.00000    -0.00000    -0.16179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.03070    -3.75367    -3.51474    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01708     0.15370    -0.04707     0.00000     0.00000     0.00000
  in kB      -0.02119     0.19071    -0.05840     0.00000     0.00000     0.00000
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1291.28
      direct lattice vectors                 reciprocal lattice vectors
     4.018627414  0.000000000  0.000000000     0.248841183  0.000000000  0.000000000
     0.000000000 75.669198619  0.000000000     0.000000000  0.013215417  0.000000000
     0.000000000  0.000000000  4.246416340     0.000000000  0.000000000  0.235492688

  length of vectors
     4.018627414 75.669198619  4.246416340     0.248841183  0.013215417  0.235492688


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E-14 0.157E+04 -.137E+03   -.275E-14 -.157E+04 0.144E+03   -.278E-18 -.492E-01 -.670E+01   0.266E-14 -.695E-02 -.359E-02
   0.151E-14 -.949E+03 -.133E+03   -.408E-14 0.949E+03 0.140E+03   0.197E-18 -.263E-03 -.686E+01   -.149E-13 -.226E-02 0.362E-02
   0.480E-13 -.116E+04 -.133E+03   0.692E-14 0.116E+04 0.140E+03   -.144E-17 -.265E-03 -.686E+01   -.355E-13 -.141E-02 -.728E-03
   0.414E-13 -.316E+03 -.133E+03   0.451E-14 0.316E+03 0.140E+03   0.326E-18 -.213E-03 -.686E+01   -.375E-13 0.742E-03 0.278E-02
   0.157E-14 -.105E+03 -.133E+03   -.372E-14 0.105E+03 0.140E+03   0.465E-18 -.126E-03 -.686E+01   -.136E-13 0.736E-03 0.270E-02
   0.397E-13 0.105E+03 -.133E+03   0.726E-14 -.105E+03 0.140E+03   -.351E-19 0.126E-03 -.686E+01   -.141E-13 -.736E-03 0.270E-02
   -.116E-14 0.316E+03 -.133E+03   -.185E-14 -.316E+03 0.140E+03   -.618E-19 0.213E-03 -.686E+01   0.154E-13 -.742E-03 0.278E-02
   0.169E-14 -.527E+03 -.133E+03   -.273E-14 0.527E+03 0.140E+03   -.120E-17 -.156E-03 -.686E+01   -.209E-13 -.123E-02 0.392E-02
   0.370E-13 0.527E+03 -.133E+03   0.410E-14 -.527E+03 0.140E+03   0.129E-17 0.156E-03 -.686E+01   -.789E-14 0.123E-02 0.392E-02
   0.174E-16 0.738E+03 -.133E+03   -.358E-14 -.738E+03 0.140E+03   -.280E-18 0.187E-03 -.686E+01   0.443E-14 0.249E-02 0.508E-02
   0.278E-14 -.137E+04 -.133E+03   -.356E-14 0.137E+04 0.140E+03   0.146E-18 0.598E-03 -.686E+01   0.146E-14 0.157E-02 -.526E-02
   0.465E-13 -.738E+03 -.133E+03   0.371E-14 0.738E+03 0.140E+03   0.216E-18 -.187E-03 -.686E+01   -.293E-13 -.249E-02 0.508E-02
   0.366E-13 0.137E+04 -.133E+03   0.303E-14 -.137E+04 0.140E+03   0.517E-18 -.598E-03 -.686E+01   -.287E-13 -.157E-02 -.526E-02
   0.533E-13 0.949E+03 -.133E+03   0.579E-14 -.949E+03 0.140E+03   0.583E-18 0.263E-03 -.686E+01   -.690E-14 0.226E-02 0.362E-02
   0.682E-15 0.116E+04 -.133E+03   -.165E-14 -.116E+04 0.140E+03   0.101E-17 0.265E-03 -.686E+01   0.161E-13 0.141E-02 -.728E-03
   0.470E-13 -.157E+04 -.137E+03   0.249E-14 0.157E+04 0.144E+03   -.216E-18 0.492E-01 -.670E+01   -.169E-13 0.695E-02 -.359E-02
   0.798E-14 0.237E+03 -.325E+02   0.292E-14 -.237E+03 0.385E+02   -.516E-20 -.187E-04 -.603E+01   -.178E-14 0.206E-03 0.155E-03
   0.159E-15 0.394E+03 -.331E+02   -.207E-15 -.394E+03 0.392E+02   -.250E-20 -.202E-01 -.602E+01   0.730E-15 -.162E-02 -.650E-03
   0.659E-14 -.791E+02 -.325E+02   -.116E-14 0.791E+02 0.385E+02   -.229E-19 0.152E-05 -.603E+01   -.800E-14 0.350E-03 0.260E-03
   0.282E-15 -.264E+02 -.325E+02   -.109E-14 0.264E+02 0.385E+02   0.116E-19 -.137E-04 -.603E+01   -.314E-14 0.274E-03 0.287E-03
   0.740E-14 0.343E+03 -.325E+02   -.644E-15 -.343E+03 0.385E+02   -.141E-19 0.595E-03 -.603E+01   -.542E-14 -.459E-03 -.591E-03
   0.590E-14 -.394E+03 -.331E+02   -.140E-14 0.394E+03 0.392E+02   -.116E-19 0.202E-01 -.602E+01   -.437E-14 0.162E-02 -.650E-03
   0.280E-15 -.237E+03 -.325E+02   -.108E-14 0.237E+03 0.385E+02   0.669E-20 0.187E-04 -.603E+01   -.277E-14 -.206E-03 0.155E-03
   0.755E-14 0.264E+02 -.325E+02   0.264E-14 -.264E+02 0.385E+02   0.644E-20 0.137E-04 -.603E+01   -.387E-14 -.274E-03 0.287E-03
   0.156E-15 0.791E+02 -.325E+02   0.371E-15 -.791E+02 0.385E+02   0.174E-19 -.152E-05 -.603E+01   0.195E-14 -.350E-03 0.260E-03
   -.129E-15 -.343E+03 -.325E+02   0.977E-15 0.343E+03 0.385E+02   0.236E-19 -.595E-03 -.603E+01   -.427E-15 0.459E-03 -.591E-03
   0.803E-14 -.185E+03 -.325E+02   -.117E-14 0.185E+03 0.385E+02   -.149E-20 0.433E-04 -.603E+01   -.566E-14 -.335E-03 0.433E-03
   0.556E-15 -.132E+03 -.325E+02   0.287E-15 0.132E+03 0.385E+02   0.663E-20 0.405E-04 -.603E+01   -.360E-14 -.122E-03 0.416E-03
   -.341E-15 0.185E+03 -.325E+02   0.366E-15 -.185E+03 0.385E+02   -.584E-20 -.433E-04 -.603E+01   -.865E-16 0.335E-03 0.433E-03
   0.103E-14 0.290E+03 -.325E+02   -.145E-14 -.290E+03 0.385E+02   0.499E-20 -.259E-06 -.603E+01   0.287E-14 0.392E-04 -.622E-04
   0.883E-14 -.290E+03 -.325E+02   0.248E-14 0.290E+03 0.385E+02   0.375E-20 0.259E-06 -.603E+01   -.762E-14 -.392E-04 -.622E-04
   0.638E-14 0.132E+03 -.325E+02   -.236E-14 -.132E+03 0.385E+02   -.432E-21 -.405E-04 -.603E+01   -.198E-14 0.122E-03 0.416E-03
   -.218E-14 -.119E+04 0.141E+03   -.513E-14 0.119E+04 -.179E+03   -.231E-18 0.191E-03 0.372E+02   0.963E-14 -.371E-02 -.182E-02
   0.720E-13 -.145E+04 0.141E+03   -.183E-13 0.145E+04 -.179E+03   -.128E-17 -.199E-04 0.372E+02   -.214E-13 -.224E-02 0.722E-03
   0.704E-13 -.923E+03 0.141E+03   -.384E-14 0.923E+03 -.179E+03   0.194E-17 0.314E-03 0.372E+02   -.151E-13 -.420E-02 -.398E-02
   0.606E-13 0.132E+03 0.141E+03   -.162E-13 -.132E+03 -.179E+03   0.133E-17 0.314E-03 0.372E+02   0.144E-13 -.700E-03 -.252E-02
   0.542E-13 -.395E+03 0.141E+03   -.937E-14 0.395E+03 -.179E+03   -.131E-17 -.406E-03 0.372E+02   -.180E-13 0.354E-03 -.228E-02
   -.612E-14 -.132E+03 0.141E+03   -.318E-14 0.132E+03 -.179E+03   -.357E-18 -.314E-03 0.372E+02   0.221E-13 0.700E-03 -.252E-02
   -.177E-14 -.171E+04 0.141E+03   -.267E-15 0.171E+04 -.178E+03   -.823E-18 0.415E-02 0.372E+02   0.441E-13 0.179E-02 0.450E-02
   -.719E-14 0.395E+03 0.141E+03   -.124E-14 -.395E+03 -.179E+03   -.169E-17 0.406E-03 0.372E+02   0.552E-13 -.354E-03 -.228E-02
   0.643E-13 0.659E+03 0.141E+03   -.351E-14 -.659E+03 -.179E+03   0.115E-17 -.859E-04 0.372E+02   0.155E-13 0.241E-02 -.345E-02
   -.780E-14 0.923E+03 0.141E+03   0.648E-14 -.923E+03 -.179E+03   -.319E-17 -.314E-03 0.372E+02   0.357E-13 0.420E-02 -.398E-02
   0.770E-13 0.119E+04 0.141E+03   -.172E-13 -.119E+04 -.179E+03   -.168E-17 -.191E-03 0.372E+02   0.983E-14 0.371E-02 -.182E-02
   -.151E-14 0.145E+04 0.141E+03   -.692E-14 -.145E+04 -.179E+03   -.166E-18 0.199E-04 0.372E+02   0.417E-13 0.224E-02 0.722E-03
   0.543E-13 0.171E+04 0.141E+03   -.440E-14 -.171E+04 -.178E+03   -.164E-17 -.415E-02 0.372E+02   -.267E-13 -.179E-02 0.450E-02
   -.664E-14 0.196E+04 0.145E+03   0.187E-14 -.196E+04 -.183E+03   -.238E-18 0.114E+00 0.373E+02   0.553E-14 -.869E-02 0.350E-02
   -.372E-14 -.659E+03 0.141E+03   0.357E-14 0.659E+03 -.179E+03   0.408E-18 0.859E-04 0.372E+02   0.139E-13 -.241E-02 -.345E-02
   0.514E-13 -.196E+04 0.145E+03   -.115E-14 0.196E+04 -.183E+03   -.333E-18 -.114E+00 0.373E+02   0.806E-14 0.869E-02 0.350E-02
 -----------------------------------------------------------------------------------------------
   0.884E-12 -.257E-09 -.390E+03   -.655E-13 -.114E-11 0.398E-12   -.686E-17 -.139E-16 0.390E+03   -.350E-13 -.798E-11 0.686E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005452     -0.058094
      0.00000     48.53536      0.06171         0.000000     -0.000275     -0.001863
      2.00931     50.91331      2.18492        -0.000000     -0.001118      0.000287
      2.00931     41.40152      2.18492        -0.000000     -0.000055     -0.001800
      0.00000     39.02357      0.06171         0.000000     -0.000022     -0.001708
      2.00931     36.64563      2.18492        -0.000000      0.000022     -0.001708
      0.00000     34.26768      0.06171         0.000000      0.000055     -0.001800
      0.00000     43.77947      0.06171        -0.000000     -0.000059     -0.002513
      2.00931     31.88973      2.18492        -0.000000      0.000059     -0.002513
      0.00000     29.51179      0.06171         0.000000      0.000077     -0.002982
      0.00000     53.29125      0.06171         0.000000     -0.006337      0.004913
      2.00931     46.15741      2.18492         0.000000     -0.000077     -0.002982
      2.00931     22.37795      2.18492         0.000000      0.006337      0.004913
      2.00931     27.13384      2.18492         0.000000      0.000275     -0.001863
      0.00000     24.75589      0.06171        -0.000000      0.001118      0.000287
      2.00931     55.66920      2.18492         0.000000      0.005452     -0.058094
      2.00931     27.13384      3.27733        -0.000000      0.000041      0.000833
      0.00000     20.00000      1.15412        -0.000000      0.000321      0.041344
      2.00931     41.40152      3.27733        -0.000000      0.000098      0.000738
      0.00000     39.02357      1.15412        -0.000000      0.000059      0.000718
      2.00931     22.37795      3.27733        -0.000000      0.001444      0.000879
      2.00931     55.66920      3.27733        -0.000000     -0.000321      0.041344
      0.00000     48.53536      1.15412         0.000000     -0.000041      0.000833
      2.00931     36.64563      3.27733        -0.000000     -0.000059      0.000718
      0.00000     34.26768      1.15412        -0.000000     -0.000098      0.000738
      0.00000     53.29125      1.15412        -0.000000     -0.001444      0.000879
      2.00931     46.15741      3.27733        -0.000000      0.000014      0.000710
      0.00000     43.77947      1.15412        -0.000000      0.000042      0.000697
      0.00000     29.51179      1.15412        -0.000000     -0.000014      0.000710
      0.00000     24.75589      1.15412         0.000000      0.000331      0.000749
      2.00931     50.91331      3.27733         0.000000     -0.000331      0.000749
      2.00931     31.88973      3.27733        -0.000000     -0.000042      0.000697
      0.00000     48.53536      3.14821        -0.000000     -0.000167      0.000906
      2.00931     50.91331      1.02500        -0.000000     -0.000998     -0.000816
      2.00931     46.15741      1.02500        -0.000000      0.000083      0.002053
      2.00931     36.64563      1.02500        -0.000000      0.000091      0.000689
      2.00931     41.40152      1.02500         0.000000     -0.000113      0.000769
      0.00000     39.02357      3.14821        -0.000000     -0.000091      0.000689
      0.00000     53.29125      3.14821        -0.000000     -0.006290     -0.004024
      0.00000     34.26768      3.14821         0.000000      0.000113      0.000769
      2.00931     31.88973      1.02500         0.000000     -0.000030      0.001571
      0.00000     29.51179      3.14821         0.000000     -0.000083      0.002053
      2.00931     27.13384      1.02500        -0.000000      0.000167      0.000906
      0.00000     24.75589      3.14821         0.000000      0.000998     -0.000816
      2.00931     22.37795      1.02500        -0.000000      0.006290     -0.004024
      0.00000     20.00000      3.14821         0.000000     -0.016693      0.015947
      0.00000     43.77947      3.14821         0.000000      0.000030      0.001571
      2.00931     55.66920      1.02500         0.000000      0.016693      0.015947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.001883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -323.05161591 eV

  energy  without entropy=     -323.05161591  energy(sigma->0) =     -323.05161591
 


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


    POTLOK:  cpu time      0.4914: real time      0.4951


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


 writing wavefunctions
     LOOP+:  cpu time    757.4857: real time    763.7698
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   241691. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      49430. kBytes
   fftplans  :      31136. kBytes
   grid      :      53765. kBytes
   one-center:         36. kBytes
   wavefun   :      77324. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      784.159
                            User time (sec):      748.712
                          System time (sec):       35.447
                         Elapsed time (sec):      792.552
  
                   Maximum memory used (kb):      651172.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       337406
                          Major page faults:          138
                 Voluntary context switches:         2519
