 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:30:51
 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  0.322  0.000  0.015-  17 1.09  34 1.16
   2  0.549  0.500  0.515-  15 1.09  35 1.16
   3  0.516  0.000  0.015-  16 1.09  28 1.16
   4  0.484  0.500  0.515-  19 1.09  27 1.16
   5  0.581  0.000  0.015-  13 1.09  25 1.16
   6  0.646  0.000  0.015-  23 1.09  29 1.16
   7  0.678  0.500  0.515-  22 1.09  36 1.16
   8  0.451  0.000  0.015-  20 1.09  30 1.16
   9  0.613  0.500  0.515-  14 1.09  26 1.16
  10  0.387  0.000  0.015-  18 1.09  32 1.16
  11  0.354  0.500  0.515-  21 1.09  33 1.16
  12  0.419  0.500  0.515-  24 1.09  31 1.16
  13  0.581  0.000  0.272-   5 1.09
  14  0.613  0.500  0.772-   9 1.09
  15  0.549  0.500  0.772-   2 1.09
  16  0.516  0.000  0.272-   3 1.09
  17  0.322  0.000  0.272-   1 1.09
  18  0.387  0.000  0.272-  10 1.09
  19  0.484  0.500  0.772-   4 1.09
  20  0.451  0.000  0.272-   8 1.09
  21  0.354  0.500  0.772-  11 1.09
  22  0.678  0.500  0.772-   7 1.09
  23  0.646  0.000  0.272-   6 1.09
  24  0.419  0.500  0.772-  12 1.09
  25  0.581  0.000  0.741-   5 1.16
  26  0.613  0.500  0.241-   9 1.16
  27  0.484  0.500  0.241-   4 1.16
  28  0.516  0.000  0.741-   3 1.16
  29  0.646  0.000  0.741-   6 1.16
  30  0.451  0.000  0.741-   8 1.16
  31  0.419  0.500  0.241-  12 1.16
  32  0.387  0.000  0.741-  10 1.16
  33  0.354  0.500  0.241-  11 1.16
  34  0.322  0.000  0.741-   1 1.16
  35  0.549  0.500  0.241-   2 1.16
  36  0.678  0.500  0.241-   7 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    14.6253423082
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  62.1024653414,   0.0000000000,   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 :    1254.3210

  direct lattice vectors                    reciprocal lattice vectors
    62.102465341  0.000000000  0.000000000     0.016102420  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    62.102465341  4.756604528  4.246223031     0.016102420  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.322048406  0.000000000  0.014532289
     0.548532253  0.500000000  0.514532289
     0.516177418  0.000000000  0.014532289
     0.483822582  0.500000000  0.514532289
     0.580887088  0.000000000  0.014532289
     0.645596758  0.000000000  0.014532289
     0.677951594  0.500000000  0.514532289
     0.451467747  0.000000000  0.014532289
     0.613241923  0.500000000  0.514532289
     0.386758077  0.000000000  0.014532289
     0.354403242  0.500000000  0.514532289
     0.419112912  0.500000000  0.514532289
     0.580887088  0.000000000  0.271801134
     0.613241923  0.500000000  0.771801134
     0.548532253  0.500000000  0.771801134
     0.516177418  0.000000000  0.271801134
     0.322048406  0.000000000  0.271801134
     0.386758077  0.000000000  0.271801134
     0.483822582  0.500000000  0.771801134
     0.451467747  0.000000000  0.271801134
     0.354403242  0.500000000  0.771801134
     0.677951594  0.500000000  0.771801134
     0.645596758  0.000000000  0.271801134
     0.419112912  0.500000000  0.771801134
     0.580887088  0.000000000  0.741366530
     0.613241923  0.500000000  0.241366530
     0.483822582  0.500000000  0.241366530
     0.516177418  0.000000000  0.741366530
     0.645596758  0.000000000  0.741366530
     0.451467747  0.000000000  0.741366530
     0.419112912  0.500000000  0.241366530
     0.386758077  0.000000000  0.741366530
     0.354403242  0.500000000  0.241366530
     0.322048406  0.000000000  0.741366530
     0.548532253  0.500000000  0.241366530
     0.677951594  0.500000000  0.241366530

  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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.016102420  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.016102420  0.042046800  0.047100682

  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   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=  12658
   dimension x,y,z NGX =   630 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1260 NGYF=   96 NGZF=   84
   support grid    NGXF=  1260 NGYF=   96 NGZF=   84
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.86, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.73, 33.55, 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. 151.91 11.64 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=  -0.881E-25a.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 =     120.0000    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 =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.84       235.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.748742  1.414918  7.627630  0.560615
  Thomas-Fermi vector in A             =   1.845101
 
 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           20
 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 :     1254.32
      direct lattice vectors                 reciprocal lattice vectors
    62.102465341  0.000000000  0.000000000     0.016102420  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    62.102465341  4.756604528  4.246223031     0.016102420  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1254.32
      direct lattice vectors                 reciprocal lattice vectors
    62.102465341  0.000000000  0.000000000     0.016102420  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.32204841  0.00000000  0.01453229
   0.54853225  0.50000000  0.51453229
   0.51617742  0.00000000  0.01453229
   0.48382258  0.50000000  0.51453229
   0.58088709  0.00000000  0.01453229
   0.64559676  0.00000000  0.01453229
   0.67795159  0.50000000  0.51453229
   0.45146775  0.00000000  0.01453229
   0.61324192  0.50000000  0.51453229
   0.38675808  0.00000000  0.01453229
   0.35440324  0.50000000  0.51453229
   0.41911291  0.50000000  0.51453229
   0.58088709  0.00000000  0.27180113
   0.61324192  0.50000000  0.77180113
   0.54853225  0.50000000  0.77180113
   0.51617742  0.00000000  0.27180113
   0.32204841  0.00000000  0.27180113
   0.38675808  0.00000000  0.27180113
   0.48382258  0.50000000  0.77180113
   0.45146775  0.00000000  0.27180113
   0.35440324  0.50000000  0.77180113
   0.67795159  0.50000000  0.77180113
   0.64559676  0.00000000  0.27180113
   0.41911291  0.50000000  0.77180113
   0.58088709  0.00000000  0.74136653
   0.61324192  0.50000000  0.24136653
   0.48382258  0.50000000  0.24136653
   0.51617742  0.00000000  0.74136653
   0.64559676  0.00000000  0.74136653
   0.45146775  0.00000000  0.74136653
   0.41911291  0.50000000  0.24136653
   0.38675808  0.00000000  0.74136653
   0.35440324  0.50000000  0.24136653
   0.32204841  0.00000000  0.74136653
   0.54853225  0.50000000  0.24136653
   0.67795159  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  38.08383528  2.37830226  2.18481886
  24.01863006  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  36.07452025  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  34.06520522  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  20.00000000  0.00000000  1.15412824
  24.01863006  0.00000000  1.15412824
  30.04657516  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  22.00931503  2.37830226  3.27723975
  42.10246534  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  26.02794509  2.37830226  3.27723975
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  40.09315031  0.00000000  3.14800763
  28.03726012  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  42.10246534  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77173
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:   76939
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:   76870
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   77051
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:   76946
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:   76863
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   76740
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:   76861
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:   76822

 maximum and minimum number of plane-waves per node :     19473    18885

 maximum number of plane-waves:     77173
 maximum index in each direction: 
   IXMAX=  151   IYMAX=   11   IZMAX=   10
   IXMIN= -151   IYMIN=  -12   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   215780. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44384. kBytes
   fftplans  :      31343. kBytes
   grid      :      54362. kBytes
   one-center:         27. kBytes
   wavefun   :      55664. kBytes
 
     INWAV:  cpu time      2.2796: real time      2.2894
 Broyden mixing: mesh for mixing (old mesh)
   NGX =303   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 146349 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          872 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.164
 Maximum number of real-space cells 1x 6x 6
 Maximum number of reciprocal cells13x 1x 1

    FEWALD:  cpu time      0.0036: real time      0.0036


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




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


    POTLOK:  cpu time      0.4299: real time      0.4324
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     11.4923: real time     11.5812
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.8413: real time      0.8471
    MIXING:  cpu time      0.0221: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     12.7933: real time     12.8909

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2617884E+03  (-0.8434747E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        4.0987436 magnetization 

 Broyden mixing:
  rms(total) = 0.28814E+01    rms(broyden)= 0.28814E+01
  rms(prec ) = 0.29023E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -126753.60913880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       406.38827388
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1775.16661797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -261.78843056 eV

  energy without entropy =     -261.78843056  energy(sigma->0) =     -261.78843056


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




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


    POTLOK:  cpu time      0.4309: real time      0.4340
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.4265: real time     11.5180
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8297: real time      0.8345
    MIXING:  cpu time      0.0189: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     12.7097: real time     12.8093

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1817945E+02  (-0.3721064E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.7155723 magnetization 

 Broyden mixing:
  rms(total) = 0.15724E+01    rms(broyden)= 0.15724E+01
  rms(prec ) = 0.15796E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4497
  1.4497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -126944.73476641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       418.81844884
  PAW double counting   =      6006.91242873    -6030.47634753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.95900730
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.60897913 eV

  energy without entropy =     -243.60897913  energy(sigma->0) =     -243.60897913


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




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


    POTLOK:  cpu time      0.4243: real time      0.4274
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     11.7432: real time     11.8393
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8445: real time      0.8517
    MIXING:  cpu time      0.0192: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time     13.0359: real time     13.1426

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3525866E+01  (-0.1207681E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.6811107 magnetization 

 Broyden mixing:
  rms(total) = 0.69531E+00    rms(broyden)= 0.69531E+00
  rms(prec ) = 0.69703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5189
  0.9785  2.0593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127043.76871943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.51902923
  PAW double counting   =      8611.72095241    -8636.61667052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1478.76796950
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.08311327 eV

  energy without entropy =     -240.08311327  energy(sigma->0) =     -240.08311327


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




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


    POTLOK:  cpu time      0.4240: real time      0.4275
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     12.2989: real time     12.3989
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8357: real time      0.8436
    MIXING:  cpu time      0.0190: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time     13.5824: real time     13.6943

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1149898E+00  (-0.1721788E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5508903 magnetization 

 Broyden mixing:
  rms(total) = 0.21706E+00    rms(broyden)= 0.21706E+00
  rms(prec ) = 0.21797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4726
  2.1167  0.8825  1.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127078.39091372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       428.02850793
  PAW double counting   =     10381.20171320   -10406.56470338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1446.07299204
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.96812347 eV

  energy without entropy =     -239.96812347  energy(sigma->0) =     -239.96812347


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




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


    POTLOK:  cpu time      0.4256: real time      0.4298
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.0354: real time     12.1597
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8424: real time      0.8487
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     13.3272: real time     13.4623

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3051216E-01  (-0.1833015E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5458260 magnetization 

 Broyden mixing:
  rms(total) = 0.65163E-01    rms(broyden)= 0.65163E-01
  rms(prec ) = 0.65837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4812
  2.2837  0.9996  1.0560  1.5853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127073.25389329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.73940865
  PAW double counting   =     10749.90565493   -10775.05019766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1451.10884849
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93761131 eV

  energy without entropy =     -239.93761131  energy(sigma->0) =     -239.93761131


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




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


    POTLOK:  cpu time      0.4250: real time      0.4282
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     13.4735: real time     13.5869
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8366: real time      0.8420
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     14.7610: real time     14.8832

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1068948E-02  (-0.2100101E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5577483 magnetization 

 Broyden mixing:
  rms(total) = 0.26173E-01    rms(broyden)= 0.26173E-01
  rms(prec ) = 0.27204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4299
  2.2428  1.5796  1.5796  0.8738  0.8738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127074.88936709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.80136364
  PAW double counting   =     10868.56796133   -10893.62875179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1449.62015089
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93868025 eV

  energy without entropy =     -239.93868025  energy(sigma->0) =     -239.93868025


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




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


    POTLOK:  cpu time      0.4267: real time      0.4293
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     12.4779: real time     12.5736
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8446: real time      0.8499
    MIXING:  cpu time      0.0213: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time     13.7753: real time     13.8790

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3932072E-03  (-0.1854054E-03)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5548428 magnetization 

 Broyden mixing:
  rms(total) = 0.14005E-01    rms(broyden)= 0.14005E-01
  rms(prec ) = 0.15584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5755
  2.6982  2.3076  1.4272  0.9264  0.9264  1.1673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127077.44495196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.88672979
  PAW double counting   =     10849.73149200   -10874.77912572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1447.16269571
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93828705 eV

  energy without entropy =     -239.93828705  energy(sigma->0) =     -239.93828705


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




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


    POTLOK:  cpu time      0.4279: real time      0.4311
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.8025: real time     12.8984
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8330: real time      0.8385
    MIXING:  cpu time      0.0204: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     14.0878: real time     14.1930

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.9030303E-03  (-0.7463019E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5543437 magnetization 

 Broyden mixing:
  rms(total) = 0.38851E-02    rms(broyden)= 0.38851E-02
  rms(prec ) = 0.73432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5113
  2.6628  2.3139  1.4293  1.4293  0.9230  0.9230  0.8977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127080.50376302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.93805899
  PAW double counting   =     10843.26432420   -10868.28127630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1444.18499244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93738402 eV

  energy without entropy =     -239.93738402  energy(sigma->0) =     -239.93738402


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




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


    POTLOK:  cpu time      0.4275: real time      0.4304
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.8628: real time     12.9701
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8431: real time      0.8492
    MIXING:  cpu time      0.0205: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time     14.1573: real time     14.2736

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4128252E-03  (-0.2724223E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5545555 magnetization 

 Broyden mixing:
  rms(total) = 0.34757E-02    rms(broyden)= 0.34757E-02
  rms(prec ) = 0.69180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4642
  2.6836  2.3864  1.6007  1.6007  0.9263  0.9263  0.9199  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127081.84922007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.94118906
  PAW double counting   =     10842.54695292   -10867.56591839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1442.84023925
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93697119 eV

  energy without entropy =     -239.93697119  energy(sigma->0) =     -239.93697119


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




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


    POTLOK:  cpu time      0.4292: real time      0.4321
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     13.5025: real time     13.6018
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8323: real time      0.8376
    MIXING:  cpu time      0.0205: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time     14.7878: real time     14.8953

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8519436E-03  (-0.1369503E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5546028 magnetization 

 Broyden mixing:
  rms(total) = 0.26480E-02    rms(broyden)= 0.26480E-02
  rms(prec ) = 0.61590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6248
  3.5221  2.5791  2.2731  1.3437  1.3437  0.9409  0.9409  0.8398  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127084.73016950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.95332915
  PAW double counting   =     10837.77838462   -10862.80008941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1439.96783864
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93611925 eV

  energy without entropy =     -239.93611925  energy(sigma->0) =     -239.93611925


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




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


    POTLOK:  cpu time      0.4310: real time      0.4337
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     12.8026: real time     12.8985
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8454: real time      0.8512
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     14.1049: real time     14.2094

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1318049E-02  (-0.6076177E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5543414 magnetization 

 Broyden mixing:
  rms(total) = 0.30096E-02    rms(broyden)= 0.30096E-02
  rms(prec ) = 0.57058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  4.7241  2.6072  2.2913  1.5045  1.5045  0.9163  0.9163  0.9323  0.9323  0.8527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127090.31213532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97589276
  PAW double counting   =     10834.98394695   -10860.01022866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1434.40254146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93480120 eV

  energy without entropy =     -239.93480120  energy(sigma->0) =     -239.93480120


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




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


    POTLOK:  cpu time      0.4313: real time      0.4339
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     13.0271: real time     13.1314
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8325: real time      0.8380
    MIXING:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     14.3162: real time     14.4287

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1126683E-02  (-0.7311364E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5540829 magnetization 

 Broyden mixing:
  rms(total) = 0.22720E-02    rms(broyden)= 0.22720E-02
  rms(prec ) = 0.48304E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9364
  6.8045  2.7619  2.4361  2.1224  1.4503  1.0649  1.0649  0.9152  0.9152  0.8822
  0.8822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127095.53794495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98162777
  PAW double counting   =     10836.01047170   -10861.03540933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1429.18268425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93367452 eV

  energy without entropy =     -239.93367452  energy(sigma->0) =     -239.93367452


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




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


    POTLOK:  cpu time      0.4296: real time      0.4328
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     12.9419: real time     13.0493
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8431: real time      0.8498
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     14.2411: real time     14.3585

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9192326E-03  (-0.4789024E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5541967 magnetization 

 Broyden mixing:
  rms(total) = 0.20979E-02    rms(broyden)= 0.20979E-02
  rms(prec ) = 0.42906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0202
  8.0481  2.8953  2.4691  1.8631  1.8631  1.2803  1.2803  0.9660  0.9660  0.9154
  0.9154  0.7797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127100.80889906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97512480
  PAW double counting   =     10840.28155325   -10865.30227129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1423.90852752
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93275528 eV

  energy without entropy =     -239.93275528  energy(sigma->0) =     -239.93275528


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




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


    POTLOK:  cpu time      0.4282: real time      0.4316
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     12.9509: real time     13.0672
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8350: real time      0.8416
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     14.2400: real time     14.3664

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3441727E-03  (-0.3121562E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5541542 magnetization 

 Broyden mixing:
  rms(total) = 0.22289E-02    rms(broyden)= 0.22289E-02
  rms(prec ) = 0.40606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9575
  8.1414  2.7708  2.3936  2.1489  2.1489  1.3392  1.3392  0.9760  0.9760  0.9146
  0.9146  0.7785  0.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127104.28850694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97815381
  PAW double counting   =     10840.64157477   -10865.66158894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1420.43230836
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93241111 eV

  energy without entropy =     -239.93241111  energy(sigma->0) =     -239.93241111


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




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


    POTLOK:  cpu time      0.4284: real time      0.4318
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     15.0126: real time     15.1490
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.8464: real time      0.8531
    MIXING:  cpu time      0.0224: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     16.3140: real time     16.4605

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.1255409E-03  (-0.1211713E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5540019 magnetization 

 Broyden mixing:
  rms(total) = 0.18195E-02    rms(broyden)= 0.18195E-02
  rms(prec ) = 0.34948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2176
 11.4111  3.5208  2.5024  2.3322  1.6159  1.6159  1.3212  1.3212  0.9035  0.9035
  0.9521  0.9306  0.9306  0.7853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127108.49783188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98361928
  PAW double counting   =     10837.84250774   -10862.86296419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1416.22788107
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93228557 eV

  energy without entropy =     -239.93228557  energy(sigma->0) =     -239.93228557


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




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


    POTLOK:  cpu time      0.4275: real time      0.4302
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     14.2020: real time     14.3096
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8336: real time      0.8394
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     15.4900: real time     15.6063

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.4403839E-03  (-0.2150272E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539865 magnetization 

 Broyden mixing:
  rms(total) = 0.21684E-02    rms(broyden)= 0.21684E-02
  rms(prec ) = 0.33395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1398
 11.7182  3.5436  2.5312  2.3727  1.4945  1.4945  1.4942  1.4942  0.9089  0.9089
  0.9383  0.9212  0.9212  0.7629  0.5921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127113.29111871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98105031
  PAW double counting   =     10838.68214835   -10863.70049591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1411.43369376
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93184519 eV

  energy without entropy =     -239.93184519  energy(sigma->0) =     -239.93184519


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




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


    POTLOK:  cpu time      0.4283: real time      0.4316
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     12.8064: real time     12.9023
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8481: real time      0.8533
    MIXING:  cpu time      0.0246: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     14.1115: real time     14.2161

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1225409E-03  (-0.2764296E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5540314 magnetization 

 Broyden mixing:
  rms(total) = 0.15062E-02    rms(broyden)= 0.15062E-02
  rms(prec ) = 0.26873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2421
 12.8031  4.1665  2.5943  2.3891  1.8387  1.8387  1.4259  1.4259  0.9773  0.9773
  0.9441  0.9441  0.9132  0.9132  0.9261  0.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127115.76703121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98131388
  PAW double counting   =     10837.65790963   -10862.67612882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1408.95805066
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93172265 eV

  energy without entropy =     -239.93172265  energy(sigma->0) =     -239.93172265


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




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


    POTLOK:  cpu time      0.4319: real time      0.4353
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     15.8161: real time     15.9406
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8374: real time      0.8430
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     17.1122: real time     17.2459

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.3183372E-03  (-0.1747936E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5540301 magnetization 

 Broyden mixing:
  rms(total) = 0.13754E-02    rms(broyden)= 0.13754E-02
  rms(prec ) = 0.21556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5014
 15.5949  5.9604  3.0517  2.4639  2.3304  1.5302  1.5302  1.4086  1.4086  0.9588
  0.9588  0.9822  0.9298  0.9298  0.8558  0.8558  0.7741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127122.39498576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98669045
  PAW double counting   =     10836.69530876   -10861.71562461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1402.33305769
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93140431 eV

  energy without entropy =     -239.93140431  energy(sigma->0) =     -239.93140431


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




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


    POTLOK:  cpu time      0.4288: real time      0.4315
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     12.7147: real time     12.8163
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8446: real time      0.8513
    MIXING:  cpu time      0.0235: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     14.0151: real time     14.1263

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.9413659E-04  (-0.4161335E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539342 magnetization 

 Broyden mixing:
  rms(total) = 0.13846E-02    rms(broyden)= 0.13846E-02
  rms(prec ) = 0.19474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4758
 16.3417  6.6090  2.9421  2.4187  2.4187  1.6836  1.6836  1.4219  1.4219  0.9062
  0.9062  0.9907  0.9268  0.9268  0.8881  0.8881  0.7935  0.3967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127125.57811001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99151965
  PAW double counting   =     10836.15127033   -10861.17286426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1399.15339042
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93131017 eV

  energy without entropy =     -239.93131017  energy(sigma->0) =     -239.93131017


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




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


    POTLOK:  cpu time      0.4260: real time      0.4288
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     12.6546: real time     12.7524
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8330: real time      0.8388
    MIXING:  cpu time      0.0256: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     13.9427: real time     14.0493

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5689601E-04  (-0.3715419E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5537990 magnetization 

 Broyden mixing:
  rms(total) = 0.15103E-02    rms(broyden)= 0.15102E-02
  rms(prec ) = 0.19591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3461
 16.3390  6.6097  2.9428  2.4190  2.4190  1.6843  1.6843  1.4219  1.4219  0.9072
  0.9072  0.9268  0.9268  0.9905  0.8884  0.8884  0.7931  0.3919  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127126.79571284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99139617
  PAW double counting   =     10837.38297910   -10862.40426953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1397.93602451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93136707 eV

  energy without entropy =     -239.93136707  energy(sigma->0) =     -239.93136707


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




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


    POTLOK:  cpu time      0.4283: real time      0.4312
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     13.0165: real time     13.1365
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8429: real time      0.8494
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     14.3167: real time     14.4463

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.8276327E-04  (-0.3442026E-05)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539247 magnetization 

 Broyden mixing:
  rms(total) = 0.10490E-02    rms(broyden)= 0.10490E-02
  rms(prec ) = 0.15689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6890
 20.5473  8.2178  3.2291  2.9342  2.5071  2.0177  1.5519  1.5519  1.4862  0.7676
  0.7676  1.0490  1.0490  0.9869  0.9869  0.9634  0.8644  0.8644  0.7187  0.7187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127127.53172610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99007224
  PAW double counting   =     10837.50828360   -10862.52915408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1397.19919003
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93144983 eV

  energy without entropy =     -239.93144983  energy(sigma->0) =     -239.93144983


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




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


    POTLOK:  cpu time      0.4325: real time      0.4359
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     15.0195: real time     15.1317
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8406: real time      0.8460
    MIXING:  cpu time      0.0258: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     16.3221: real time     16.4433

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.9796426E-04  (-0.2130413E-05)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539111 magnetization 

 Broyden mixing:
  rms(total) = 0.80840E-03    rms(broyden)= 0.80840E-03
  rms(prec ) = 0.12850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9905
 26.5170  9.6434  3.8559  2.6245  2.4825  2.2996  1.4981  1.4981  1.4925  1.4925
  1.0933  0.8903  0.8903  0.9248  0.9248  0.8842  0.8842  0.8405  0.7576  0.6537
  0.6537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127129.92763524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99003895
  PAW double counting   =     10838.42326077   -10863.44355761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1394.80391920
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93154780 eV

  energy without entropy =     -239.93154780  energy(sigma->0) =     -239.93154780


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




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


    POTLOK:  cpu time      0.4296: real time      0.4323
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.7963: real time     12.8924
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8474: real time      0.8532
    MIXING:  cpu time      0.0262: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     14.1030: real time     14.2077

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.4619439E-04  (-0.5062081E-05)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539977 magnetization 

 Broyden mixing:
  rms(total) = 0.77979E-03    rms(broyden)= 0.77979E-03
  rms(prec ) = 0.12301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1156
 29.8142  9.9212  4.5663  2.8918  2.5295  2.1298  1.7008  1.7008  1.6552  1.3336
  1.1800  1.0014  1.0014  0.9213  0.9213  0.8929  0.8929  0.6570  0.6570  0.7747
  0.7747  0.6259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127130.65031040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98922692
  PAW double counting   =     10837.96805882   -10862.98786667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1394.08096720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93159399 eV

  energy without entropy =     -239.93159399  energy(sigma->0) =     -239.93159399


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




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


    POTLOK:  cpu time      0.4288: real time      0.4315
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     12.8543: real time     12.9483
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8366: real time      0.8422
    MIXING:  cpu time      0.0275: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     14.1512: real time     14.2536

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6095719E-04  (-0.2445629E-05)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539112 magnetization 

 Broyden mixing:
  rms(total) = 0.63005E-03    rms(broyden)= 0.63004E-03
  rms(prec ) = 0.10800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3249
 34.3388 10.6514  5.4759  2.9342  2.3915  2.3915  1.8744  1.8744  1.4932  1.4932
  1.2142  1.2142  0.7026  0.7026  0.9550  0.9550  0.9378  0.8885  0.8885  0.7849
  0.7849  0.7633  0.7633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127131.40228861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99054662
  PAW double counting   =     10838.38251421   -10863.40245638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1393.33023534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93165495 eV

  energy without entropy =     -239.93165495  energy(sigma->0) =     -239.93165495


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




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


    POTLOK:  cpu time      0.4314: real time      0.4346
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     12.7359: real time     13.2655
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8377: real time      0.8572
    MIXING:  cpu time      0.0280: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     14.0397: real time     14.5922

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5427368E-04  (-0.5189648E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538989 magnetization 

 Broyden mixing:
  rms(total) = 0.46591E-03    rms(broyden)= 0.46591E-03
  rms(prec ) = 0.93656E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4302
 37.4627 11.2774  6.0523  3.1661  2.4847  2.3393  2.3393  1.5725  1.5725  1.3976
  1.3976  1.0970  1.0970  1.0818  0.6862  0.6862  0.8125  0.8125  0.9166  0.9166
  0.8335  0.8335  0.7921  0.6975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127132.04306235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99006545
  PAW double counting   =     10837.80070662   -10862.82029435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1392.68938913
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93170922 eV

  energy without entropy =     -239.93170922  energy(sigma->0) =     -239.93170922


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




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


    POTLOK:  cpu time      0.4277: real time      0.4304
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     12.4710: real time     12.5625
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8389: real time      0.8455
    MIXING:  cpu time      0.0279: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     13.7702: real time     13.8709

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3572997E-04  (-0.5167237E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538546 magnetization 

 Broyden mixing:
  rms(total) = 0.61413E-03    rms(broyden)= 0.61413E-03
  rms(prec ) = 0.97553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4392
 39.4314 11.2016  6.3058  3.2642  2.5374  2.5374  2.2995  1.6771  1.6771  1.3416
  1.3416  1.2170  1.2170  1.0591  0.6874  0.6874  0.8767  0.8767  0.9159  0.9159
  0.8707  0.8707  0.7673  0.7021  0.7021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127132.63671564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99116830
  PAW double counting   =     10837.86373737   -10862.88373838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1392.09646115
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93174495 eV

  energy without entropy =     -239.93174495  energy(sigma->0) =     -239.93174495


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




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


    POTLOK:  cpu time      0.4273: real time      0.4308
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     10.6331: real time     10.7304
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8447: real time      0.8506
    MIXING:  cpu time      0.0293: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     11.9382: real time     12.0450

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3779734E-04  (-0.2172048E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538908 magnetization 

 Broyden mixing:
  rms(total) = 0.43741E-03    rms(broyden)= 0.43741E-03
  rms(prec ) = 0.82409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6877
 43.5364 12.5975  7.6823  4.2446  2.9867  2.5050  2.2955  1.8395  1.8395  1.3201
  1.3201  1.4025  1.4025  0.6894  0.6894  0.9708  0.9708  0.9341  0.9341  0.9274
  0.8573  0.8573  0.7874  0.7874  0.7510  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127133.18741520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99087248
  PAW double counting   =     10837.65956024   -10862.67984481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1391.54522001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93178275 eV

  energy without entropy =     -239.93178275  energy(sigma->0) =     -239.93178275


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




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


    POTLOK:  cpu time      0.4294: real time      0.4322
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     12.4635: real time     12.5656
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8365: real time      0.8443
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     13.7649: real time     13.8778

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2622591E-04  (-0.4890687E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539245 magnetization 

 Broyden mixing:
  rms(total) = 0.41725E-03    rms(broyden)= 0.41725E-03
  rms(prec ) = 0.73792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6555
 44.7231 12.6912  7.8555  4.5026  2.9612  2.4693  2.3227  1.9134  1.9134  1.3109
  1.3109  1.4186  1.4186  1.0678  1.0678  0.6899  0.6899  0.8465  0.8465  0.9308
  0.9308  0.9105  0.8642  0.8642  0.7672  0.7051  0.7051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127134.29570081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99084363
  PAW double counting   =     10837.58243350   -10862.60296946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1390.43662792
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93175652 eV

  energy without entropy =     -239.93175652  energy(sigma->0) =     -239.93175652


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




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


    POTLOK:  cpu time      0.4267: real time      0.4294
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     12.5764: real time     12.6781
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8428: real time      0.8483
    MIXING:  cpu time      0.0312: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     13.8800: real time     13.9901

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1569928E-04  (-0.6830433E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539191 magnetization 

 Broyden mixing:
  rms(total) = 0.46362E-03    rms(broyden)= 0.46362E-03
  rms(prec ) = 0.71311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7315
 46.6931 13.4464  8.5558  4.7734  2.8664  2.5566  2.3179  2.1822  2.1822  1.4382
  1.4382  1.5075  1.5075  0.6898  0.6898  1.0721  1.0085  1.0085  0.9798  0.9798
  0.8570  0.8570  0.8748  0.8748  0.8437  0.7867  0.7475  0.7475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127135.18879378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98995232
  PAW double counting   =     10838.19909126   -10863.21905769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1389.54322888
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93177222 eV

  energy without entropy =     -239.93177222  energy(sigma->0) =     -239.93177222


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




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


    POTLOK:  cpu time      0.4266: real time      0.4292
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.8474: real time     11.9468
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8374: real time      0.8432
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     13.1467: real time     13.2546

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5064247E-05  (-0.3686951E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539032 magnetization 

 Broyden mixing:
  rms(total) = 0.49615E-03    rms(broyden)= 0.49615E-03
  rms(prec ) = 0.68245E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7956
 48.3728 14.6077  9.3903  5.0719  2.7623  2.7623  2.6126  2.3154  1.7454  1.7454
  1.5506  1.5506  1.2686  1.2686  1.1317  1.1317  0.6897  0.6897  0.9639  0.9190
  0.9190  0.8723  0.8723  0.9029  0.9029  0.7762  0.7762  0.7500  0.7500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127136.23618813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99077291
  PAW double counting   =     10838.24749130   -10863.26719056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1388.49692735
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93177729 eV

  energy without entropy =     -239.93177729  energy(sigma->0) =     -239.93177729


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




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


    POTLOK:  cpu time      0.4238: real time      0.4265
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.0424: real time     11.1223
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8447: real time      0.8503
    MIXING:  cpu time      0.0336: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     12.3486: real time     12.4371

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1360675E-04  (-0.1921078E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539121 magnetization 

 Broyden mixing:
  rms(total) = 0.49287E-03    rms(broyden)= 0.49286E-03
  rms(prec ) = 0.64168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8325
 48.4390 16.1682  9.4811  5.8988  3.0792  2.7047  2.7047  2.3055  2.3055  1.7826
  1.7826  1.3912  1.3912  1.4125  1.2040  1.0970  1.0970  0.6899  0.6899  0.9578
  0.9578  0.8681  0.8681  0.8507  0.8507  0.8716  0.8716  0.7771  0.7385  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127136.92033944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99094155
  PAW double counting   =     10838.07899256   -10863.09861493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1387.81303517
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93179089 eV

  energy without entropy =     -239.93179089  energy(sigma->0) =     -239.93179089


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




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


    POTLOK:  cpu time      0.4224: real time      0.4255
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.4011: real time     12.4929
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8350: real time      0.8405
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     13.6956: real time     13.7962

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3945855E-04  (-0.6999339E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539051 magnetization 

 Broyden mixing:
  rms(total) = 0.56210E-03    rms(broyden)= 0.56210E-03
  rms(prec ) = 0.64647E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8228
 48.7965 16.8290  9.7751  6.3025  3.6341  2.7097  2.7097  2.4665  1.9750  1.9750
  1.7009  1.7009  1.3265  1.3265  1.1882  1.1882  1.1661  0.6898  0.6898  0.9763
  0.9763  0.8944  0.8944  0.9665  0.8501  0.8501  0.8537  0.8537  0.7624  0.7397
  0.7397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127137.90803242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99168202
  PAW double counting   =     10837.73314360   -10862.75317927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1386.82570883
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93183035 eV

  energy without entropy =     -239.93183035  energy(sigma->0) =     -239.93183035


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




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


    POTLOK:  cpu time      0.4224: real time      0.4253
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time     13.6792: real time     13.7845
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.8431: real time      0.8488
    MIXING:  cpu time      0.0366: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time     14.9845: real time     15.0987

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.4127925E-04  (-0.6971253E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539173 magnetization 

 Broyden mixing:
  rms(total) = 0.52933E-03    rms(broyden)= 0.52932E-03
  rms(prec ) = 0.57614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8069
 48.5320 17.3691 10.2572  6.8378  4.0387  2.9403  2.3745  2.3745  2.4932  2.2887
  1.5820  1.5820  1.3130  1.3130  1.3651  1.2536  1.0345  1.0345  1.1059  0.6898
  0.6898  0.9527  0.9527  0.8545  0.8545  0.9362  0.8723  0.8723  0.7767  0.7767
  0.7510  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127138.69134572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99135726
  PAW double counting   =     10837.60293744   -10862.62301440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1386.04207075
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93187163 eV

  energy without entropy =     -239.93187163  energy(sigma->0) =     -239.93187163


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




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


    POTLOK:  cpu time      0.4231: real time      0.4261
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.7054: real time     12.8056
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8359: real time      0.8415
    MIXING:  cpu time      0.0371: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time     14.0047: real time     14.1137

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2789198E-04  (-0.1257206E-05)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538966 magnetization 

 Broyden mixing:
  rms(total) = 0.65853E-03    rms(broyden)= 0.65853E-03
  rms(prec ) = 0.68678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7579
 48.4865 17.8008 10.6867  7.0900  4.0354  2.8038  2.5934  2.5934  2.4861  2.2919
  1.4947  1.4947  1.4092  1.4092  1.3497  1.3497  1.1662  1.0577  1.0577  0.6898
  0.6898  0.9444  0.9444  0.8509  0.8509  0.9278  0.8728  0.8728  0.7801  0.7801
  0.7451  0.7451  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.01748361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99179418
  PAW double counting   =     10837.93415247   -10862.95444675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1385.71618037
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93189952 eV

  energy without entropy =     -239.93189952  energy(sigma->0) =     -239.93189952


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




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


    POTLOK:  cpu time      0.4227: real time      0.4258
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     10.5064: real time     10.5866
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8442: real time      0.8499
    MIXING:  cpu time      0.0386: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time     11.8158: real time     11.9050

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1950366E-04  (-0.1862143E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538942 magnetization 

 Broyden mixing:
  rms(total) = 0.52654E-03    rms(broyden)= 0.52654E-03
  rms(prec ) = 0.55284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8183
 48.8950 19.5036 11.5434  7.9275  4.5952  2.9674  2.5044  2.5044  2.0123  2.0123
  1.7662  1.7662  1.5209  1.5209  1.2658  1.2658  1.3799  1.1944  1.1944  0.6898
  0.6898  0.9986  0.9378  0.9378  0.9077  0.9077  0.8588  0.8588  0.8485  0.8485
  0.7396  0.7396  0.7601  0.7601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.11095769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99168862
  PAW double counting   =     10837.85341633   -10862.87371840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1385.62261242
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93191903 eV

  energy without entropy =     -239.93191903  energy(sigma->0) =     -239.93191903


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4227
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.4659: real time      9.5405
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8379: real time      0.8433
    MIXING:  cpu time      0.0391: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     10.7659: real time     10.8493

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3282704E-04  (-0.5751038E-07)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538669 magnetization 

 Broyden mixing:
  rms(total) = 0.43144E-03    rms(broyden)= 0.43144E-03
  rms(prec ) = 0.45353E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0559
 49.0857 25.5378 13.4382  8.8472  5.1503  2.8874  2.7539  2.7539  2.3759  2.3759
  2.3074  1.5976  1.5976  1.3885  1.3885  1.3744  1.3744  1.1546  1.1546  0.6898
  0.6898  1.0043  1.0043  0.8504  0.8504  0.9029  0.9029  0.9251  0.9251  0.9072
  0.7479  0.7479  0.7931  0.7766  0.6938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.37521574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99160543
  PAW double counting   =     10837.93897792   -10862.95895741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1385.35862659
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93195185 eV

  energy without entropy =     -239.93195185  energy(sigma->0) =     -239.93195185


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4216
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.3440: real time     10.4241
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.8397: real time      0.8498
    MIXING:  cpu time      0.0380: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     11.6449: real time     11.7381

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3065478E-04  (-0.1819884E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538686 magnetization 

 Broyden mixing:
  rms(total) = 0.26255E-03    rms(broyden)= 0.26254E-03
  rms(prec ) = 0.28833E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0043
 49.0135 26.7149 13.6222  8.8748  5.1662  3.0186  3.0186  2.6749  2.2863  2.2863
  2.2568  1.6017  1.6017  1.3847  1.3847  1.4308  1.4308  1.1195  1.1195  1.0364
  1.0364  0.6898  0.6898  0.8539  0.8539  0.9475  0.9475  0.8733  0.8733  0.8898
  0.7684  0.7684  0.7702  0.7702  0.6894  0.6894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.57194312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99132441
  PAW double counting   =     10837.95427393   -10862.97412568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1385.16177660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93198251 eV

  energy without entropy =     -239.93198251  energy(sigma->0) =     -239.93198251


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4209
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      9.6983: real time      9.7700
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8362: real time      0.8420
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time     10.9998: real time     11.0805

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5847931E-05  (-0.4595253E-07)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538794 magnetization 

 Broyden mixing:
  rms(total) = 0.20950E-03    rms(broyden)= 0.20950E-03
  rms(prec ) = 0.23675E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1132
 47.7192 32.2711 13.8674  9.3209  5.3021  3.1430  3.1430  2.9276  2.5895  2.3242
  2.2466  2.2466  1.4836  1.4836  1.4054  1.4054  1.3474  1.3474  1.2197  1.2197
  0.6898  0.6898  1.0047  1.0047  0.9633  0.9322  0.9322  0.8639  0.8639  0.8450
  0.8450  0.8028  0.8028  0.7770  0.7386  0.7386  0.6812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.62204060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99130348
  PAW double counting   =     10837.89332317   -10862.91323182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1385.11160713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93198836 eV

  energy without entropy =     -239.93198836  energy(sigma->0) =     -239.93198836


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4225
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.5610: real time      8.6418
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8409: real time      0.8465
    MIXING:  cpu time      0.0425: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time      9.8676: real time      9.9569

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.8866691E-05  (-0.1692424E-07)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5538866 magnetization 

 Broyden mixing:
  rms(total) = 0.17760E-03    rms(broyden)= 0.17760E-03
  rms(prec ) = 0.20003E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4293
 51.4680 42.1856 14.5351  9.6161  5.7389  2.9837  2.9837  3.0627  3.0627  2.3243
  2.3243  1.9245  1.4814  1.4814  1.4291  1.4291  1.4071  1.4071  1.4185  0.6898
  0.6898  0.9664  0.9664  1.0242  1.0242  0.9699  0.9699  0.8546  0.8546  0.8897
  0.8365  0.8365  0.8038  0.8038  0.7428  0.7428  0.6920  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.77529032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99131776
  PAW double counting   =     10837.83461017   -10862.85458031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1384.95831906
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93199722 eV

  energy without entropy =     -239.93199722  energy(sigma->0) =     -239.93199722


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4290
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.3998: real time      9.4713
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8403: real time      0.8464
    MIXING:  cpu time      0.0433: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time     10.7128: real time     10.7935

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4020445E-05  (-0.1286235E-06)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539001 magnetization 

 Broyden mixing:
  rms(total) = 0.21884E-03    rms(broyden)= 0.21884E-03
  rms(prec ) = 0.23278E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.3253
 51.8532 41.8940 14.5028  9.6552  5.7450  3.1443  3.1443  3.0616  2.7901  2.3798
  2.3798  1.8447  1.4807  1.4807  1.4218  1.4218  1.4217  1.4217  1.4536  0.2219
  0.6898  0.6898  0.9537  0.9537  1.0200  1.0200  0.9600  0.9600  0.8542  0.8542
  0.8374  0.8374  0.8534  0.8534  0.7992  0.7415  0.7415  0.6739  0.6739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.83912543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99142425
  PAW double counting   =     10837.79774904   -10862.81775257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1384.89456108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93200124 eV

  energy without entropy =     -239.93200124  energy(sigma->0) =     -239.93200124


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4273
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.6435: real time      8.7110
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      9.0710: real time      9.1414

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6051232E-07  (-0.4582165E-07)
 number of electron     120.0000001 magnetization 
 augmentation part        3.5539001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.11270723
  Ewald energy   TEWEN  =    122740.43736911
  -Hartree energ DENC   =   -127139.84993744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99147260
  PAW double counting   =     10837.79425310   -10862.81427350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1384.88378060
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93200130 eV

  energy without entropy =     -239.93200130  energy(sigma->0) =     -239.93200130


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




 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 -58.8036       2 -58.8258       3 -58.8262       4 -58.8262       5 -58.8248
       6 -58.8251       7 -58.8036       8 -58.8258       9 -58.8235      10 -58.8235
      11 -58.8251      12 -58.8248      13 -42.4965      14 -42.4949      15 -42.4974
      16 -42.4978      17 -42.5284      18 -42.4949      19 -42.4978      20 -42.4974
      21 -42.4890      22 -42.5284      23 -42.4890      24 -42.4965      25 -72.4151
      26 -72.4139      27 -72.4165      28 -72.4165      29 -72.4139      30 -72.4160
      31 -72.4151      32 -72.4139      33 -72.4139      34 -72.4214      35 -72.4160
      36 -72.4214
 
 
 
 E-fermi :  -6.8610     XC(G=0):  -3.0464     alpha+bet : -2.0542

 Fermi energy:        -6.8609682697

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7263      2.00000
      2     -21.7096      2.00000
      3     -21.6852      2.00000
      4     -21.6547      2.00000
      5     -21.6205      2.00000
      6     -21.5861      2.00000
      7     -21.5542      2.00000
      8     -21.5269      2.00000
      9     -21.5052      2.00000
     10     -21.4891      2.00000
     11     -21.4780      2.00000
     12     -21.4730      2.00000
     13     -12.7368      2.00000
     14     -12.7293      2.00000
     15     -12.7205      2.00000
     16     -12.7102      2.00000
     17     -12.6984      2.00000
     18     -12.6861      2.00000
     19     -12.6814      2.00000
     20     -12.6762      2.00000
     21     -12.6729      2.00000
     22     -12.6685      2.00000
     23     -12.6668      2.00000
     24     -12.6651      2.00000
     25      -8.7834      2.00000
     26      -8.7828      2.00000
     27      -8.7778      2.00000
     28      -8.7762      2.00000
     29      -8.7643      2.00000
     30      -8.7389      2.00000
     31      -8.7027      2.00000
     32      -8.6605      2.00000
     33      -8.6177      2.00000
     34      -8.5790      2.00000
     35      -8.5485      2.00000
     36      -8.5306      2.00000
     37      -8.2039      2.00000
     38      -8.1457      2.00000
     39      -8.0544      2.00000
     40      -7.9345      2.00000
     41      -7.8132      2.00000
     42      -7.8126      2.00000
     43      -7.7992      2.00000
     44      -7.7929      2.00000
     45      -7.7880      2.00000
     46      -7.7455      2.00000
     47      -7.6760      2.00000
     48      -7.6388      2.00000
     49      -7.5817      2.00000
     50      -7.4817      2.00000
     51      -7.4674      2.00000
     52      -7.3410      2.00000
     53      -7.3315      2.00000
     54      -7.2149      2.00000
     55      -7.1969      2.00000
     56      -7.1056      2.00000
     57      -7.0851      2.00000
     58      -7.0319      2.00000
     59      -7.0016      2.00000
     60      -6.9515      2.00000
     61       0.3899      0.00000
     62       0.4579      0.00000
     63       0.5657      0.00000
     64       0.7092      0.00000
     65       0.7137      0.00000
     66       0.7284      0.00000
     67       0.7405      0.00000
     68       0.7897      0.00000
     69       0.7963      0.00000
     70       0.8450      0.00000
     71       0.8816      0.00000
     72       0.9105      0.00000
     73       1.0699      0.00000
     74       1.0742      0.00000
     75       1.2339      0.00000
     76       1.2766      0.00000
     77       1.3127      0.00000
     78       1.3778      0.00000
     79       1.4773      0.00000
     80       1.5237      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7010      2.00000
      2     -21.6863      2.00000
      3     -21.6652      2.00000
      4     -21.6390      2.00000
      5     -21.6101      2.00000
      6     -21.5815      2.00000
      7     -21.5556      2.00000
      8     -21.5341      2.00000
      9     -21.5178      2.00000
     10     -21.5062      2.00000
     11     -21.4985      2.00000
     12     -21.4957      2.00000
     13     -12.7367      2.00000
     14     -12.7275      2.00000
     15     -12.7165      2.00000
     16     -12.7043      2.00000
     17     -12.6916      2.00000
     18     -12.6908      2.00000
     19     -12.6799      2.00000
     20     -12.6781      2.00000
     21     -12.6679      2.00000
     22     -12.6660      2.00000
     23     -12.6603      2.00000
     24     -12.6595      2.00000
     25      -8.8393      2.00000
     26      -8.8091      2.00000
     27      -8.7717      2.00000
     28      -8.7432      2.00000
     29      -8.7307      2.00000
     30      -8.7181      2.00000
     31      -8.6965      2.00000
     32      -8.6707      2.00000
     33      -8.6445      2.00000
     34      -8.6222      2.00000
     35      -8.6053      2.00000
     36      -8.5972      2.00000
     37      -8.2191      2.00000
     38      -8.2161      2.00000
     39      -8.1426      2.00000
     40      -8.1371      2.00000
     41      -8.0524      2.00000
     42      -8.0365      2.00000
     43      -7.9219      2.00000
     44      -7.8019      2.00000
     45      -7.6972      2.00000
     46      -7.6885      2.00000
     47      -7.5831      2.00000
     48      -7.5797      2.00000
     49      -7.4617      2.00000
     50      -7.4562      2.00000
     51      -7.3372      2.00000
     52      -7.3333      2.00000
     53      -7.2245      2.00000
     54      -7.2091      2.00000
     55      -7.1250      2.00000
     56      -7.0983      2.00000
     57      -7.0294      2.00000
     58      -7.0179      2.00000
     59      -6.9726      2.00000
     60      -6.9723      2.00000
     61       0.3444      0.00000
     62       0.3485      0.00000
     63       0.4010      0.00000
     64       0.4071      0.00000
     65       0.4584      0.00000
     66       0.4889      0.00000
     67       0.6102      0.00000
     68       0.7512      0.00000
     69       0.8721      0.00000
     70       0.9482      0.00000
     71       1.0112      0.00000
     72       1.0269      0.00000
     73       1.1601      0.00000
     74       1.1728      0.00000
     75       1.3316      0.00000
     76       1.3503      0.00000
     77       1.4792      0.00000
     78       1.5355      0.00000
     79       1.5708      0.00000
     80       1.6430      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.6358      2.00000
      2     -21.6266      2.00000
      3     -21.6143      2.00000
      4     -21.5999      2.00000
      5     -21.5851      2.00000
      6     -21.5721      2.00000
      7     -21.5626      2.00000
      8     -21.5581      2.00000
      9     -21.5572      2.00000
     10     -21.5564      2.00000
     11     -21.5472      2.00000
     12     -21.5472      2.00000
     13     -12.7309      2.00000
     14     -12.7200      2.00000
     15     -12.7124      2.00000
     16     -12.7087      2.00000
     17     -12.6962      2.00000
     18     -12.6939      2.00000
     19     -12.6764      2.00000
     20     -12.6758      2.00000
     21     -12.6585      2.00000
     22     -12.6584      2.00000
     23     -12.6477      2.00000
     24     -12.6476      2.00000
     25      -8.8555      2.00000
     26      -8.8233      2.00000
     27      -8.7746      2.00000
     28      -8.7473      2.00000
     29      -8.7385      2.00000
     30      -8.7261      2.00000
     31      -8.7131      2.00000
     32      -8.7083      2.00000
     33      -8.6822      2.00000
     34      -8.6544      2.00000
     35      -8.6426      2.00000
     36      -8.6213      2.00000
     37      -8.4068      2.00000
     38      -8.3978      2.00000
     39      -8.2865      2.00000
     40      -8.2735      2.00000
     41      -8.1243      2.00000
     42      -8.1150      2.00000
     43      -7.9361      2.00000
     44      -7.9351      2.00000
     45      -7.7518      2.00000
     46      -7.7372      2.00000
     47      -7.5703      2.00000
     48      -7.5238      2.00000
     49      -7.3815      2.00000
     50      -7.3797      2.00000
     51      -7.2420      2.00000
     52      -7.2419      2.00000
     53      -7.1318      2.00000
     54      -7.1317      2.00000
     55      -7.0496      2.00000
     56      -7.0487      2.00000
     57      -6.9920      2.00000
     58      -6.9912      2.00000
     59      -6.9587      2.00000
     60      -6.9585      2.00000
     61       0.1267      0.00000
     62       0.1289      0.00000
     63       0.2258      0.00000
     64       0.2343      0.00000
     65       0.3767      0.00000
     66       0.3950      0.00000
     67       0.5615      0.00000
     68       0.5928      0.00000
     69       0.7399      0.00000
     70       0.8089      0.00000
     71       0.9779      0.00000
     72       1.1315      0.00000
     73       1.2593      0.00000
     74       1.3070      0.00000
     75       1.4345      0.00000
     76       1.5010      0.00000
     77       1.6258      0.00000
     78       1.6268      0.00000
     79       1.7564      0.00000
     80       1.7607      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.6851      2.00000
      2     -21.6703      2.00000
      3     -21.6491      2.00000
      4     -21.6228      2.00000
      5     -21.5937      2.00000
      6     -21.5648      2.00000
      7     -21.5387      2.00000
      8     -21.5171      2.00000
      9     -21.5005      2.00000
     10     -21.4889      2.00000
     11     -21.4811      2.00000
     12     -21.4782      2.00000
     13     -12.9795      2.00000
     14     -12.9738      2.00000
     15     -12.9681      2.00000
     16     -12.9623      2.00000
     17     -12.9581      2.00000
     18     -12.9547      2.00000
     19     -12.9489      2.00000
     20     -12.9455      2.00000
     21     -12.9400      2.00000
     22     -12.9372      2.00000
     23     -12.9349      2.00000
     24     -12.9337      2.00000
     25      -8.3533      2.00000
     26      -8.3527      2.00000
     27      -8.3314      2.00000
     28      -8.3278      2.00000
     29      -8.3097      2.00000
     30      -8.3067      2.00000
     31      -8.2864      2.00000
     32      -8.2508      2.00000
     33      -8.2132      2.00000
     34      -8.1783      2.00000
     35      -8.1500      2.00000
     36      -8.1330      2.00000
     37      -8.0700      2.00000
     38      -8.0180      2.00000
     39      -7.9372      2.00000
     40      -7.8321      2.00000
     41      -7.7098      2.00000
     42      -7.7086      2.00000
     43      -7.7083      2.00000
     44      -7.6973      2.00000
     45      -7.6842      2.00000
     46      -7.6471      2.00000
     47      -7.5900      2.00000
     48      -7.5792      2.00000
     49      -7.5144      2.00000
     50      -7.4492      2.00000
     51      -7.4233      2.00000
     52      -7.3284      2.00000
     53      -7.3219      2.00000
     54      -7.2236      2.00000
     55      -7.2193      2.00000
     56      -7.1392      2.00000
     57      -7.1292      2.00000
     58      -7.0780      2.00000
     59      -7.0680      2.00000
     60      -7.0425      2.00000
     61       0.2450      0.00000
     62       0.2590      0.00000
     63       0.2729      0.00000
     64       0.3100      0.00000
     65       0.3132      0.00000
     66       0.3641      0.00000
     67       0.3790      0.00000
     68       0.4161      0.00000
     69       0.4714      0.00000
     70       0.5297      0.00000
     71       0.5544      0.00000
     72       0.5900      0.00000
     73       0.6663      0.00000
     74       0.7317      0.00000
     75       0.7658      0.00000
     76       0.8906      0.00000
     77       1.0252      0.00000
     78       1.0574      0.00000
     79       1.2202      0.00000
     80       1.2810      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.6638      2.00000
      2     -21.6508      2.00000
      3     -21.6324      2.00000
      4     -21.6097      2.00000
      5     -21.5850      2.00000
      6     -21.5609      2.00000
      7     -21.5397      2.00000
      8     -21.5228      2.00000
      9     -21.5105      2.00000
     10     -21.5024      2.00000
     11     -21.4971      2.00000
     12     -21.4959      2.00000
     13     -12.9843      2.00000
     14     -12.9763      2.00000
     15     -12.9680      2.00000
     16     -12.9677      2.00000
     17     -12.9575      2.00000
     18     -12.9566      2.00000
     19     -12.9447      2.00000
     20     -12.9430      2.00000
     21     -12.9324      2.00000
     22     -12.9308      2.00000
     23     -12.9251      2.00000
     24     -12.9244      2.00000
     25      -8.4026      2.00000
     26      -8.3685      2.00000
     27      -8.3301      2.00000
     28      -8.3289      2.00000
     29      -8.3251      2.00000
     30      -8.3064      2.00000
     31      -8.2954      2.00000
     32      -8.2689      2.00000
     33      -8.2456      2.00000
     34      -8.2243      2.00000
     35      -8.2070      2.00000
     36      -8.1975      2.00000
     37      -8.0740      2.00000
     38      -8.0660      2.00000
     39      -7.9932      2.00000
     40      -7.9797      2.00000
     41      -7.8972      2.00000
     42      -7.8929      2.00000
     43      -7.7902      2.00000
     44      -7.6891      2.00000
     45      -7.6050      2.00000
     46      -7.6017      2.00000
     47      -7.5147      2.00000
     48      -7.5102      2.00000
     49      -7.4203      2.00000
     50      -7.4146      2.00000
     51      -7.3265      2.00000
     52      -7.3214      2.00000
     53      -7.2420      2.00000
     54      -7.2292      2.00000
     55      -7.1623      2.00000
     56      -7.1513      2.00000
     57      -7.0950      2.00000
     58      -7.0895      2.00000
     59      -7.0529      2.00000
     60      -7.0526      2.00000
     61       0.1063      0.00000
     62       0.1101      0.00000
     63       0.1777      0.00000
     64       0.1808      0.00000
     65       0.2401      0.00000
     66       0.2479      0.00000
     67       0.2835      0.00000
     68       0.4041      0.00000
     69       0.5105      0.00000
     70       0.5977      0.00000
     71       0.6676      0.00000
     72       0.7037      0.00000
     73       0.7264      0.00000
     74       0.7368      0.00000
     75       0.8622      0.00000
     76       0.8909      0.00000
     77       1.0528      0.00000
     78       1.0555      0.00000
     79       1.2021      0.00000
     80       1.2294      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.6097      2.00000
      2     -21.6012      2.00000
      3     -21.5902      2.00000
      4     -21.5774      2.00000
      5     -21.5645      2.00000
      6     -21.5535      2.00000
      7     -21.5461      2.00000
      8     -21.5461      2.00000
      9     -21.5438      2.00000
     10     -21.5432      2.00000
     11     -21.5321      2.00000
     12     -21.5321      2.00000
     13     -12.9901      2.00000
     14     -12.9841      2.00000
     15     -12.9770      2.00000
     16     -12.9722      2.00000
     17     -12.9590      2.00000
     18     -12.9559      2.00000
     19     -12.9385      2.00000
     20     -12.9368      2.00000
     21     -12.9197      2.00000
     22     -12.9190      2.00000
     23     -12.9083      2.00000
     24     -12.9081      2.00000
     25      -8.4335      2.00000
     26      -8.4079      2.00000
     27      -8.3702      2.00000
     28      -8.3408      2.00000
     29      -8.3407      2.00000
     30      -8.3379      2.00000
     31      -8.3356      2.00000
     32      -8.3314      2.00000
     33      -8.3258      2.00000
     34      -8.3156      2.00000
     35      -8.2332      2.00000
     36      -8.2332      2.00000
     37      -8.1691      2.00000
     38      -8.1636      2.00000
     39      -8.0798      2.00000
     40      -8.0677      2.00000
     41      -7.9525      2.00000
     42      -7.9415      2.00000
     43      -7.7974      2.00000
     44      -7.7938      2.00000
     45      -7.6398      2.00000
     46      -7.6318      2.00000
     47      -7.4906      2.00000
     48      -7.4634      2.00000
     49      -7.3474      2.00000
     50      -7.3448      2.00000
     51      -7.2435      2.00000
     52      -7.2431      2.00000
     53      -7.1693      2.00000
     54      -7.1689      2.00000
     55      -7.1191      2.00000
     56      -7.1185      2.00000
     57      -7.0854      2.00000
     58      -7.0848      2.00000
     59      -7.0650      2.00000
     60      -7.0649      2.00000
     61      -0.0258      0.00000
     62      -0.0228      0.00000
     63       0.0503      0.00000
     64       0.0621      0.00000
     65       0.1586      0.00000
     66       0.1832      0.00000
     67       0.2690      0.00000
     68       0.3086      0.00000
     69       0.3390      0.00000
     70       0.4320      0.00000
     71       0.5458      0.00000
     72       0.6604      0.00000
     73       0.9005      0.00000
     74       0.9079      0.00000
     75       0.9542      0.00000
     76       1.0186      0.00000
     77       1.1021      0.00000
     78       1.1732      0.00000
     79       1.2391      0.00000
     80       1.2428      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.5924      2.00000
      2     -21.5831      2.00000
      3     -21.5707      2.00000
      4     -21.5561      2.00000
      5     -21.5411      2.00000
      6     -21.5279      2.00000
      7     -21.5181      2.00000
      8     -21.5132      2.00000
      9     -21.5124      2.00000
     10     -21.5115      2.00000
     11     -21.5020      2.00000
     12     -21.5020      2.00000
     13     -13.3227      2.00000
     14     -13.3206      2.00000
     15     -13.3172      2.00000
     16     -13.3163      2.00000
     17     -13.3098      2.00000
     18     -13.3096      2.00000
     19     -13.3013      2.00000
     20     -13.3012      2.00000
     21     -13.2938      2.00000
     22     -13.2935      2.00000
     23     -13.2901      2.00000
     24     -13.2900      2.00000
     25      -7.8013      2.00000
     26      -7.7997      2.00000
     27      -7.7603      2.00000
     28      -7.7544      2.00000
     29      -7.7242      2.00000
     30      -7.7027      2.00000
     31      -7.6921      2.00000
     32      -7.6921      2.00000
     33      -7.6447      2.00000
     34      -7.6391      2.00000
     35      -7.6263      2.00000
     36      -7.5864      2.00000
     37      -7.5862      2.00000
     38      -7.5693      2.00000
     39      -7.5456      2.00000
     40      -7.5303      2.00000
     41      -7.5234      2.00000
     42      -7.4631      2.00000
     43      -7.4438      2.00000
     44      -7.4319      2.00000
     45      -7.4185      2.00000
     46      -7.4113      2.00000
     47      -7.4034      2.00000
     48      -7.3851      2.00000
     49      -7.3718      2.00000
     50      -7.3635      2.00000
     51      -7.3453      2.00000
     52      -7.3398      2.00000
     53      -7.3302      2.00000
     54      -7.3222      2.00000
     55      -7.3213      2.00000
     56      -7.3148      2.00000
     57      -7.2881      2.00000
     58      -7.2587      2.00000
     59      -7.2281      2.00000
     60      -7.2041      2.00000
     61      -0.3675      0.00000
     62      -0.3531      0.00000
     63      -0.2641      0.00000
     64      -0.2088      0.00000
     65      -0.1007      0.00000
     66       0.0130      0.00000
     67       0.1116      0.00000
     68       0.2281      0.00000
     69       0.2311      0.00000
     70       0.2467      0.00000
     71       0.2539      0.00000
     72       0.2680      0.00000
     73       0.2781      0.00000
     74       0.2834      0.00000
     75       0.3363      0.00000
     76       0.3484      0.00000
     77       0.4182      0.00000
     78       0.5133      0.00000
     79       0.5173      0.00000
     80       0.5977      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.5826      2.00000
      2     -21.5741      2.00000
      3     -21.5630      2.00000
      4     -21.5501      2.00000
      5     -21.5371      2.00000
      6     -21.5260      2.00000
      7     -21.5185      2.00000
      8     -21.5182      2.00000
      9     -21.5159      2.00000
     10     -21.5154      2.00000
     11     -21.5040      2.00000
     12     -21.5040      2.00000
     13     -13.3312      2.00000
     14     -13.3293      2.00000
     15     -13.3222      2.00000
     16     -13.3212      2.00000
     17     -13.3106      2.00000
     18     -13.3103      2.00000
     19     -13.2975      2.00000
     20     -13.2974      2.00000
     21     -13.2856      2.00000
     22     -13.2855      2.00000
     23     -13.2791      2.00000
     24     -13.2790      2.00000
     25      -7.8311      2.00000
     26      -7.8293      2.00000
     27      -7.7964      2.00000
     28      -7.7884      2.00000
     29      -7.7821      2.00000
     30      -7.7736      2.00000
     31      -7.7462      2.00000
     32      -7.7118      2.00000
     33      -7.6951      2.00000
     34      -7.6608      2.00000
     35      -7.6488      2.00000
     36      -7.6427      2.00000
     37      -7.6252      2.00000
     38      -7.5976      2.00000
     39      -7.5878      2.00000
     40      -7.5365      2.00000
     41      -7.5262      2.00000
     42      -7.4858      2.00000
     43      -7.4591      2.00000
     44      -7.4183      2.00000
     45      -7.3950      2.00000
     46      -7.3889      2.00000
     47      -7.3597      2.00000
     48      -7.3577      2.00000
     49      -7.3487      2.00000
     50      -7.3430      2.00000
     51      -7.3372      2.00000
     52      -7.3367      2.00000
     53      -7.3299      2.00000
     54      -7.3283      2.00000
     55      -7.3115      2.00000
     56      -7.3005      2.00000
     57      -7.2718      2.00000
     58      -7.2692      2.00000
     59      -7.2477      2.00000
     60      -7.2238      2.00000
     61      -0.2589      0.00000
     62      -0.2550      0.00000
     63      -0.1658      0.00000
     64      -0.1526      0.00000
     65      -0.0211      0.00000
     66      -0.0030      0.00000
     67       0.0701      0.00000
     68       0.0936      0.00000
     69       0.1155      0.00000
     70       0.1375      0.00000
     71       0.1730      0.00000
     72       0.2043      0.00000
     73       0.2518      0.00000
     74       0.2792      0.00000
     75       0.3585      0.00000
     76       0.3655      0.00000
     77       0.3730      0.00000
     78       0.4261      0.00000
     79       0.4680      0.00000
     80       0.5210      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.5591      2.00000
      2     -21.5526      2.00000
      3     -21.5449      2.00000
      4     -21.5365      2.00000
      5     -21.5343      2.00000
      6     -21.5307      2.00000
      7     -21.5281      2.00000
      8     -21.5261      2.00000
      9     -21.5234      2.00000
     10     -21.5231      2.00000
     11     -21.5074      2.00000
     12     -21.5074      2.00000
     13     -13.3448      2.00000
     14     -13.3441      2.00000
     15     -13.3306      2.00000
     16     -13.3303      2.00000
     17     -13.3119      2.00000
     18     -13.3119      2.00000
     19     -13.2911      2.00000
     20     -13.2909      2.00000
     21     -13.2722      2.00000
     22     -13.2720      2.00000
     23     -13.2606      2.00000
     24     -13.2605      2.00000
     25      -7.9044      2.00000
     26      -7.9028      2.00000
     27      -7.8626      2.00000
     28      -7.8564      2.00000
     29      -7.8255      2.00000
     30      -7.8236      2.00000
     31      -7.8227      2.00000
     32      -7.7967      2.00000
     33      -7.7686      2.00000
     34      -7.7584      2.00000
     35      -7.7077      2.00000
     36      -7.7063      2.00000
     37      -7.5837      2.00000
     38      -7.5806      2.00000
     39      -7.5410      2.00000
     40      -7.5369      2.00000
     41      -7.4929      2.00000
     42      -7.4921      2.00000
     43      -7.4704      2.00000
     44      -7.4602      2.00000
     45      -7.4133      2.00000
     46      -7.4025      2.00000
     47      -7.3986      2.00000
     48      -7.3885      2.00000
     49      -7.3644      2.00000
     50      -7.3420      2.00000
     51      -7.3404      2.00000
     52      -7.3309      2.00000
     53      -7.3008      2.00000
     54      -7.2975      2.00000
     55      -7.2812      2.00000
     56      -7.2776      2.00000
     57      -7.2705      2.00000
     58      -7.2684      2.00000
     59      -7.2433      2.00000
     60      -7.2298      2.00000
     61      -0.1437      0.00000
     62      -0.1209      0.00000
     63      -0.1102      0.00000
     64      -0.1079      0.00000
     65      -0.0735      0.00000
     66      -0.0482      0.00000
     67      -0.0436      0.00000
     68      -0.0204      0.00000
     69      -0.0012      0.00000
     70       0.0111      0.00000
     71       0.0303      0.00000
     72       0.0385      0.00000
     73       0.2639      0.00000
     74       0.3087      0.00000
     75       0.3290      0.00000
     76       0.3934      0.00000
     77       0.4491      0.00000
     78       0.4595      0.00000
     79       0.5105      0.00000
     80       0.5269      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
 10.262  13.648   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.648  18.150   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.369  -0.000  -0.000   8.545   0.000   0.000
 -0.005  -0.006  -0.000  -4.399   0.000   0.000   8.591  -0.000
 -0.000  -0.000  -0.000   0.000  -4.368   0.000  -0.000   8.545
 -0.000  -0.000   8.545   0.000   0.000 -18.851  -0.000  -0.000
  0.019   0.025   0.000   8.591  -0.000  -0.000 -18.917   0.000
  0.000   0.000   0.000  -0.000   8.545  -0.000   0.000 -18.851
 total augmentation occupancy for first ion, spin component:           1
  8.585  -3.838   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.838   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   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      0.8432: real time      0.8492
    FORLOC:  cpu time      0.0926: real time      0.0930
    FORNL :  cpu time      2.2057: real time      2.2202
    STRESS:  cpu time      9.3129: real time      9.3845
    FORCOR:  cpu time      0.4801: real time      0.4830
    FORHAR:  cpu time      0.1954: real time      0.1964
    MIXING:  cpu time      0.0474: real time      0.0477
    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)   -2.29186

 E6    (eV) :    -1.7110
 E8    (eV) :    -0.5808
 % E8        : 25.34
    FORVDW:  cpu time      0.1178: real time      0.1182

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    51.11271    51.11271    51.11271
  Ewald  ************123331.42219126990.33694    -0.00000     0.00000    -0.00000
  Hartree************125403.36529126468.92616    -0.00000    -0.00000    -0.00000
  E(xc)    -470.19528  -469.93121  -452.27339     0.00000     0.00000    -0.00000
  Local  250794.83390************************    -0.00000    -0.00000    -0.00000
  n-local  -167.22109  -167.27848  -231.53561    -0.00000     0.00844     0.00000
  augment     7.15994     7.18535     6.40461    -0.00000     0.00000     0.00000
  Kinetic  2100.59471  2100.32116  1733.82321     0.00000     0.14499    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.69647    -2.85608    -2.56113     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09765     0.00782     0.03085     0.00000     0.00000     0.00000
  in kB       0.12474     0.00999     0.03941     0.00000     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1254.32
      direct lattice vectors                 reciprocal lattice vectors
    62.102465341  0.000000000  0.000000000     0.016102420  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    62.102465341  4.756604528  4.246223031     0.016102420  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+04 0.668E-13 -.137E+03   -.118E+04 -.285E-14 0.143E+03   -.445E-01 0.210E-19 -.672E+01   -.664E-03 0.909E-14 0.117E-02
   -.329E+03 -.136E-10 -.133E+03   0.329E+03 0.787E-14 0.140E+03   -.656E-04 -.554E-19 -.686E+01   0.261E-02 0.184E-13 -.453E-03
   -.110E+03 -.247E-13 -.133E+03   0.110E+03 -.259E-14 0.140E+03   -.216E-04 0.260E-18 -.686E+01   0.702E-03 0.122E-13 -.268E-03
   0.110E+03 0.166E-11 -.133E+03   -.110E+03 0.929E-14 0.140E+03   0.216E-04 -.295E-18 -.686E+01   -.702E-03 0.930E-14 -.268E-03
   -.548E+03 0.845E-13 -.133E+03   0.548E+03 -.225E-14 0.140E+03   -.817E-04 -.849E-19 -.686E+01   0.466E-02 0.230E-15 -.808E-03
   -.989E+03 -.716E-13 -.133E+03   0.989E+03 0.532E-15 0.140E+03   0.232E-02 -.332E-18 -.687E+01   0.357E-02 0.732E-14 0.915E-03
   -.118E+04 0.163E-10 -.137E+03   0.118E+04 0.712E-14 0.143E+03   0.445E-01 -.222E-19 -.672E+01   0.664E-03 -.998E-15 0.117E-02
   0.329E+03 0.377E-13 -.133E+03   -.329E+03 0.566E-15 0.140E+03   0.656E-04 0.112E-18 -.686E+01   -.261E-02 0.104E-15 -.453E-03
   -.767E+03 -.153E-10 -.133E+03   0.767E+03 0.110E-13 0.140E+03   -.471E-03 -.105E-19 -.686E+01   0.515E-02 0.855E-14 0.136E-03
   0.767E+03 0.906E-13 -.133E+03   -.767E+03 -.157E-14 0.140E+03   0.471E-03 -.774E-19 -.686E+01   -.515E-02 0.341E-14 0.136E-03
   0.989E+03 0.543E-11 -.133E+03   -.989E+03 0.117E-13 0.140E+03   -.232E-02 0.292E-18 -.687E+01   -.357E-02 0.980E-14 0.915E-03
   0.548E+03 -.815E-11 -.133E+03   -.548E+03 0.111E-13 0.140E+03   0.817E-04 -.147E-18 -.686E+01   -.466E-02 0.771E-14 -.808E-03
   -.137E+03 0.523E-13 -.325E+02   0.137E+03 0.290E-16 0.385E+02   -.894E-04 0.794E-21 -.603E+01   0.115E-02 0.248E-15 -.199E-03
   -.192E+03 -.857E-12 -.325E+02   0.192E+03 0.104E-14 0.385E+02   -.982E-04 0.241E-20 -.603E+01   0.128E-02 0.187E-14 -.215E-04
   -.822E+02 -.859E-12 -.325E+02   0.822E+02 0.611E-15 0.385E+02   -.144E-04 -.359E-20 -.603E+01   0.633E-03 0.313E-14 -.106E-03
   -.274E+02 0.598E-14 -.325E+02   0.274E+02 0.204E-14 0.385E+02   -.424E-05 -.347E-21 -.603E+01   0.166E-03 0.127E-14 -.100E-03
   0.297E+03 0.120E-13 -.331E+02   -.297E+03 0.245E-14 0.391E+02   -.152E-01 0.844E-20 -.602E+01   -.159E-03 0.817E-15 0.173E-03
   0.192E+03 0.209E-13 -.325E+02   -.192E+03 0.369E-15 0.385E+02   0.982E-04 0.200E-21 -.603E+01   -.128E-02 -.975E-15 -.215E-04
   0.274E+02 -.359E-13 -.325E+02   -.274E+02 0.157E-15 0.385E+02   0.424E-05 -.109E-20 -.603E+01   -.166E-03 0.253E-15 -.100E-03
   0.822E+02 -.896E-14 -.325E+02   -.822E+02 0.298E-15 0.385E+02   0.144E-04 0.411E-20 -.603E+01   -.633E-03 -.136E-14 -.106E-03
   0.247E+03 0.781E-12 -.324E+02   -.247E+03 0.386E-15 0.384E+02   0.281E-02 0.393E-20 -.603E+01   -.899E-03 0.388E-15 0.706E-04
   -.297E+03 0.236E-11 -.331E+02   0.297E+03 0.166E-15 0.391E+02   0.152E-01 -.101E-19 -.602E+01   0.159E-03 -.355E-15 0.173E-03
   -.247E+03 0.120E-13 -.324E+02   0.247E+03 -.151E-15 0.384E+02   -.281E-02 -.138E-20 -.603E+01   0.899E-03 0.178E-14 0.706E-04
   0.137E+03 -.171E-11 -.325E+02   -.137E+03 0.827E-15 0.385E+02   0.894E-04 -.230E-20 -.603E+01   -.115E-02 0.667E-15 -.199E-03
   -.685E+03 0.641E-14 0.141E+03   0.685E+03 0.715E-14 -.179E+03   -.101E-02 -.177E-18 0.372E+02   0.601E-02 -.147E-13 0.127E-02
   -.959E+03 -.506E-12 0.141E+03   0.959E+03 -.179E-13 -.179E+03   -.197E-02 -.125E-18 0.372E+02   0.660E-02 0.791E-17 0.622E-04
   0.137E+03 0.485E-11 0.141E+03   -.137E+03 -.173E-13 -.179E+03   0.233E-03 -.101E-18 0.372E+02   -.881E-03 -.626E-15 0.467E-03
   -.137E+03 0.480E-13 0.141E+03   0.137E+03 0.334E-14 -.179E+03   -.233E-03 0.337E-19 0.372E+02   0.881E-03 0.478E-15 0.467E-03
   -.124E+04 -.716E-13 0.141E+03   0.124E+04 -.311E-14 -.178E+03   0.327E-01 -.522E-19 0.372E+02   0.455E-02 -.372E-14 -.520E-03
   0.411E+03 0.578E-14 0.141E+03   -.411E+03 0.689E-14 -.179E+03   0.705E-03 -.199E-19 0.372E+02   -.338E-02 -.886E-14 0.609E-03
   0.685E+03 -.285E-11 0.141E+03   -.685E+03 -.175E-13 -.179E+03   0.101E-02 -.411E-19 0.372E+02   -.601E-02 0.963E-14 0.127E-02
   0.959E+03 0.102E-12 0.141E+03   -.959E+03 0.710E-14 -.179E+03   0.197E-02 -.998E-19 0.372E+02   -.660E-02 0.483E-15 0.622E-04
   0.124E+04 0.608E-11 0.141E+03   -.124E+04 -.142E-13 -.178E+03   -.327E-01 -.798E-19 0.372E+02   -.455E-02 0.932E-14 -.520E-03
   0.148E+04 -.714E-13 0.145E+03   -.148E+04 -.629E-14 -.182E+03   0.606E-01 0.464E-19 0.373E+02   -.883E-03 0.248E-14 -.101E-02
   -.411E+03 -.349E-12 0.141E+03   0.411E+03 -.192E-13 -.179E+03   -.705E-03 -.869E-19 0.372E+02   0.338E-02 0.107E-13 0.609E-03
   -.148E+04 0.331E-10 0.145E+03   0.148E+04 -.421E-14 -.182E+03   -.606E-01 0.306E-19 0.373E+02   0.883E-03 -.116E-13 -.101E-02
 -----------------------------------------------------------------------------------------------
   -.337E-10 0.267E-10 -.293E+03   -.227E-12 -.172E-13 -.540E-12   0.000E+00 -.101E-17 0.293E+03   0.112E-09 0.866E-13 0.277E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005441     -0.000000     -0.053942
     34.06521      2.37830      2.18482        -0.000155      0.000000     -0.000028
     32.05589      0.00000      0.06171        -0.000049      0.000000     -0.000163
     30.04658      2.37830      2.18482         0.000049      0.000000     -0.000163
     36.07452      0.00000      0.06171        -0.000529      0.000000      0.000229
     40.09315      0.00000      0.06171        -0.003378     -0.000000      0.008953
     42.10247      2.37830      2.18482         0.005441     -0.000000     -0.053942
     28.03726      0.00000      0.06171         0.000155      0.000000     -0.000028
     38.08384      2.37830      2.18482        -0.002123      0.000000     -0.000605
     24.01863      0.00000      0.06171         0.002123      0.000000     -0.000605
     22.00932      2.37830      2.18482         0.003378     -0.000000      0.008953
     26.02795      2.37830      2.18482         0.000529      0.000000      0.000229
     36.07452      0.00000      1.15413        -0.000045      0.000000      0.000487
     38.08384      2.37830      3.27724        -0.000546      0.000000      0.000385
     34.06521      2.37830      3.27724         0.000062      0.000000      0.000463
     32.05589      0.00000      1.15413         0.000017      0.000000      0.000462
     20.00000      0.00000      1.15413         0.000761      0.000000      0.038874
     24.01863      0.00000      1.15413         0.000546      0.000000      0.000385
     30.04658      2.37830      3.27724        -0.000017      0.000000      0.000462
     28.03726      0.00000      1.15413        -0.000062      0.000000      0.000463
     22.00932      2.37830      3.27724         0.001473      0.000000     -0.000745
     42.10247      2.37830      3.27724        -0.000761      0.000000      0.038874
     40.09315      0.00000      1.15413        -0.001473      0.000000     -0.000745
     26.02795      2.37830      3.27724         0.000045      0.000000      0.000487
     36.07452      0.00000      3.14801        -0.000786      0.000000     -0.000643
     38.08384      2.37830      1.02490        -0.002332      0.000000      0.000007
     30.04658      2.37830      1.02490         0.000163     -0.000000     -0.000217
     32.05589      0.00000      3.14801        -0.000163     -0.000000     -0.000217
     40.09315      0.00000      3.14801        -0.004052     -0.000000     -0.006840
     28.03726      0.00000      3.14801         0.000420      0.000000     -0.000353
     26.02795      2.37830      1.02490         0.000786      0.000000     -0.000643
     24.01863      0.00000      3.14801         0.002332      0.000000      0.000007
     22.00932      2.37830      1.02490         0.004052     -0.000000     -0.006840
     20.00000      0.00000      3.14801        -0.014958     -0.000000      0.013678
     34.06521      2.37830      1.02490        -0.000420      0.000000     -0.000353
     42.10247      2.37830      1.02490         0.014958     -0.000000      0.013678
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001919


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -242.22386168 eV

  energy  without entropy=     -242.22386168  energy(sigma->0) =     -242.22386168
 


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


    POTLOK:  cpu time      0.4297: real time      0.4326


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


 writing wavefunctions
     LOOP+:  cpu time    582.9972: real time    587.9991
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   215780. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44384. kBytes
   fftplans  :      31343. kBytes
   grid      :      54362. kBytes
   one-center:         27. kBytes
   wavefun   :      55664. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      608.013
                            User time (sec):      574.237
                          System time (sec):       33.776
                         Elapsed time (sec):      615.186
  
                   Maximum memory used (kb):      599952.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       318434
                          Major page faults:          112
                 Voluntary context switches:         2465
