 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:04:00
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (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=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  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  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049986  0.000000  0.000000      2.000000
  0.099973  0.000000  0.000000      2.000000
  0.000000  0.046420  0.000000      2.000000
  0.049986  0.046420  0.000000      2.000000
  0.099973  0.046420  0.000000      2.000000
 -0.099973  0.046420  0.000000      2.000000
 -0.049986  0.046420  0.000000      2.000000
  0.000000  0.092841  0.000000      2.000000
  0.049986  0.092841  0.000000      2.000000
  0.099973  0.092841  0.000000      2.000000
 -0.099973  0.092841  0.000000      2.000000
 -0.049986  0.092841  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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-06   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   =      3    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 =****** mass=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  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 =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (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
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 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            8
 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  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.040
   0.04998632  0.00000000  0.00000000       0.080
   0.09997264  0.00000000  0.00000000       0.080
   0.00000000  0.04642040  0.00000000       0.080
   0.04998632  0.04642040  0.00000000       0.080
   0.09997264  0.04642040  0.00000000       0.080
  -0.09997264  0.04642040  0.00000000       0.080
  -0.04998632  0.04642040  0.00000000       0.080
   0.00000000  0.09284080  0.00000000       0.080
   0.04998632  0.09284080  0.00000000       0.080
   0.09997264  0.09284080  0.00000000       0.080
  -0.09997264  0.09284080  0.00000000       0.080
  -0.04998632  0.09284080  0.00000000       0.080
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:   26519
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:   26512
 k-point  4 :   0.0000 0.2000 0.0000  plane waves:   26628
 k-point  5 :   0.2000 0.2000 0.0000  plane waves:   26559
 k-point  6 :   0.4000 0.2000 0.0000  plane waves:   26536
 k-point  7 :  -0.4000 0.2000 0.0000  plane waves:   26536
 k-point  8 :  -0.2000 0.2000 0.0000  plane waves:   26559
 k-point  9 :   0.0000 0.4000 0.0000  plane waves:   26572
 k-point 10 :   0.2000 0.4000 0.0000  plane waves:   26589
 k-point 11 :   0.4000 0.4000 0.0000  plane waves:   26638
 k-point 12 :  -0.4000 0.4000 0.0000  plane waves:   26638
 k-point 13 :  -0.2000 0.4000 0.0000  plane waves:   26589

 maximum and minimum number of plane-waves per node :      3349     3281

 maximum number of plane-waves:     26638
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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    74683. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9004. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       9801. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.1271: real time    0.1346
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.8581: real time    0.8663
       DOS:  cpu time    0.0006: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.9868: real time    1.0026

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.4383928E+03  (-0.1721464E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00073722
  eigenvalues    EBANDS =      -119.60529362
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       438.39284373 eV

  energy without entropy =      438.39358095  energy(sigma->0) =      438.39321234


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




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


     EDDAV:  cpu time    1.1707: real time    1.1795
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.1708: real time    1.1796

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4345523E+03  (-0.4149566E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -554.15834121
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.84053337 eV

  energy without entropy =        3.84053337  energy(sigma->0) =        3.84053337


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




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


     EDDAV:  cpu time    0.9330: real time    0.9406
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9332: real time    0.9408

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8693013E+02  (-0.8667748E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.08846684
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.08959226 eV

  energy without entropy =      -83.08959226  energy(sigma->0) =      -83.08959226


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




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


     EDDAV:  cpu time    1.0786: real time    1.0872
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0788: real time    1.0874

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3162690E+01  (-0.3152987E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.25115645
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25228187 eV

  energy without entropy =      -86.25228187  energy(sigma->0) =      -86.25228187


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




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


     EDDAV:  cpu time    1.1011: real time    1.1088
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0570
    MIXING:  cpu time    0.0055: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.1630: real time    1.1717

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.6315679E-01  (-0.6304397E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5584033 magnetization 

 Broyden mixing:
  rms(total) = 0.14711E+01    rms(broyden)= 0.14711E+01
  rms(prec ) = 0.15087E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31431323
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31543865 eV

  energy without entropy =      -86.31543865  energy(sigma->0) =      -86.31543865


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




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


    POTLOK:  cpu time    0.1091: real time    0.1101
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    1.0608: real time    1.0686
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0561
    MIXING:  cpu time    0.0058: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2439

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) : 0.3372376E+01  (-0.6220442E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4293404 magnetization 

 Broyden mixing:
  rms(total) = 0.77709E+00    rms(broyden)= 0.77709E+00
  rms(prec ) = 0.79274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6549
  1.6549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.09732939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21719085
  PAW double counting   =      1985.53026839    -1993.39060398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39555511
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94306276 eV

  energy without entropy =      -82.94306276  energy(sigma->0) =      -82.94306276


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




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


    POTLOK:  cpu time    0.1082: real time    0.1091
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.9990: real time    1.0067
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0539
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.1689: real time    1.1779

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.7978202E+00  (-0.1515878E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941736 magnetization 

 Broyden mixing:
  rms(total) = 0.30417E+00    rms(broyden)= 0.30417E+00
  rms(prec ) = 0.30910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8135
  1.2254  2.4016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.49088309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22332103
  PAW double counting   =      2901.56734776    -2909.98029995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.65769476
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14524252 eV

  energy without entropy =      -82.14524252  energy(sigma->0) =      -82.14524252


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




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


    POTLOK:  cpu time    0.1099: real time    0.1107
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.0579: real time    1.0639
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0540
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2281: real time    1.2351

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) : 0.7820476E-01  (-0.2316511E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959727 magnetization 

 Broyden mixing:
  rms(total) = 0.76423E-01    rms(broyden)= 0.76423E-01
  rms(prec ) = 0.80309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7380
  1.1716  2.3223  1.7202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85153768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96212813
  PAW double counting   =      3468.11634494    -3476.70825458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.77868506
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06703777 eV

  energy without entropy =      -82.06703777  energy(sigma->0) =      -82.06703777


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




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


    POTLOK:  cpu time    0.1081: real time    0.1089
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.0587: real time    1.0614
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0540
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2284: real time    1.2320

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) : 0.1053790E-01  (-0.3191050E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941714 magnetization 

 Broyden mixing:
  rms(total) = 0.20780E-01    rms(broyden)= 0.20780E-01
  rms(prec ) = 0.26670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6606
  2.4730  1.1096  1.1096  1.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.39615564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95112862
  PAW double counting   =      3508.08040477    -3516.64126504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.24357906
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05649987 eV

  energy without entropy =      -82.05649987  energy(sigma->0) =      -82.05649987


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




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


    POTLOK:  cpu time    0.1084: real time    0.1090
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.1163: real time    1.1196
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0561
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.2887: real time    1.2928

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.3939048E-02  (-0.2821348E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938245 magnetization 

 Broyden mixing:
  rms(total) = 0.11275E-01    rms(broyden)= 0.11275E-01
  rms(prec ) = 0.17275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6758
  2.3010  2.3010  1.0435  1.3667  1.3667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.47425208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99363602
  PAW double counting   =      3533.76902933    -3542.32601370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.20792689
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05256082 eV

  energy without entropy =      -82.05256082  energy(sigma->0) =      -82.05256082


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




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


    POTLOK:  cpu time    0.1094: real time    0.1120
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.0768: real time    1.0797
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0546
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2540

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.1921019E-02  (-0.3404844E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943169 magnetization 

 Broyden mixing:
  rms(total) = 0.87115E-02    rms(broyden)= 0.87115E-02
  rms(prec ) = 0.12218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7554
  3.1159  2.5556  1.7137  1.0482  1.0494  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.19018751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01786020
  PAW double counting   =      3520.39094351    -3528.94232478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.51989771
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05063980 eV

  energy without entropy =      -82.05063980  energy(sigma->0) =      -82.05063980


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.9997: real time    1.0028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0539
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.1718: real time    1.1757

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.3088728E-03  (-0.1802069E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929497 magnetization 

 Broyden mixing:
  rms(total) = 0.44053E-02    rms(broyden)= 0.44053E-02
  rms(prec ) = 0.64934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9281
  3.9086  2.6502  1.8635  1.8635  0.9532  1.1289  1.1289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.28413772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06050871
  PAW double counting   =      3524.39344898    -3532.94407062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.46904678
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05033093 eV

  energy without entropy =      -82.05033093  energy(sigma->0) =      -82.05033093


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




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


    POTLOK:  cpu time    0.1093: real time    0.1102
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.9618: real time    0.9683
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0539
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.1328: real time    1.1403

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1396019E-02  (-0.5781689E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926090 magnetization 

 Broyden mixing:
  rms(total) = 0.32132E-02    rms(broyden)= 0.32132E-02
  rms(prec ) = 0.40211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0503
  5.4372  2.4639  2.4639  1.7378  0.9407  1.1532  1.1028  1.1028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.28838810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06584107
  PAW double counting   =      3520.42305213    -3528.97100376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.47419478
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05172695 eV

  energy without entropy =      -82.05172695  energy(sigma->0) =      -82.05172695


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




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


    POTLOK:  cpu time    0.1097: real time    0.1107
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.9744: real time    0.9803
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0540
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.1456: real time    1.1529

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.7634383E-03  (-0.1603652E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927185 magnetization 

 Broyden mixing:
  rms(total) = 0.14777E-02    rms(broyden)= 0.14777E-02
  rms(prec ) = 0.19849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2178
  6.4815  3.0367  2.4158  2.1394  1.5672  1.1458  1.1458  0.9587  1.0692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.28291557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06995018
  PAW double counting   =      3520.50499132    -3529.05380717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.48367564
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05249039 eV

  energy without entropy =      -82.05249039  energy(sigma->0) =      -82.05249039


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




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


    POTLOK:  cpu time    0.1088: real time    0.1101
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.9203: real time    0.9269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0542
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.0907: real time    1.0992

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.8648107E-03  (-0.9768605E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927048 magnetization 

 Broyden mixing:
  rms(total) = 0.85094E-03    rms(broyden)= 0.85093E-03
  rms(prec ) = 0.10446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2146
  7.1791  3.3314  2.4738  2.1260  1.6650  1.1348  1.1348  1.2100  0.9453  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.30082075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06792880
  PAW double counting   =      3520.46181342    -3529.01146504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.46377813
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05335520 eV

  energy without entropy =      -82.05335520  energy(sigma->0) =      -82.05335520


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




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


    POTLOK:  cpu time    0.1079: real time    0.1088
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9356: real time    0.9427
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0540
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.1059: real time    1.1144

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3260976E-03  (-0.1806899E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926956 magnetization 

 Broyden mixing:
  rms(total) = 0.66926E-03    rms(broyden)= 0.66926E-03
  rms(prec ) = 0.78682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3880
  7.7885  4.3188  2.5583  2.5583  2.1024  1.6255  1.1425  1.1425  1.1182  0.9876
  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.52417632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06785688
  PAW double counting   =      3520.70792648    -3529.25736808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.24088675
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05368130 eV

  energy without entropy =      -82.05368130  energy(sigma->0) =      -82.05368130


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




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


    POTLOK:  cpu time    0.1066: real time    0.1076
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8917: real time    0.8978
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0560
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.0635: real time    1.0709

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.3629692E-03  (-0.6526085E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926319 magnetization 

 Broyden mixing:
  rms(total) = 0.43379E-03    rms(broyden)= 0.43379E-03
  rms(prec ) = 0.47173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3637
  7.9383  4.8851  2.7559  2.5899  1.9234  1.4716  1.4716  1.1565  1.1565  0.9618
  1.0271  1.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69287783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06777567
  PAW double counting   =      3520.86088009    -3529.40963592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07315276
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05404426 eV

  energy without entropy =      -82.05404426  energy(sigma->0) =      -82.05404426


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




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


    POTLOK:  cpu time    0.1082: real time    0.1089
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.9390: real time    0.9460
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0540
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.1087: real time    1.1169

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.5465868E-04  (-0.5718486E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926593 magnetization 

 Broyden mixing:
  rms(total) = 0.13245E-03    rms(broyden)= 0.13244E-03
  rms(prec ) = 0.17702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3700
  8.1709  5.1407  2.8436  2.6010  2.0353  2.0353  1.3509  1.3509  1.1614  1.1614
  1.0155  0.9715  0.9715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.74852001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06773815
  PAW double counting   =      3520.70611530    -3529.25508976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01730909
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05409892 eV

  energy without entropy =      -82.05409892  energy(sigma->0) =      -82.05409892


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




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


    POTLOK:  cpu time    0.1079: real time    0.1091
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.8845: real time    0.8912
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0543: real time    0.0548
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    1.0570: real time    1.0654

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.4501912E-04  (-0.3261429E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926608 magnetization 

 Broyden mixing:
  rms(total) = 0.75895E-04    rms(broyden)= 0.75895E-04
  rms(prec ) = 0.10605E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3517
  8.0766  5.7685  3.0184  2.5681  2.4896  1.8825  1.4587  1.2062  1.2062  1.1543
  1.1543  0.9508  0.9949  0.9949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76843773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06729638
  PAW double counting   =      3520.70874448    -3529.25775064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99696292
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05414394 eV

  energy without entropy =      -82.05414394  energy(sigma->0) =      -82.05414394


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




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


    POTLOK:  cpu time    0.1088: real time    0.1093
    SETDIJ:  cpu time    0.0044: real time    0.0045
     EDDAV:  cpu time    0.8489: real time    0.8544
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0539
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.0225: real time    1.0292

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1846999E-04  (-0.9243892E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926593 magnetization 

 Broyden mixing:
  rms(total) = 0.47593E-04    rms(broyden)= 0.47593E-04
  rms(prec ) = 0.68897E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4119
  8.1409  6.2570  3.6958  2.7698  2.3532  2.0948  1.7801  1.4145  1.4145  1.1422
  1.1422  1.1218  0.9432  0.9432  0.9646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79488700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06738642
  PAW double counting   =      3520.69968276    -3529.24873790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.97057317
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416241 eV

  energy without entropy =      -82.05416241  energy(sigma->0) =      -82.05416241


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




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


    POTLOK:  cpu time    0.1111: real time    0.1120
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.7893: real time    0.7954
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0541
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9617: real time    0.9693

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.1467372E-04  (-0.7741381E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926573 magnetization 

 Broyden mixing:
  rms(total) = 0.45202E-04    rms(broyden)= 0.45202E-04
  rms(prec ) = 0.51944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4485
  8.0488  6.9586  4.2915  2.8995  2.5246  2.2141  1.8385  1.6751  1.2559  1.2559
  1.1402  1.1402  1.0440  0.9905  0.9621  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82142760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06738806
  PAW double counting   =      3520.66531361    -3529.21435983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94405781
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05417709 eV

  energy without entropy =      -82.05417709  energy(sigma->0) =      -82.05417709


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




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


    POTLOK:  cpu time    0.1087: real time    0.1097
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.8512: real time    0.8571
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0541
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.0228: real time    1.0302

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.4770356E-05  (-0.1032179E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926554 magnetization 

 Broyden mixing:
  rms(total) = 0.32427E-04    rms(broyden)= 0.32426E-04
  rms(prec ) = 0.35538E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4690
  7.7455  7.7455  4.6599  3.0316  2.6171  2.1675  2.1675  1.6129  1.4480  1.4480
  1.1535  1.1535  1.2060  0.9647  0.9647  0.9645  0.9232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83006289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736159
  PAW double counting   =      3520.71677304    -3529.26577343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93544665
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418186 eV

  energy without entropy =      -82.05418186  energy(sigma->0) =      -82.05418186


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




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


    POTLOK:  cpu time    0.1112: real time    0.1122
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.7582: real time    0.7628
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0541
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.9314: real time    0.9373

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.2271950E-05  (-0.2339702E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926559 magnetization 

 Broyden mixing:
  rms(total) = 0.88371E-05    rms(broyden)= 0.88370E-05
  rms(prec ) = 0.10511E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5284
  8.3482  8.0314  5.2989  3.3202  2.7444  2.6091  2.0429  1.8792  1.4998  1.2854
  1.2854  1.1481  1.1481  1.0618  0.9523  0.9523  0.9524  0.9524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83801312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06740435
  PAW double counting   =      3520.71436127    -3529.26338161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92752150
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418413 eV

  energy without entropy =      -82.05418413  energy(sigma->0) =      -82.05418413


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




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


    POTLOK:  cpu time    0.1093: real time    0.1104
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.7506: real time    0.7559
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0538
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.9227: real time    0.9294

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.8739412E-06  (-0.7399872E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926565 magnetization 

 Broyden mixing:
  rms(total) = 0.70172E-05    rms(broyden)= 0.70172E-05
  rms(prec ) = 0.75638E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5304
  8.7511  8.1589  5.5493  3.6457  2.7606  2.4796  2.2521  1.7739  1.7226  1.3796
  1.3796  1.1492  1.1492  1.1046  0.9720  0.9720  0.9338  0.9716  0.9716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84032825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06740007
  PAW double counting   =      3520.70245435    -3529.25147548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92520218
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418500 eV

  energy without entropy =      -82.05418500  energy(sigma->0) =      -82.05418500


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




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


    POTLOK:  cpu time    0.1098: real time    0.1108
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7665: real time    0.7715
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0544
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.9398: real time    0.9464

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2542756E-06  (-0.1695961E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926560 magnetization 

 Broyden mixing:
  rms(total) = 0.45126E-05    rms(broyden)= 0.45125E-05
  rms(prec ) = 0.48209E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5378
  9.2970  8.1270  5.7540  3.8594  2.8670  2.5662  2.1242  2.1242  1.7090  1.4447
  1.4447  1.1539  1.1539  1.2406  1.0217  1.0217  0.9594  0.9594  0.9638  0.9638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84090096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06740486
  PAW double counting   =      3520.70390962    -3529.25293208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92463318
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418526 eV

  energy without entropy =      -82.05418526  energy(sigma->0) =      -82.05418526


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




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


    POTLOK:  cpu time    0.1100: real time    0.1110
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7655: real time    0.7697
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0542
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.9392: real time    0.9447

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1152803E-06  (-0.9544117E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926560 magnetization 

 Broyden mixing:
  rms(total) = 0.19264E-05    rms(broyden)= 0.19264E-05
  rms(prec ) = 0.20081E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4927
  9.2794  8.2279  5.7910  3.9887  2.8418  2.5141  2.1199  2.1199  1.6825  1.5197
  1.5197  1.3067  1.3067  1.1511  1.1511  1.0020  1.0020  0.9303  0.9446  0.9741
  0.9741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84053606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06739677
  PAW double counting   =      3520.70299349    -3529.25201115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92499490
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418537 eV

  energy without entropy =      -82.05418537  energy(sigma->0) =      -82.05418537


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




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


    POTLOK:  cpu time    0.1101: real time    0.1112
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8037: real time    0.8100
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0543
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.9775: real time    0.9855

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.2442084E-07  (-0.1007077E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926561 magnetization 

 Broyden mixing:
  rms(total) = 0.85408E-06    rms(broyden)= 0.85407E-06
  rms(prec ) = 0.91376E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4900
  9.3706  8.2825  5.8659  4.2561  2.8620  2.7379  2.5565  1.9245  1.8490  1.5564
  1.5564  1.3030  1.3030  1.1522  1.1522  1.2513  1.0265  0.9929  0.9929  0.9476
  0.9205  0.9205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84057240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06739602
  PAW double counting   =      3520.70382545    -3529.25284373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92495722
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418540 eV

  energy without entropy =      -82.05418540  energy(sigma->0) =      -82.05418540


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




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


    POTLOK:  cpu time    0.1108: real time    0.1121
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7513: real time    0.7571
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0540
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    0.9260: real time    0.9334

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1777926E-07  (-0.1169877E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926561 magnetization 

 Broyden mixing:
  rms(total) = 0.31452E-06    rms(broyden)= 0.31452E-06
  rms(prec ) = 0.33671E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4666
  9.3870  8.3010  5.8802  4.3665  3.0857  2.7435  2.4974  2.1106  1.8329  1.6501
  1.6501  1.5369  1.2928  1.2928  1.1506  1.1506  1.0819  0.9708  0.9708  0.9633
  0.9633  0.9262  0.9262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84051293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06739477
  PAW double counting   =      3520.70350105    -3529.25251998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92501481
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418541 eV

  energy without entropy =      -82.05418541  energy(sigma->0) =      -82.05418541


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




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


    POTLOK:  cpu time    0.1118: real time    0.1128
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7947: real time    0.8008
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9087: real time    0.9158

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3775767E-08  (-0.2109388E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84048885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06739449
  PAW double counting   =      3520.70346561    -3529.25248449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92503867
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05418542 eV

  energy without entropy =      -82.05418542  energy(sigma->0) =      -82.05418542


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




 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 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6242
       6 -40.6202       7 -40.6212       8 -40.6226       9 -72.5511      10 -72.5512
      11 -72.5511      12 -72.5512
 
 
 
 E-fermi :  -3.1023     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7164      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3139      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0454      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3726      0.00000
     24       1.5921      0.00000
     25       1.9583      0.00000
     26       2.3828      0.00000
     27       2.4708      0.00000
     28       2.6971      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4424      2.00000
      2     -21.6326      2.00000
      3     -21.1850      2.00000
      4     -20.5077      2.00000
      5     -16.3686      2.00000
      6     -15.8039      2.00000
      7     -15.7732      2.00000
      8     -13.0357      2.00000
      9     -12.4178      2.00000
     10     -11.1980      2.00000
     11     -10.8148      2.00000
     12     -10.1802      2.00000
     13     -10.1349      2.00000
     14      -9.7322      2.00000
     15      -8.9426      2.00000
     16      -8.0384      2.00000
     17      -4.9437      2.00000
     18      -4.3404      2.00000
     19      -4.1499      2.00000
     20      -3.4003      2.00000
     21       0.7299      0.00000
     22       0.8709      0.00000
     23       1.7449      0.00000
     24       1.9522      0.00000
     25       2.3112      0.00000
     26       2.7091      0.00000
     27       3.1010      0.00000
     28       3.2146      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6299      2.00000
      2     -23.3166      2.00000
      3     -20.6997      2.00000
      4     -20.3699      2.00000
      5     -17.2729      2.00000
      6     -16.9821      2.00000
      7     -13.4375      2.00000
      8     -12.2049      2.00000
      9     -12.0443      2.00000
     10     -11.1379      2.00000
     11     -10.8627      2.00000
     12     -10.6186      2.00000
     13      -9.4248      2.00000
     14      -9.3437      2.00000
     15      -9.0671      2.00000
     16      -8.6943      2.00000
     17      -5.0272      2.00000
     18      -4.9022      2.00000
     19      -4.4784      2.00000
     20      -3.9311      2.00000
     21       1.5772      0.00000
     22       1.8766      0.00000
     23       2.8538      0.00000
     24       2.8658      0.00000
     25       3.0103      0.00000
     26       3.2216      0.00000
     27       3.3941      0.00000
     28       3.5123      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4972      2.00000
      2     -22.5093      2.00000
      3     -20.2543      2.00000
      4     -19.7323      2.00000
      5     -17.1760      2.00000
      6     -16.4697      2.00000
      7     -13.7607      2.00000
      8     -13.3795      2.00000
      9     -13.1878      2.00000
     10     -12.5513      2.00000
     11     -10.9478      2.00000
     12     -10.2634      2.00000
     13      -9.8424      2.00000
     14      -9.1047      2.00000
     15      -8.9351      2.00000
     16      -7.6253      2.00000
     17      -5.2554      2.00000
     18      -4.1294      2.00000
     19      -3.8940      2.00000
     20      -3.3650      2.00000
     21       0.6811      0.00000
     22       0.7385      0.00000
     23       1.6861      0.00000
     24       1.9016      0.00000
     25       2.1824      0.00000
     26       2.6226      0.00000
     27       2.6836      0.00000
     28       2.6927      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.2244      2.00000
      2     -22.2709      2.00000
      3     -21.4434      2.00000
      4     -19.8987      2.00000
      5     -16.9946      2.00000
      6     -15.7919      2.00000
      7     -14.7033      2.00000
      8     -12.8310      2.00000
      9     -12.6706      2.00000
     10     -11.7504      2.00000
     11     -11.1474      2.00000
     12      -9.9143      2.00000
     13      -9.6587      2.00000
     14      -9.3580      2.00000
     15      -9.0943      2.00000
     16      -7.9411      2.00000
     17      -5.1809      2.00000
     18      -4.3987      2.00000
     19      -4.2858      2.00000
     20      -3.6355      2.00000
     21       0.9439      0.00000
     22       1.0289      0.00000
     23       2.0552      0.00000
     24       2.2642      0.00000
     25       2.4996      0.00000
     26       2.9978      0.00000
     27       3.0321      0.00000
     28       3.1521      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4161      2.00000
      2     -23.1113      2.00000
      3     -21.5911      2.00000
      4     -20.6344      2.00000
      5     -16.9970      2.00000
      6     -16.0684      2.00000
      7     -13.8209      2.00000
      8     -12.4112      2.00000
      9     -11.7870      2.00000
     10     -11.3788      2.00000
     11     -10.8704      2.00000
     12     -10.0171      2.00000
     13      -9.6438      2.00000
     14      -9.2815      2.00000
     15      -8.8694      2.00000
     16      -8.6680      2.00000
     17      -5.0523      2.00000
     18      -4.9833      2.00000
     19      -4.8188      2.00000
     20      -4.2302      2.00000
     21       1.8076      0.00000
     22       1.9615      0.00000
     23       2.8020      0.00000
     24       3.1638      0.00000
     25       3.3473      0.00000
     26       3.4133      0.00000
     27       3.5149      0.00000
     28       3.5254      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4161      2.00000
      2     -23.1113      2.00000
      3     -21.5911      2.00000
      4     -20.6344      2.00000
      5     -16.9966      2.00000
      6     -16.0690      2.00000
      7     -13.8206      2.00000
      8     -12.4120      2.00000
      9     -11.7868      2.00000
     10     -11.3785      2.00000
     11     -10.8706      2.00000
     12     -10.0162      2.00000
     13      -9.6424      2.00000
     14      -9.2814      2.00000
     15      -8.8705      2.00000
     16      -8.6687      2.00000
     17      -5.0524      2.00000
     18      -4.9831      2.00000
     19      -4.8199      2.00000
     20      -4.2292      2.00000
     21       1.8073      0.00000
     22       1.9614      0.00000
     23       2.8017      0.00000
     24       3.1638      0.00000
     25       3.3473      0.00000
     26       3.4136      0.00000
     27       3.5153      0.00000
     28       3.5251      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.2244      2.00000
      2     -22.2709      2.00000
      3     -21.4434      2.00000
      4     -19.8987      2.00000
      5     -16.9942      2.00000
      6     -15.7919      2.00000
      7     -14.7042      2.00000
      8     -12.8312      2.00000
      9     -12.6709      2.00000
     10     -11.7488      2.00000
     11     -11.1479      2.00000
     12      -9.9127      2.00000
     13      -9.6597      2.00000
     14      -9.3575      2.00000
     15      -9.0948      2.00000
     16      -7.9416      2.00000
     17      -5.1818      2.00000
     18      -4.3992      2.00000
     19      -4.2852      2.00000
     20      -3.6349      2.00000
     21       0.9437      0.00000
     22       1.0288      0.00000
     23       2.0552      0.00000
     24       2.2642      0.00000
     25       2.4995      0.00000
     26       2.9974      0.00000
     27       3.0323      0.00000
     28       3.1523      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8514      2.00000
      2     -23.8219      2.00000
      3     -19.7954      2.00000
      4     -19.3557      2.00000
      5     -17.0371      2.00000
      6     -17.0172      2.00000
      7     -13.9226      2.00000
      8     -13.9145      2.00000
      9     -12.4074      2.00000
     10     -11.5609      2.00000
     11     -11.3365      2.00000
     12     -10.2364      2.00000
     13      -9.5581      2.00000
     14      -9.5125      2.00000
     15      -8.4760      2.00000
     16      -7.7724      2.00000
     17      -5.2064      2.00000
     18      -4.5492      2.00000
     19      -4.1914      2.00000
     20      -3.8538      2.00000
     21       1.3578      0.00000
     22       1.4279      0.00000
     23       2.5253      0.00000
     24       2.6758      0.00000
     25       2.6864      0.00000
     26       2.8600      0.00000
     27       3.1149      0.00000
     28       3.3993      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
      2     -23.5626      2.00000
      3     -20.9079      2.00000
      4     -20.1835      2.00000
      5     -16.7197      2.00000
      6     -16.0670      2.00000
      7     -13.3555      2.00000
      8     -13.2121      2.00000
      9     -12.8668      2.00000
     10     -12.0780      2.00000
     11     -11.1619      2.00000
     12      -9.9866      2.00000
     13      -9.3745      2.00000
     14      -9.3311      2.00000
     15      -8.4626      2.00000
     16      -7.9250      2.00000
     17      -5.3468      2.00000
     18      -4.8480      2.00000
     19      -4.4738      2.00000
     20      -4.1593      2.00000
     21       1.6486      0.00000
     22       1.6905      0.00000
     23       2.7692      0.00000
     24       2.8809      0.00000
     25       2.9986      0.00000
     26       3.1462      0.00000
     27       3.2033      0.00000
     28       3.5312      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
      3     -22.5145      2.00000
      4     -21.6026      2.00000
      5     -15.9441      2.00000
      6     -14.7857      2.00000
      7     -14.7620      2.00000
      8     -13.4832      2.00000
      9     -11.2912      2.00000
     10     -11.0403      2.00000
     11     -10.5057      2.00000
     12      -9.8254      2.00000
     13      -9.4723      2.00000
     14      -9.1417      2.00000
     15      -8.8012      2.00000
     16      -8.7364      2.00000
     17      -5.3645      2.00000
     18      -5.3448      2.00000
     19      -5.1224      2.00000
     20      -4.8212      2.00000
     21       2.4915      0.00000
     22       2.5165      0.00000
     23       2.9712      0.00000
     24       3.4183      0.00000
     25       3.6475      0.00000
     26       3.9139      0.00000
     27       4.0588      0.00000
     28       4.2791      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
      3     -22.5145      2.00000
      4     -21.6027      2.00000
      5     -15.9439      2.00000
      6     -14.7857      2.00000
      7     -14.7623      2.00000
      8     -13.4833      2.00000
      9     -11.2911      2.00000
     10     -11.0414      2.00000
     11     -10.5039      2.00000
     12      -9.8255      2.00000
     13      -9.4719      2.00000
     14      -9.1412      2.00000
     15      -8.8019      2.00000
     16      -8.7371      2.00000
     17      -5.3660      2.00000
     18      -5.3431      2.00000
     19      -5.1238      2.00000
     20      -4.8200      2.00000
     21       2.4916      0.00000
     22       2.5163      0.00000
     23       2.9709      0.00000
     24       3.4183      0.00000
     25       3.6471      0.00000
     26       3.9137      0.00000
     27       4.0591      0.00000
     28       4.2791      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
      2     -23.5626      2.00000
      3     -20.9079      2.00000
      4     -20.1836      2.00000
      5     -16.7195      2.00000
      6     -16.0670      2.00000
      7     -13.3560      2.00000
      8     -13.2123      2.00000
      9     -12.8673      2.00000
     10     -12.0779      2.00000
     11     -11.1602      2.00000
     12      -9.9863      2.00000
     13      -9.3748      2.00000
     14      -9.3319      2.00000
     15      -8.4623      2.00000
     16      -7.9252      2.00000
     17      -5.3481      2.00000
     18      -4.8469      2.00000
     19      -4.4746      2.00000
     20      -4.1585      2.00000
     21       1.6483      0.00000
     22       1.6905      0.00000
     23       2.7696      0.00000
     24       2.8806      0.00000
     25       2.9984      0.00000
     26       3.1457      0.00000
     27       3.2033      0.00000
     28       3.5315      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0535: real time    0.0539
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0746: real time    0.0752
    STRESS:  cpu time    0.3624: real time    0.3647
    FORCOR:  cpu time    0.1244: real time    0.1254
    FORHAR:  cpu time    0.0392: real time    0.0394
    MIXING:  cpu time    0.0083: real time    0.0083
    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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0378: real time    0.0400

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10916 17062.16729-16929.43596     0.01168     0.00460     0.00315
  E(xc)    -159.06737  -159.45754  -160.64157     0.00029    -0.00008     0.00078
  Local  -34708.08172-34466.66481 34638.02947    -0.05337    -0.00810    -0.04832
  n-local   -72.80728   -76.10595   -84.34902    -0.00017    -0.00015     0.00244
  augment     2.67493     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16629   676.79481   723.36848    -0.00706     0.00748    -0.05042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45314    -1.31940    -2.12820     0.00396     0.00513    -0.03768
  in kB      -4.50190    -4.08757    -6.59328     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.208E-06 0.255E-06 -.178E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.253E-06 -.602E-06 0.118E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.319E-07 0.434E-06 0.152E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.254E-06 0.963E-07 -.180E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.546E-07 0.154E-06 -.671E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.674E-07 -.196E-06 0.601E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.667E-07 0.182E-06 0.628E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.664E-07 -.125E-06 -.664E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.391E-06 0.190E-06 -.185E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.132E-07 -.368E-06 0.128E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.872E-07 0.338E-06 0.123E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   -.746E-08 -.137E-06 -.183E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   0.115E-06 0.219E-06 -.216E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105829      0.098089     -0.318323
      0.30600      0.32863      0.72962         0.103985     -0.098955      0.323884
      2.30637      1.72224      0.72934         0.107195      0.103144      0.322030
      0.30556      2.48293     29.52288         0.105053     -0.100062     -0.314871
      2.61130      4.30467     28.53534        -0.119071     -0.168472      0.378149
      0.61257      4.21063      1.71905        -0.128827      0.166844     -0.391077
      2.61224      2.14992      1.71825        -0.127381     -0.167941     -0.385203
      0.60995      2.05639     28.53308        -0.117093      0.165497      0.388564
      0.83485      3.83389     29.60436         0.020943     -0.027072      0.157567
      2.83576      0.37109      0.64941         0.012207      0.027949     -0.161664
      0.83513      1.67963      0.64805         0.017243     -0.028346     -0.157205
      2.83535      2.52539     29.60394         0.019918      0.029325      0.158150
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000000     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95523262 eV

  energy  without entropy=      -82.95523262  energy(sigma->0) =      -82.95523262
  enthalpy is  TOTEN    =       -82.95490984 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1215: real time    0.1220


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


     LOOP+:  cpu time   32.0028: real time   32.2341
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    74683. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9004. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       9801. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       33.505
                            User time (sec):       32.896
                          System time (sec):        0.609
                         Elapsed time (sec):       33.821
  
                   Maximum memory used (kb):      122760.
                   Average memory used (kb):           0.
  
                          Minor page faults:        51144
                          Major page faults:            0
                 Voluntary context switches:         1173
