 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:19:21
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.525-   5 1.09  11 1.16
   2  0.500  0.500  0.505-   6 1.09  10 1.16
   3  0.000  0.000  0.485-   7 1.09   9 1.16
   4  0.500  0.500  0.545-   8 1.09  12 1.16
   5  0.000  0.000  0.535-   1 1.09
   6  0.500  0.500  0.515-   2 1.09
   7  0.000  0.000  0.495-   3 1.09
   8  0.500  0.500  0.556-   4 1.09
   9  0.000  0.000  0.474-   3 1.16
  10  0.500  0.500  0.494-   2 1.16
  11  0.000  0.000  0.514-   1 1.16
  12  0.500  0.500  0.534-   4 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     4.7920746271
 COS(beta)  =    -0.0257873147
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -1.1610175472,   0.0000000000,  45.0078447015)


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 monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


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 monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2011.3810

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -95.113679927  0.000000000 45.007844701     0.000000000  0.000000000  0.022218349

  length of vectors
     9.395266238  4.756604528105.225083483     0.248841019  0.210234001  0.022218349

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.525074409
     0.500000000  0.500000000  0.504897552
     0.000000000  0.000000000  0.484720694
     0.500000000  0.500000000  0.545251267
     0.000000000  0.000000000  0.535456163
     0.500000000  0.500000000  0.515279306
     0.000000000  0.000000000  0.495102448
     0.500000000  0.500000000  0.555633021
     0.000000000  0.000000000  0.473697441
     0.500000000  0.500000000  0.493874299
     0.000000000  0.000000000  0.514051156
     0.500000000  0.500000000  0.534228014

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.022218349     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.022218349

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   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 = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  29798
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1050
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2100
   support grid    NGXF=   192 NGYF=   96 NGZF= 2100
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 33.18 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64257.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     167.62      1131.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.443537  0.838164  2.676609  0.196725
  Thomas-Fermi vector in A             =   1.420100
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2011.38
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -95.113679927  0.000000000 45.007844701     0.000000000  0.000000000  0.022218349

  length of vectors
     9.395266238  4.756604528105.225083483     0.248841019  0.210234001  0.022218349


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.52507441
   0.50000000  0.50000000  0.50489755
   0.00000000  0.00000000  0.48472069
   0.50000000  0.50000000  0.54525127
   0.00000000  0.00000000  0.53545616
   0.50000000  0.50000000  0.51527931
   0.00000000  0.00000000  0.49510245
   0.50000000  0.50000000  0.55563302
   0.00000000  0.00000000  0.47369744
   0.50000000  0.50000000  0.49387430
   0.00000000  0.00000000  0.51405116
   0.50000000  0.50000000  0.53422801
 
 position of ions in cartesian coordinates  (Angst):
 -49.94175932  0.00000000 23.63246748
 -43.32503103  2.37830226 22.72435061
 -46.10356898  0.00000000 21.81623374
 -47.16322136  2.37830226 24.54058435
 -50.92920611  0.00000000 24.09972783
 -44.31247782  2.37830226 23.19161096
 -47.09101578  0.00000000 22.28349409
 -48.15066816  2.37830226 25.00784470
 -45.05510681  0.00000000 21.32010087
 -42.27656885  2.37830226 22.22821774
 -48.89329714  0.00000000 23.13633461
 -46.11475919  2.37830226 24.04445148
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  123443
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  123379
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  123435
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  123279
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  123380
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  123389
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  123202
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  123235
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  123227

 maximum and minimum number of plane-waves per node :     30918    30766

 maximum number of plane-waves:    123443
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  257
   IXMIN=  -23   IYMIN=  -12   IZMIN= -257


 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   440516. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      59212. kBytes
   fftplans  :     116844. kBytes
   grid      :     203341. kBytes
   one-center:          9. kBytes
   wavefun   :      31110. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =515
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 533025 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         1766 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.140
 Maximum number of real-space cells 8x 6x 1
 Maximum number of reciprocal cells 2x 1x19

    FEWALD:  cpu time      0.0027: real time      0.0027


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




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


    POTLOK:  cpu time      1.7420: real time      1.7512
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     11.9446: real time     12.0267
       DOS:  cpu time      0.0015: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     13.6948: real time     13.7864

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.3411627E+03  (-0.1355008E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000198      0.000000      0.000094 electrons x Angstroem
 Tr[quadrupol]      -496.835158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000873 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54073717
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10795.62410263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.62650821
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00103340
  eigenvalues    EBANDS =      -226.73373656
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       341.16268426 eV

  energy without entropy =      341.16371767  energy(sigma->0) =      341.16320096


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




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


     EDDAV:  cpu time     14.1710: real time     14.2902
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     14.1715: real time     14.2908

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2860612E+03  (-0.2740654E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000198      0.000000      0.000094 electrons x Angstroem
 Tr[quadrupol]      -496.835158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000873 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54073717
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10795.62410263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.62650821
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.79595724
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        55.10149699 eV

  energy without entropy =       55.10149699  energy(sigma->0) =       55.10149699


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




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


     EDDAV:  cpu time     10.8227: real time     10.9298
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     10.8230: real time     10.9301

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1310212E+03  (-0.1307294E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000198      0.000000      0.000094 electrons x Angstroem
 Tr[quadrupol]      -496.835158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000873 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54073717
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10795.62410263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.62650821
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -643.81710776
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.91965353 eV

  energy without entropy =      -75.91965353  energy(sigma->0) =      -75.91965353


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




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


     EDDAV:  cpu time     12.6263: real time     12.7401
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     12.6266: real time     12.7403

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1161887E+02  (-0.1156189E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000198      0.000000      0.000094 electrons x Angstroem
 Tr[quadrupol]      -496.835158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000873 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54073717
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10795.62410263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.62650821
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -655.43597597
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.53852174 eV

  energy without entropy =      -87.53852174  energy(sigma->0) =      -87.53852174


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




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


     EDDAV:  cpu time     12.3710: real time     12.4771
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5990: real time      1.6130
    MIXING:  cpu time      0.0612: real time      0.0615
    --------------------------------------------
      LOOP:  cpu time     14.0316: real time     14.1521

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.1931989E+00  (-0.1918615E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4096500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000198      0.000000      0.000094 electrons x Angstroem
 Tr[quadrupol]      -496.835158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16999E+01    rms(broyden)= 0.16999E+01
  rms(prec ) = 0.17267E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.54073717
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10795.62410263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.62650821
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -655.62917489
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.73172066 eV

  energy without entropy =      -87.73172066  energy(sigma->0) =      -87.73172066


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




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


    POTLOK:  cpu time      1.7376: real time      1.7491
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     11.5741: real time     11.6830
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      1.5899: real time      1.6033
    MIXING:  cpu time      0.0564: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     14.9609: real time     15.0951

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.6791239E+01  (-0.1703665E+01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.2130334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.017703      0.000000     -0.008377 electrons x Angstroem
 Tr[quadrupol]      -496.970944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.077960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93165E+00    rms(broyden)= 0.93165E+00
  rms(prec ) = 0.94140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  1.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.61953879
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10867.70535386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       138.92316732
  PAW double counting   =      2013.33101339    -2021.23433599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -580.30589352
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.94048165 eV

  energy without entropy =      -80.94048165  energy(sigma->0) =      -80.94048165


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




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


    POTLOK:  cpu time      1.7129: real time      1.7243
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.7383: real time     12.8378
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5985: real time      1.6083
    MIXING:  cpu time      0.0584: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time     16.1112: real time     16.2322

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1337611E+01  (-0.3830447E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.2280948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.031057      0.000000     -0.014696 electrons x Angstroem
 Tr[quadrupol]      -497.093095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000096 eV
 added-field ion interaction          0.136774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45677E+00    rms(broyden)= 0.45677E+00
  rms(prec ) = 0.46259E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4529
  0.8614  2.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.67828716
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10898.47407862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.75733605
  PAW double counting   =      2758.45543368    -2766.69150159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -549.75972950
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.60287060 eV

  energy without entropy =      -79.60287060  energy(sigma->0) =      -79.60287060


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




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


    POTLOK:  cpu time      1.7168: real time      1.7264
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     12.9319: real time     13.0250
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5842: real time      1.5928
    MIXING:  cpu time      0.0582: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     16.2931: real time     16.4048

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.2780925E+00  (-0.1039466E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1676383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.051265      0.000000     -0.024259 electrons x Angstroem
 Tr[quadrupol]      -497.243213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000263 eV
 added-field ion interaction          0.225768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15108E+00    rms(broyden)= 0.15108E+00
  rms(prec ) = 0.15667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4332
  2.0808  1.4297  0.7890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.76711464
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10919.88814102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08631870
  PAW double counting   =      3431.64226722    -3440.07364347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -529.29007638
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.32477810 eV

  energy without entropy =      -79.32477810  energy(sigma->0) =      -79.32477810


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




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


    POTLOK:  cpu time      1.6948: real time      1.7067
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.6229: real time     12.7223
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5878: real time      1.5964
    MIXING:  cpu time      0.0607: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time     15.9689: real time     16.0891

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.5802607E-01  (-0.9392333E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1666925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.066690      0.000000     -0.031558 electrons x Angstroem
 Tr[quadrupol]      -497.357720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000445 eV
 added-field ion interaction          0.293698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55980E-01    rms(broyden)= 0.55979E-01
  rms(prec ) = 0.65539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4565
  2.3004  1.6738  0.8808  0.9713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.83486274
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10919.36123717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.01500037
  PAW double counting   =      3561.81382249    -3570.15181271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -529.84876996
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.26675203 eV

  energy without entropy =      -79.26675203  energy(sigma->0) =      -79.26675203


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




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


    POTLOK:  cpu time      1.6935: real time      1.7026
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     12.7422: real time     12.8329
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5879: real time      1.5996
    MIXING:  cpu time      0.0618: real time      0.0621
    --------------------------------------------
      LOOP:  cpu time     16.0874: real time     16.1992

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3168758E-01  (-0.1677408E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1705473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.082051      0.000000     -0.038826 electrons x Angstroem
 Tr[quadrupol]      -497.475815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000673 eV
 added-field ion interaction          0.361344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25176E-01    rms(broyden)= 0.25176E-01
  rms(prec ) = 0.39637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3989
  2.2563  1.6752  1.4471  0.8080  0.8080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.90227998
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10921.08882807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.05465411
  PAW double counting   =      3616.69829465    -3625.00014480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -528.23270255
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.23506445 eV

  energy without entropy =      -79.23506445  energy(sigma->0) =      -79.23506445


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




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


    POTLOK:  cpu time      1.6988: real time      1.7078
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     12.9387: real time     13.0286
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5908: real time      1.5999
    MIXING:  cpu time      0.0628: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time     16.2935: real time     16.4017

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.1779764E-01  (-0.4178724E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1695043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.095283      0.000000     -0.045088 electrons x Angstroem
 Tr[quadrupol]      -497.578556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000908 eV
 added-field ion interaction          0.419619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18036E-01    rms(broyden)= 0.18036E-01
  rms(prec ) = 0.33426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
  2.8024  2.4488  1.5587  0.8733  0.8733  0.8845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.96032077
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10922.88503203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.09548475
  PAW double counting   =      3607.54076814    -3615.83534725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -526.52484342
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.21726682 eV

  energy without entropy =      -79.21726682  energy(sigma->0) =      -79.21726682


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




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


    POTLOK:  cpu time      1.6967: real time      1.7064
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     12.7344: real time     12.8451
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5890: real time      1.5977
    MIXING:  cpu time      0.0615: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time     16.0835: real time     16.2129

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3639543E-01  (-0.1522470E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1670461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.131391      0.000000     -0.062174 electrons x Angstroem
 Tr[quadrupol]      -497.861195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001727 eV
 added-field ion interaction          0.578636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12852E-01    rms(broyden)= 0.12852E-01
  rms(prec ) = 0.26174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5631
  3.3216  2.3138  1.3926  1.3926  0.8704  0.8704  0.7803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.11851856
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10926.75211479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.15739246
  PAW double counting   =      3592.17803171    -3600.45191640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.86216515
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.18087139 eV

  energy without entropy =      -79.18087139  energy(sigma->0) =      -79.18087139


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




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


    POTLOK:  cpu time      1.6947: real time      1.7102
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     12.7520: real time     12.8438
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6116: real time      1.6237
    MIXING:  cpu time      0.0638: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time     16.1245: real time     16.2441

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1167757E-01  (-0.6509973E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1671106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.150883      0.000000     -0.071398 electrons x Angstroem
 Tr[quadrupol]      -498.016799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002277 eV
 added-field ion interaction          0.664474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10393E-01    rms(broyden)= 0.10393E-01
  rms(prec ) = 0.23124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6969
  4.3820  2.2317  1.9381  1.6620  0.8983  0.8983  0.8379  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.20380651
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10928.09833465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.15950070
  PAW double counting   =      3593.79397597    -3602.06514521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -521.59437936
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.16919382 eV

  energy without entropy =      -79.16919382  energy(sigma->0) =      -79.16919382


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




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


    POTLOK:  cpu time      1.6966: real time      1.7067
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     11.8009: real time     11.8912
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5939: real time      1.6030
    MIXING:  cpu time      0.0650: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     15.1585: real time     15.2682

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.1980500E-01  (-0.7222297E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1663725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.192596      0.000000     -0.091136 electrons x Angstroem
 Tr[quadrupol]      -498.353819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003711 eV
 added-field ion interaction          0.848175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80001E-02    rms(broyden)= 0.80000E-02
  rms(prec ) = 0.19205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8978
  6.0924  2.6078  2.3701  1.5035  1.2062  0.8789  0.8789  0.8379  0.7043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.38607424
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10930.59974296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.15337723
  PAW double counting   =      3590.69367647    -3598.96596846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -519.24818757
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.14938882 eV

  energy without entropy =      -79.14938882  energy(sigma->0) =      -79.14938882


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




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


    POTLOK:  cpu time      1.6962: real time      1.7060
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time     11.9053: real time     11.9904
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5935: real time      1.6059
    MIXING:  cpu time      0.0714: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     15.2682: real time     15.3759

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.1263287E-01  (-0.5133884E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1658323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.223785      0.000000     -0.105895 electrons x Angstroem
 Tr[quadrupol]      -498.609745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005010 eV
 added-field ion interaction          0.985531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69758E-02    rms(broyden)= 0.69758E-02
  rms(prec ) = 0.17013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9593
  6.9724  2.9295  2.2872  1.6409  1.6409  0.8789  0.8789  0.8977  0.8133  0.6531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52213040
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10932.17013386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.14975274
  PAW double counting   =      3589.67765783    -3597.95322744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.79431786
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.13675596 eV

  energy without entropy =      -79.13675596  energy(sigma->0) =      -79.13675596


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




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


    POTLOK:  cpu time      1.6946: real time      1.7054
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time     11.6303: real time     11.7107
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5839: real time      1.5995
    MIXING:  cpu time      0.0693: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time     14.9805: real time     15.0878

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.1036537E-01  (-0.2110275E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1652515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.258589      0.000000     -0.122365 electrons x Angstroem
 Tr[quadrupol]      -498.902656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006689 eV
 added-field ion interaction          1.138804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59068E-02    rms(broyden)= 0.59068E-02
  rms(prec ) = 0.14919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1269
  8.5193  3.6824  2.2549  2.2549  1.5290  0.9672  0.9672  0.9380  0.7992  0.7992
  0.6843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.67372484
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10933.38645357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.14124970
  PAW double counting   =      3590.94363396    -3599.21836097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.71156676
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.12639059 eV

  energy without entropy =      -79.12639059  energy(sigma->0) =      -79.12639059


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




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


    POTLOK:  cpu time      1.6935: real time      1.7061
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time     12.1944: real time     12.2827
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6044: real time      1.6141
    MIXING:  cpu time      0.0716: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     15.5657: real time     15.6767

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1220893E-01  (-0.2502224E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1651406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.303619      0.000000     -0.143673 electrons x Angstroem
 Tr[quadrupol]      -499.287019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009222 eV
 added-field ion interaction          1.337110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54216E-02    rms(broyden)= 0.54216E-02
  rms(prec ) = 0.12976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3994
 10.9882  4.4712  2.4264  2.2415  1.9869  1.5492  1.0802  0.8910  0.8910  0.7918
  0.7918  0.6839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.86949815
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10934.60118657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12795318
  PAW double counting   =      3595.01140136    -3603.28312186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.67010813
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.11418165 eV

  energy without entropy =      -79.11418165  energy(sigma->0) =      -79.11418165


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




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


    POTLOK:  cpu time      1.6926: real time      1.7033
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     12.0033: real time     12.0932
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5913: real time      1.6027
    MIXING:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     15.3635: real time     15.4759

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1196529E-01  (-0.2422373E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1649397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.353238      0.000000     -0.167152 electrons x Angstroem
 Tr[quadrupol]      -499.719663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012483 eV
 added-field ion interaction          1.555628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45660E-02    rms(broyden)= 0.45659E-02
  rms(prec ) = 0.10999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4943
 12.9409  4.9875  2.5982  2.3388  1.8919  1.5500  1.0646  0.9531  0.9531  0.8713
  0.7952  0.7952  0.6865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.08475486
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10935.79463736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12650028
  PAW double counting   =      3593.89458817    -3602.16311053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.68169401
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.10221637 eV

  energy without entropy =      -79.10221637  energy(sigma->0) =      -79.10221637


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




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


    POTLOK:  cpu time      1.6925: real time      1.7032
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time     12.0172: real time     12.1077
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5965: real time      1.6080
    MIXING:  cpu time      0.0805: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time     15.3886: real time     15.5018

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.5663510E-02  (-0.7577285E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1643736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.379482      0.000000     -0.179571 electrons x Angstroem
 Tr[quadrupol]      -499.952070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.014406 eV
 added-field ion interaction          1.671203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40360E-02    rms(broyden)= 0.40360E-02
  rms(prec ) = 0.99956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7724
 14.9735  6.3966  2.9006  2.9006  2.3141  1.6330  1.4999  1.0843  0.9567  0.9567
  0.8559  0.8559  0.8078  0.6783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.19840699
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10936.33312541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12784202
  PAW double counting   =      3592.07417191    -3600.34223129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.25299930
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09655285 eV

  energy without entropy =      -79.09655285  energy(sigma->0) =      -79.09655285


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




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


    POTLOK:  cpu time      1.6958: real time      1.7058
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time     11.8075: real time     11.9109
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5887: real time      1.5989
    MIXING:  cpu time      0.0798: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time     15.1736: real time     15.2976

 eigenvalue-minimisations  :   644
 total energy-change (2. order) : 0.1030432E-01  (-0.1054654E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1642141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.432355      0.000000     -0.204590 electrons x Angstroem
 Tr[quadrupol]      -500.427313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018700 eV
 added-field ion interaction          1.904051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35145E-02    rms(broyden)= 0.35145E-02
  rms(prec ) = 0.83748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8553
 17.2735  6.6822  3.6598  2.6821  2.3090  1.7431  1.5682  1.0077  1.0077  0.9567
  0.6793  0.8488  0.8488  0.7813  0.7813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.42696050
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.00781833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12186079
  PAW double counting   =      3589.48895210    -3597.75804120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.78954460
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.08624853 eV

  energy without entropy =      -79.08624853  energy(sigma->0) =      -79.08624853


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




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


    POTLOK:  cpu time      1.7004: real time      1.7095
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     12.3778: real time     12.4852
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5989: real time      1.6083
    MIXING:  cpu time      0.0827: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time     15.7620: real time     15.8884

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.4923993E-02  (-0.4913836E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1639926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.462198      0.000000     -0.218712 electrons x Angstroem
 Tr[quadrupol]      -500.694088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021371 eV
 added-field ion interaction          2.035479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33399E-02    rms(broyden)= 0.33399E-02
  rms(prec ) = 0.76265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1693
 20.5831  7.8917  4.3864  3.0342  2.3374  2.0754  1.6418  1.5746  1.1441  0.9713
  0.9713  0.8852  0.8852  0.8244  0.8244  0.6786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.55571764
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.36502477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12156755
  PAW double counting   =      3589.12737114    -3597.39671613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.55562219
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.08132454 eV

  energy without entropy =      -79.08132454  energy(sigma->0) =      -79.08132454


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




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


    POTLOK:  cpu time      1.7049: real time      1.7148
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     11.6400: real time     11.7244
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5911: real time      1.6008
    MIXING:  cpu time      0.0871: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time     15.0250: real time     15.1295

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.8986470E-02  (-0.9302905E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1639739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.528767      0.000000     -0.250213 electrons x Angstroem
 Tr[quadrupol]      -501.282998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027970 eV
 added-field ion interaction          2.328641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29033E-02    rms(broyden)= 0.29033E-02
  rms(prec ) = 0.62782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3125
 22.6278  9.1390  4.8377  3.3378  2.4169  2.1648  1.7412  1.4328  1.4328  1.0981
  1.0981  0.9106  0.9106  0.8308  0.8308  0.8241  0.6785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.84228085
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.66903466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.11022342
  PAW double counting   =      3592.86679918    -3601.13545251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.51853656
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.07233807 eV

  energy without entropy =      -79.07233807  energy(sigma->0) =      -79.07233807


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




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


    POTLOK:  cpu time      1.7009: real time      1.7170
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     12.2138: real time     12.2990
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5985: real time      1.6094
    MIXING:  cpu time      0.0970: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     15.6122: real time     15.7250

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.4523716E-02  (-0.5085157E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1638325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.575283      0.000000     -0.272224 electrons x Angstroem
 Tr[quadrupol]      -501.682460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033108 eV
 added-field ion interaction          2.533495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26670E-02    rms(broyden)= 0.26670E-02
  rms(prec ) = 0.56141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4453
 25.4316  9.6207  5.4385  3.5915  2.3617  2.2307  2.2307  1.6457  1.5211  1.0975
  1.0676  0.9155  0.9155  0.6785  0.8273  0.8273  0.8068  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.04199688
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.94278608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10947112
  PAW double counting   =      3593.23672915    -3601.50420538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.44040225
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.06781435 eV

  energy without entropy =      -79.06781435  energy(sigma->0) =      -79.06781435


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




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


    POTLOK:  cpu time      1.7024: real time      1.7129
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time     11.4407: real time     11.5282
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5880: real time      1.5971
    MIXING:  cpu time      0.0941: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time     14.8272: real time     14.9348

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.6434897E-02  (-0.7875879E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1633807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.655427      0.000000     -0.310148 electrons x Angstroem
 Tr[quadrupol]      -502.358477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042975 eV
 added-field ion interaction          2.886442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22325E-02    rms(broyden)= 0.22324E-02
  rms(prec ) = 0.46517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5377
 27.1914 10.3355  5.7476  3.6727  2.5018  2.5018  2.3380  1.5756  1.5756  1.4966
  1.2631  0.6785  0.9983  0.9983  0.8994  0.8994  0.8306  0.8306  0.8826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.38507700
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.12614344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10687594
  PAW double counting   =      3591.64247033    -3599.90841535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.59262615
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.06137945 eV

  energy without entropy =      -79.06137945  energy(sigma->0) =      -79.06137945


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




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


    POTLOK:  cpu time      1.7057: real time      1.7175
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     11.3488: real time     11.4297
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6047: real time      1.6143
    MIXING:  cpu time      0.0976: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     14.7589: real time     14.8623

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.4182779E-02  (-0.7688724E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1630224 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.732353      0.000000     -0.346550 electrons x Angstroem
 Tr[quadrupol]      -502.996078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053655 eV
 added-field ion interaction          3.225216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24236E-02    rms(broyden)= 0.24236E-02
  rms(prec ) = 0.42629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6542
 29.2870 11.0099  6.0200  4.7560  2.7936  2.7936  2.3489  1.7787  1.7787  1.3855
  1.3855  0.9935  0.9935  0.9017  0.9017  0.9188  0.8219  0.8219  0.6784  0.7156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.71317094
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.17513730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10512475
  PAW double counting   =      3590.39173208    -3598.65719277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.86627659
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05719667 eV

  energy without entropy =      -79.05719667  energy(sigma->0) =      -79.05719667


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




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


    POTLOK:  cpu time      1.7096: real time      1.7196
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     10.9510: real time     11.0483
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5924: real time      1.6017
    MIXING:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     14.3570: real time     14.4742

 eigenvalue-minimisations  :   596
 total energy-change (2. order) : 0.3813361E-02  (-0.9683620E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1628870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.839471      0.000000     -0.397238 electrons x Angstroem
 Tr[quadrupol]      -503.879539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070498 eV
 added-field ion interaction          3.696957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19357E-02    rms(broyden)= 0.19357E-02
  rms(prec ) = 0.34382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5799
 29.9287 11.0683  5.8946  5.2136  2.9328  2.9328  2.3480  1.7927  1.7927  1.4016
  1.4016  1.0075  1.0075  0.9083  0.9083  0.8727  0.8296  0.8296  0.6785  0.7148
  0.7148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16806797
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.09766528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.09990743
  PAW double counting   =      3590.62689052    -3598.89230900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.38965718
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05338331 eV

  energy without entropy =      -79.05338331  energy(sigma->0) =      -79.05338331


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




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


    POTLOK:  cpu time      1.7109: real time      1.7240
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     11.5436: real time     11.6294
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5986: real time      1.6076
    MIXING:  cpu time      0.1104: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time     14.9655: real time     15.0739

 eigenvalue-minimisations  :   628
 total energy-change (2. order) : 0.6330631E-03  (-0.9333641E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1626292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939002      0.000000     -0.444336 electrons x Angstroem
 Tr[quadrupol]      -504.697791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088206 eV
 added-field ion interaction          4.135280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18702E-02    rms(broyden)= 0.18702E-02
  rms(prec ) = 0.30123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5375
 30.2541 11.0444  5.6616  5.6616  3.0676  3.0676  2.3544  1.8376  1.8376  1.2350
  1.2350  1.3918  1.3918  1.0070  1.0070  0.6785  0.9074  0.9074  0.8778  0.8255
  0.8255  0.7481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.58868379
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.98212906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.09606874
  PAW double counting   =      3590.40238315    -3598.66762197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.92151712
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05275025 eV

  energy without entropy =      -79.05275025  energy(sigma->0) =      -79.05275025


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




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


    POTLOK:  cpu time      1.7202: real time      1.7326
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     11.6211: real time     11.8484
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5944: real time      1.6030
    MIXING:  cpu time      0.1082: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time     15.0459: real time     15.2950

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2893334E-02  (-0.1372905E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1623324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.076588      0.000000     -0.509442 electrons x Angstroem
 Tr[quadrupol]      -505.836313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115949 eV
 added-field ion interaction          4.741195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18511E-02    rms(broyden)= 0.18511E-02
  rms(prec ) = 0.25839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4093
 30.2404 11.0872  5.6865  5.6865  3.0414  3.0414  2.3524  1.8313  1.8313  1.3945
  1.3945  1.1754  1.1754  1.0059  1.0059  0.6785  0.9065  0.9065  0.8839  0.8251
  0.8251  0.7737  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.16685610
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.75150101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08946807
  PAW double counting   =      3591.00184162    -3599.26588551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.72780506
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05564358 eV

  energy without entropy =      -79.05564358  energy(sigma->0) =      -79.05564358


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




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


    POTLOK:  cpu time      1.7212: real time      1.7350
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time     12.0323: real time     12.1185
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6054: real time      1.6146
    MIXING:  cpu time      0.1139: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time     15.4748: real time     15.5848

 eigenvalue-minimisations  :   636
 total energy-change (2. order) :-0.4908607E-02  (-0.9467031E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1620780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.177334      0.000000     -0.557115 electrons x Angstroem
 Tr[quadrupol]      -506.681152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138665 eV
 added-field ion interaction          5.184873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17769E-02    rms(broyden)= 0.17769E-02
  rms(prec ) = 0.23172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4483
 30.1530 10.8929  5.3756  5.3756  3.3407  3.3407  2.9345  2.9345  2.3468  1.7745
  1.7745  1.3890  1.3890  0.9423  0.9423  1.0015  1.0015  0.6785  0.9012  0.9012
  0.8272  0.8272  0.7973  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.58781776
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.61690505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08606503
  PAW double counting   =      3591.41917598    -3599.68201199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.28607614
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.06055219 eV

  energy without entropy =      -79.06055219  energy(sigma->0) =      -79.06055219


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




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


    POTLOK:  cpu time      1.7224: real time      1.7363
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     11.8315: real time     11.9162
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5948: real time      1.6062
    MIXING:  cpu time      0.1206: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time     15.2716: real time     15.3823

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.7502212E-02  (-0.6818814E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1618375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.279259      0.000000     -0.605346 electrons x Angstroem
 Tr[quadrupol]      -507.555503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163713 eV
 added-field ion interaction          5.633741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12505E-02    rms(broyden)= 0.12505E-02
  rms(prec ) = 0.17102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8476
 28.5510 11.4407 11.4407 10.3478  5.1352  4.3270  2.7718  2.7718  2.3133  1.7286
  1.7286  1.4320  1.4320  1.0408  1.0408  1.0075  1.0075  0.6785  0.9064  0.9064
  0.8905  0.8214  0.8214  0.8246  0.8246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.01163747
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.49545554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08305805
  PAW double counting   =      3590.72927349    -3598.99096075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.83698934
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.06805440 eV

  energy without entropy =      -79.06805440  energy(sigma->0) =      -79.06805440


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




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


    POTLOK:  cpu time      1.7294: real time      1.7415
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     11.6444: real time     11.7284
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5964: real time      1.6052
    MIXING:  cpu time      0.1285: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     15.1005: real time     15.2065

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1035969E-01  (-0.7728459E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1615616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.384994      0.000000     -0.655380 electrons x Angstroem
 Tr[quadrupol]      -508.489442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191895 eV
 added-field ion interaction          6.099391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10421E-02    rms(broyden)= 0.10421E-02
  rms(prec ) = 0.13727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4982
 26.3950 26.3950 18.1075  9.9723  5.4672  4.2612  2.7423  2.7423  2.2929  1.9031
  1.6981  1.5417  1.5417  1.1704  1.1704  0.9773  0.9773  0.6785  0.9859  0.8885
  0.8885  0.8109  0.8362  0.8362  0.8359  0.8359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.44910551
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.42996764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08117660
  PAW double counting   =      3589.62436701    -3597.88535279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.34912499
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.07841409 eV

  energy without entropy =      -79.07841409  energy(sigma->0) =      -79.07841409


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




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


    POTLOK:  cpu time      1.7342: real time      1.7438
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     11.2589: real time     11.3415
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5917: real time      1.6028
    MIXING:  cpu time      0.1281: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time     14.7149: real time     14.8188

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.8177176E-02  (-0.3624714E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1614437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454022      0.000000     -0.688044 electrons x Angstroem
 Tr[quadrupol]      -509.135901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211500 eV
 added-field ion interaction          6.403384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76701E-03    rms(broyden)= 0.76700E-03
  rms(prec ) = 0.10601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3621
 41.2532 41.2532 13.4766 10.6569  5.7204  4.4395  2.8097  2.8097  2.3422  2.0091
  1.7093  1.5145  1.5145  1.2799  1.2799  1.0408  1.0408  0.6785  0.9486  0.9486
  0.9089  0.9089  0.8187  0.8634  0.8634  0.8439  0.8439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.73349441
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.36750377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07886973
  PAW double counting   =      3589.61056185    -3597.87105148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.70234421
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.08659126 eV

  energy without entropy =      -79.08659126  energy(sigma->0) =      -79.08659126


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




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


    POTLOK:  cpu time      1.7397: real time      1.7507
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time     11.9272: real time     12.0140
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5975: real time      1.6068
    MIXING:  cpu time      0.1348: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time     15.4014: real time     15.5091

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.4691031E-02  (-0.8056408E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1614422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.489492      0.000000     -0.704828 electrons x Angstroem
 Tr[quadrupol]      -509.505410

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221944 eV
 added-field ion interaction          6.559589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47876E-03    rms(broyden)= 0.47875E-03
  rms(prec ) = 0.78347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6797
 47.1203 47.1203 11.9406 11.9406  5.9131  4.8216  3.2639  2.7220  2.4252  2.0690
  2.0690  1.5879  1.5879  1.5533  1.0878  1.0878  1.0902  0.6785  0.9893  0.9893
  0.9250  0.9250  0.8956  0.8956  0.8382  0.8382  0.8383  0.8178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.87925436
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.38867984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07790832
  PAW double counting   =      3589.66536661    -3597.92585628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.83065768
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09128230 eV

  energy without entropy =      -79.09128230  energy(sigma->0) =      -79.09128230


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




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


    POTLOK:  cpu time      1.7594: real time      1.7692
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     10.9819: real time     11.0584
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5890: real time      1.5999
    MIXING:  cpu time      0.1412: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     14.4735: real time     14.5716

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.3182365E-02  (-0.2654495E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1614250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.512043      0.000000     -0.715500 electrons x Angstroem
 Tr[quadrupol]      -509.791913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228716 eV
 added-field ion interaction          6.658902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39017E-03    rms(broyden)= 0.39017E-03
  rms(prec ) = 0.66482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.8290
 50.8945 50.8945 12.0400 12.0400  6.1704  5.0470  3.4572  2.8165  2.5691  2.1601
  2.1601  1.6425  1.6425  1.4830  1.1450  1.1450  1.1205  1.0087  1.0087  0.6785
  0.9623  0.9623  0.8977  0.8977  0.8158  0.8491  0.8491  0.8416  0.8416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.97179622
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.45572575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07733570
  PAW double counting   =      3589.71959488    -3597.97996216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.85888577
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09446466 eV

  energy without entropy =      -79.09446466  energy(sigma->0) =      -79.09446466


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




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


    POTLOK:  cpu time      1.7762: real time      1.7859
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time     11.4559: real time     11.5419
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6002: real time      1.6097
    MIXING:  cpu time      0.1514: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     14.9855: real time     15.0921

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1902832E-02  (-0.1378925E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.525549      0.000000     -0.721891 electrons x Angstroem
 Tr[quadrupol]      -509.998041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232820 eV
 added-field ion interaction          6.718383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25930E-03    rms(broyden)= 0.25929E-03
  rms(prec ) = 0.55284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.7661
 51.7745 51.7745 12.0972 12.0972  6.2838  5.3007  3.6487  2.8917  2.4053  2.4053
  2.0563  1.6596  1.6596  1.6075  1.2886  1.2886  1.0768  1.0768  0.6785  1.0083
  1.0083  0.9494  0.9494  0.9034  0.9034  0.8156  0.8473  0.8473  0.8398  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02717277
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.55447257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07800611
  PAW double counting   =      3589.79289354    -3598.05316483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.81818474
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09636749 eV

  energy without entropy =      -79.09636749  energy(sigma->0) =      -79.09636749


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




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


    POTLOK:  cpu time      1.7738: real time      1.7839
    SETDIJ:  cpu time      0.0017: real time      0.0018
     EDDAV:  cpu time     10.6921: real time     10.7713
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5912: real time      1.6000
    MIXING:  cpu time      0.1516: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     14.2106: real time     14.3096

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.5699883E-03  (-0.2402399E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613758 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.529462      0.000000     -0.723742 electrons x Angstroem
 Tr[quadrupol]      -510.130381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234016 eV
 added-field ion interaction          6.735615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20464E-03    rms(broyden)= 0.20464E-03
  rms(prec ) = 0.49136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6250
 50.7278 50.7278 12.2304 12.2304  6.4927  5.7491  3.9770  3.0955  2.5438  2.5438
  2.1827  2.1827  1.6184  1.6184  1.5370  1.1355  1.1355  0.9573  0.9573  1.0582
  1.0069  1.0069  0.6785  0.9856  0.8996  0.8996  0.8160  0.8503  0.8503  0.8402
  0.8402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04320913
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.65826490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07808010
  PAW double counting   =      3589.58662114    -3597.84673672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.73122845
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09693748 eV

  energy without entropy =      -79.09693748  energy(sigma->0) =      -79.09693748


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




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


    POTLOK:  cpu time      1.7663: real time      1.7790
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     10.1169: real time     10.1886
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6002: real time      1.6120
    MIXING:  cpu time      0.1572: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     13.6426: real time     13.7403

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.6618707E-03  (-0.4478196E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.524588      0.000000     -0.721436 electrons x Angstroem
 Tr[quadrupol]      -510.223454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232527 eV
 added-field ion interaction          6.714150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22375E-03    rms(broyden)= 0.22375E-03
  rms(prec ) = 0.45439E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5640
 51.1336 51.1336 12.3496 12.3496  7.1171  5.6959  4.3437  3.2199  2.6918  2.5446
  2.1795  2.1795  1.6290  1.6290  1.5008  1.2721  1.2721  1.1686  1.0844  1.0844
  0.6785  0.9422  0.9422  0.9747  0.9747  0.8956  0.8956  0.8147  0.8383  0.8383
  0.8377  0.8377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02323318
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10937.84009298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07930865
  PAW double counting   =      3589.55896889    -3597.81900638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.53006918
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09627561 eV

  energy without entropy =      -79.09627561  energy(sigma->0) =      -79.09627561


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




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


    POTLOK:  cpu time      1.7466: real time      1.7577
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time     10.0168: real time     10.0957
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5922: real time      1.6023
    MIXING:  cpu time      0.1646: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time     13.5225: real time     13.6235

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2813784E-03  (-0.2801435E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.526609      0.000000     -0.722392 electrons x Angstroem
 Tr[quadrupol]      -510.397356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233143 eV
 added-field ion interaction          6.723048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18102E-03    rms(broyden)= 0.18102E-03
  rms(prec ) = 0.39329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5135
 50.6405 50.6405 12.5861 12.5861  8.0988  6.0949  4.8719  3.5234  2.7261  2.7261
  2.3062  2.3062  2.0299  1.6470  1.6470  1.5423  1.1394  1.1394  1.1337  0.6785
  0.9758  0.9758  0.9910  0.9910  0.9947  0.9947  0.8914  0.8914  0.8438  0.8438
  0.8131  0.8382  0.8382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.03151404
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.00303747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07963324
  PAW double counting   =      3589.55087638    -3597.81093229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.37599310
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09655699 eV

  energy without entropy =      -79.09655699  energy(sigma->0) =      -79.09655699


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




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


    POTLOK:  cpu time      1.7530: real time      1.7638
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time     10.4029: real time     10.4799
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      1.5997: real time      1.6122
    MIXING:  cpu time      0.1739: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time     13.9314: real time     14.0333

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.1064099E-02  (-0.6677327E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1614062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.518624      0.000000     -0.718614 electrons x Angstroem
 Tr[quadrupol]      -510.495637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230711 eV
 added-field ion interaction          6.687884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18689E-03    rms(broyden)= 0.18689E-03
  rms(prec ) = 0.35792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4575
 50.6512 50.6512 12.8756 12.8756  9.2401  6.1778  5.1464  3.7003  2.9243  2.5983
  2.4953  2.2404  2.0918  1.6398  1.6398  1.5094  1.1589  1.1589  1.1717  1.1717
  1.1362  0.6785  0.9422  0.9422  0.9726  0.9726  0.8933  0.8933  0.8387  0.8387
  0.8475  0.8475  0.8206  0.8120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.99878299
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.17971490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08012139
  PAW double counting   =      3589.61704264    -3597.87732140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.16578582
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09549289 eV

  energy without entropy =      -79.09549289  energy(sigma->0) =      -79.09549289


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




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


    POTLOK:  cpu time      1.7568: real time      1.7674
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time      8.9658: real time      9.0398
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5935: real time      1.6063
    MIXING:  cpu time      0.1779: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time     12.4959: real time     12.5946

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1202561E-03  (-0.1330308E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1614029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.517576      0.000000     -0.718118 electrons x Angstroem
 Tr[quadrupol]      -510.585371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230393 eV
 added-field ion interaction          6.683270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15662E-03    rms(broyden)= 0.15662E-03
  rms(prec ) = 0.32183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4311
 51.1568 51.1568 12.7976 12.7976 10.4083  6.3199  5.4005  3.9136  3.1200  2.5348
  2.5348  2.1198  2.1198  1.9708  1.6175  1.5645  1.5645  1.2529  1.1442  1.1022
  1.1022  1.0224  1.0224  0.9530  0.9530  0.6785  0.9121  0.9121  0.8941  0.8941
  0.8359  0.8359  0.8118  0.8327  0.8327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.99448733
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.27577903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08046757
  PAW double counting   =      3589.61797671    -3597.87827388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.06563355
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09537263 eV

  energy without entropy =      -79.09537263  energy(sigma->0) =      -79.09537263


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




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


    POTLOK:  cpu time      1.7590: real time      1.7712
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      8.8610: real time      8.9430
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6043: real time      1.6134
    MIXING:  cpu time      0.1843: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time     12.4106: real time     12.5149

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2125897E-03  (-0.1552620E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.518958      0.000000     -0.718772 electrons x Angstroem
 Tr[quadrupol]      -510.713993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230812 eV
 added-field ion interaction          6.689355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15834E-03    rms(broyden)= 0.15834E-03
  rms(prec ) = 0.30107E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4079
 51.4791 51.4791 12.6967 12.4726 12.4726  6.4460  5.6280  4.1467  3.2679  2.6510
  2.3364  2.3364  2.3051  1.9362  1.6952  1.6952  1.4540  1.3572  1.1299  1.1299
  1.1184  1.1184  0.6785  0.9322  0.9322  0.9851  0.9851  0.9489  0.9489  0.8725
  0.8725  0.8474  0.8474  0.8346  0.8346  0.8112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00015224
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.37434617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08073257
  PAW double counting   =      3589.60811528    -3597.86836083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.97326053
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09558522 eV

  energy without entropy =      -79.09558522  energy(sigma->0) =      -79.09558522


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.7562: real time      1.7660
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      8.4941: real time      8.5593
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5927: real time      1.6020
    MIXING:  cpu time      0.1884: real time      0.1899
    --------------------------------------------
      LOOP:  cpu time     12.0336: real time     12.1194

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1789137E-03  (-0.8762450E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.520166      0.000000     -0.719344 electrons x Angstroem
 Tr[quadrupol]      -510.823454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231180 eV
 added-field ion interaction          6.694677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12335E-03    rms(broyden)= 0.12335E-03
  rms(prec ) = 0.26472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3984
 51.7291 51.7291 15.2455 12.2034 12.2034  6.6379  5.8418  4.4366  3.3963  2.8248
  2.4122  2.4122  2.1981  1.9858  1.6879  1.6879  1.5436  1.4185  1.4185  1.1022
  1.1022  1.0979  1.0979  0.6785  0.9455  0.9455  0.9726  0.9726  0.9957  0.8844
  0.8844  0.8428  0.8428  0.8657  0.8421  0.8421  0.8116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00510684
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.44681491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08056524
  PAW double counting   =      3589.59134891    -3597.85152112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.90583132
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09576414 eV

  energy without entropy =      -79.09576414  energy(sigma->0) =      -79.09576414


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.7435: real time      1.7558
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      8.6899: real time      8.7502
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5957: real time      1.6077
    MIXING:  cpu time      0.2026: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time     12.2337: real time     12.3193

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2097679E-03  (-0.1317921E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.521603      0.000000     -0.720024 electrons x Angstroem
 Tr[quadrupol]      -510.945005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231617 eV
 added-field ion interaction          6.701005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12211E-03    rms(broyden)= 0.12211E-03
  rms(prec ) = 0.24432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3833
 52.0277 52.0277 17.1254 12.1133 12.1133  6.4585  6.4585  4.6536  3.6280  2.8472
  2.5897  2.3137  2.1727  2.1727  1.7792  1.7792  1.4883  1.4883  1.4335  1.1359
  1.1359  1.1645  1.0889  1.0889  0.6785  0.9428  0.9428  0.9543  0.9543  0.9895
  0.8902  0.8902  0.8408  0.8408  0.8649  0.8417  0.8417  0.8096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.01099768
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.51936395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08045437
  PAW double counting   =      3589.56930059    -3597.82946603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.83927879
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09597390 eV

  energy without entropy =      -79.09597390  energy(sigma->0) =      -79.09597390


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.7434: real time      1.7529
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      9.2596: real time      9.3245
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      1.5934: real time      1.6028
    MIXING:  cpu time      0.2060: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     12.8044: real time     12.8893

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4914476E-03  (-0.1666585E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.525076      0.000000     -0.721667 electrons x Angstroem
 Tr[quadrupol]      -511.100088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232675 eV
 added-field ion interaction          6.716297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12850E-03    rms(broyden)= 0.12850E-03
  rms(prec ) = 0.22644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4082
 51.9873 51.9873 19.6684 12.1354 12.1354  7.1647  6.4661  5.1122  3.8667  3.1797
  2.6003  2.6003  2.3624  2.0447  2.0447  1.6881  1.6881  1.4676  1.4676  1.3885
  1.3031  1.0987  1.0987  1.0762  1.0762  0.6785  0.9445  0.9445  0.9638  0.9638
  0.8954  0.8954  0.8797  0.8797  0.8433  0.8433  0.8356  0.8356  0.8101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02523156
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.58514733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08022182
  PAW double counting   =      3589.60681823    -3597.86693816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.78803369
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09646535 eV

  energy without entropy =      -79.09646535  energy(sigma->0) =      -79.09646535


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.7371: real time      1.7464
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.4928: real time      8.5568
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5946: real time      1.6038
    MIXING:  cpu time      0.2186: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     12.0449: real time     12.1292

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1574480E-03  (-0.1310341E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.526117      0.000000     -0.722159 electrons x Angstroem
 Tr[quadrupol]      -511.290709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232993 eV
 added-field ion interaction          6.720884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98476E-04    rms(broyden)= 0.98476E-04
  rms(prec ) = 0.18228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3888
 51.8972 51.8972 21.5379 12.0931 12.0931  7.9325  6.2042  5.6312  4.0319  3.3697
  2.5986  2.5986  2.2090  2.2090  2.2038  1.7340  1.7340  1.6028  1.6028  1.5420
  1.1401  1.1401  1.0778  1.0778  0.6785  1.0742  1.0742  0.9415  0.9415  0.9625
  0.9625  0.9504  0.8922  0.8922  0.8414  0.8414  0.8534  0.8534  0.8278  0.8063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02950011
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.67761116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08019385
  PAW double counting   =      3589.56118993    -3597.82132313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.69995460
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09662280 eV

  energy without entropy =      -79.09662280  energy(sigma->0) =      -79.09662280


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.7278: real time      1.7386
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      8.5939: real time      8.6577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.6042: real time      1.6150
    MIXING:  cpu time      0.2213: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time     12.1493: real time     12.2361

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8720539E-04  (-0.2829530E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.526687      0.000000     -0.722429 electrons x Angstroem
 Tr[quadrupol]      -511.419019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233167 eV
 added-field ion interaction          6.723392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66626E-04    rms(broyden)= 0.66624E-04
  rms(prec ) = 0.14893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4608
 52.0382 52.0382 24.3363 12.0782 12.0782 10.0920  6.3484  6.0497  4.3674  3.5812
  2.6763  2.6763  2.4132  2.4132  2.1381  2.1381  1.6185  1.6185  1.4947  1.4947
  1.5211  1.0950  1.0950  1.1289  1.1029  1.1029  0.6785  0.9429  0.9429  0.9564
  0.9564  0.8973  0.8973  0.9167  0.9167  0.8417  0.8417  0.8743  0.8435  0.8435
  0.8083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.03183463
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.72878031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08011317
  PAW double counting   =      3589.56412618    -3597.82420450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.65118138
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09671000 eV

  energy without entropy =      -79.09671000  energy(sigma->0) =      -79.09671000


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.7235: real time      1.7333
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      8.5799: real time      8.6555
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5999: real time      1.6134
    MIXING:  cpu time      0.2308: real time      0.2320
    --------------------------------------------
      LOOP:  cpu time     12.1364: real time     12.2364

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3375426E-03  (-0.4311124E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.529090      0.000000     -0.723566 electrons x Angstroem
 Tr[quadrupol]      -511.597902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233902 eV
 added-field ion interaction          6.733975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88494E-04    rms(broyden)= 0.88494E-04
  rms(prec ) = 0.14370E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5063
 51.9603 51.9603 27.9025 12.1290 11.8484 11.8484  6.3483  6.3483  4.5545  3.7442
  2.8127  2.8127  2.4597  2.4597  2.1525  2.1525  1.6457  1.6457  1.6228  1.6228
  1.5152  1.1439  1.1266  1.1266  1.0973  1.0973  0.6785  0.9442  0.9442  0.9937
  0.9937  0.9686  0.9686  0.8919  0.8919  0.8401  0.8401  0.8498  0.8498  0.8110
  0.8305  0.8305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04168331
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.78315162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08011257
  PAW double counting   =      3589.55306738    -3597.81317760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.60696380
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09704755 eV

  energy without entropy =      -79.09704755  energy(sigma->0) =      -79.09704755


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.7186: real time      1.7283
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      8.4018: real time      8.4618
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5930: real time      1.6027
    MIXING:  cpu time      0.2400: real time      0.2412
    --------------------------------------------
      LOOP:  cpu time     11.9554: real time     12.0361

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2119654E-03  (-0.2632419E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.527526      0.000000     -0.722826 electrons x Angstroem
 Tr[quadrupol]      -511.689215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233423 eV
 added-field ion interaction          6.727086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64371E-04    rms(broyden)= 0.64370E-04
  rms(prec ) = 0.11787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5806
 51.8691 51.8691 32.5663 13.7248 11.7182 11.7182  6.5509  6.5509  4.8429  3.9831
  3.2762  2.6382  2.6382  2.2896  2.2896  1.9553  1.9553  1.7703  1.5047  1.5047
  1.5345  1.5345  1.1434  1.1434  1.0904  1.0904  0.6785  0.9460  0.9460  1.0332
  1.0068  1.0068  0.9661  0.9661  0.8948  0.8948  0.8420  0.8420  0.8589  0.8589
  0.8104  0.8319  0.8319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.03527216
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.81973116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08021848
  PAW double counting   =      3589.55535155    -3597.81548194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.56384690
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09683558 eV

  energy without entropy =      -79.09683558  energy(sigma->0) =      -79.09683558


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.7123: real time      1.7216
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.2088: real time      8.2671
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6023: real time      1.6116
    MIXING:  cpu time      0.2518: real time      0.2531
    --------------------------------------------
      LOOP:  cpu time     11.7771: real time     11.8553

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2339145E-03  (-0.5086529E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.525808      0.000000     -0.722013 electrons x Angstroem
 Tr[quadrupol]      -511.796810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232899 eV
 added-field ion interaction          6.719523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55643E-04    rms(broyden)= 0.55642E-04
  rms(prec ) = 0.10067E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6391
 51.8789 51.8789 36.2876 14.9133 11.6619 11.6619  6.7811  6.7811  5.2007  4.2763
  3.4451  2.8283  2.5363  2.3238  2.2750  2.2750  1.8272  1.8272  1.8158  1.7184
  1.5051  1.5051  1.1958  1.1958  1.0905  1.0905  1.1379  0.6785  1.0623  1.0623
  0.9441  0.9441  0.9655  0.9655  0.9369  0.8915  0.8915  0.8413  0.8413  0.8562
  0.8562  0.8106  0.8299  0.8299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02823415
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.85336352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08032201
  PAW double counting   =      3589.58663045    -3597.84677190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.52303509
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09660167 eV

  energy without entropy =      -79.09660167  energy(sigma->0) =      -79.09660167


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.7060: real time      1.7224
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.2891: real time      8.3796
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.5989: real time      1.6095
    MIXING:  cpu time      0.2316: real time      0.2329
    --------------------------------------------
      LOOP:  cpu time     11.8293: real time     11.9481

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2545752E-03  (-0.4290997E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.523938      0.000000     -0.721128 electrons x Angstroem
 Tr[quadrupol]      -511.925506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232328 eV
 added-field ion interaction          6.711285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50435E-04    rms(broyden)= 0.50434E-04
  rms(prec ) = 0.83884E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2530
 51.9315 51.9315 39.6130 15.7711 11.6855 11.6855  7.0965  7.0965  5.6588  4.4452
  3.6007  2.8042  2.4324  2.4324  2.3302  2.1631  1.9858  1.9858  1.6502  1.6502
  1.4821  1.4821  1.4789  1.1557  1.1557  1.0490  1.0490  0.6833  0.9550  0.9550
  1.0144  0.8106  0.8106  0.7867  0.8139  0.8952  0.8952  0.9294  0.8848  0.8848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.02056662
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.88282301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08033849
  PAW double counting   =      3589.57974847    -3597.83987458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.48568531
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09634709 eV

  energy without entropy =      -79.09634709  energy(sigma->0) =      -79.09634709


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.7219: real time      1.7337
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      9.3621: real time      9.4301
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5914: real time      1.6017
    MIXING:  cpu time      0.2210: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     12.8985: real time     12.9900

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.9430055E-04  (-0.2390758E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.523230      0.000000     -0.720793 electrons x Angstroem
 Tr[quadrupol]      -512.030117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232113 eV
 added-field ion interaction          6.708169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46626E-04    rms(broyden)= 0.46624E-04
  rms(prec ) = 0.72438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2415
 52.0069 52.0069 41.9915 16.2815 11.7378 11.7378  7.8942  6.7136  5.9996  4.5381
  3.6916  2.9626  2.5026  2.5026  2.3052  2.0775  2.0775  2.0521  1.6490  1.6490
  1.6356  1.6356  1.5425  1.1295  1.1295  0.6839  1.0285  1.0285  0.9596  0.9596
  1.0362  1.0362  0.8133  0.8133  0.7872  0.7992  0.9630  0.8942  0.8942  0.8763
  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.01766657
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.90153986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08037787
  PAW double counting   =      3589.55753727    -3597.81768356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.46399330
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09625279 eV

  energy without entropy =      -79.09625279  energy(sigma->0) =      -79.09625279


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      1.7188: real time      1.7334
    SETDIJ:  cpu time      0.0018: real time      0.0017
     EDDAV:  cpu time      8.4927: real time      8.5578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5909: real time      1.6046
    MIXING:  cpu time      0.2280: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time     12.0325: real time     12.1273

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2941565E-04  (-0.1863089E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.522979      0.000000     -0.720674 electrons x Angstroem
 Tr[quadrupol]      -512.151173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232036 eV
 added-field ion interaction          6.707063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48525E-04    rms(broyden)= 0.48524E-04
  rms(prec ) = 0.64730E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2969
 52.1302 52.1302 45.2071 17.3041 11.7101 11.7101  9.1420  6.4883  6.4883  4.7806
  3.9657  3.2605  2.7627  2.4767  2.3249  2.3249  2.2398  1.9429  1.7706  1.7706
  1.5855  1.5855  1.4781  1.1465  1.1465  1.1142  1.1142  0.6865  1.0445  1.0445
  0.9592  0.9592  0.8279  0.8279  0.9743  0.9026  0.9026  0.7871  0.8119  0.8978
  0.8719  0.8719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.01663715
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.91707339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08030434
  PAW double counting   =      3589.55214656    -3597.81230235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.44731790
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09622338 eV

  energy without entropy =      -79.09622338  energy(sigma->0) =      -79.09622338


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      1.7231: real time      1.7329
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      9.0813: real time      9.1451
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6002: real time      1.6099
    MIXING:  cpu time      0.2418: real time      0.2431
    --------------------------------------------
      LOOP:  cpu time     12.6484: real time     12.7330

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1251452E-03  (-0.1767380E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.522040      0.000000     -0.720230 electrons x Angstroem
 Tr[quadrupol]      -512.259780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231750 eV
 added-field ion interaction          6.702927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40487E-04    rms(broyden)= 0.40486E-04
  rms(prec ) = 0.50355E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.2820
 52.0346 52.0346 47.6471 18.0230 11.5990 11.5990 10.1679  6.5774  6.5774  4.8763
  4.0933  3.3590  2.7064  2.4382  2.4382  2.2285  2.1307  2.1307  1.7268  1.7268
  1.6691  1.5351  1.5351  1.4816  1.1277  1.1277  1.0762  1.0762  0.6850  0.9794
  0.9794  0.9899  0.9899  0.8186  0.8186  1.0186  0.9731  0.7902  0.8078  0.8907
  0.8907  0.8760  0.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.01278661
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.93238324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08038915
  PAW double counting   =      3589.56895225    -3597.82911054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.42811468
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09609823 eV

  energy without entropy =      -79.09609823  energy(sigma->0) =      -79.09609823


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      1.7214: real time      1.7307
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      8.9735: real time      9.0422
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5931: real time      1.6041
    MIXING:  cpu time      0.2477: real time      0.2499
    --------------------------------------------
      LOOP:  cpu time     12.5377: real time     12.6288

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.5700768E-04  (-0.1095443E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.521596      0.000000     -0.720020 electrons x Angstroem
 Tr[quadrupol]      -512.324827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231615 eV
 added-field ion interaction          6.700971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35675E-04    rms(broyden)= 0.35675E-04
  rms(prec ) = 0.42015E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.3515
 52.1377 52.1377 50.5885 19.3670 11.8413 11.5768 11.5768  6.7060  6.7060  5.2801
  4.2423  3.5536  2.7304  2.7304  2.4429  2.2721  2.2721  2.2563  1.9237  1.7132
  1.7132  1.5844  1.5844  1.4618  1.2502  1.2502  1.1632  1.1632  1.0482  1.0482
  0.6851  0.9429  0.9429  1.0120  0.8164  0.8164  0.8922  0.8922  0.9224  0.9224
  0.8487  0.8487  0.7926  0.8093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.01096603
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.93782615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08039904
  PAW double counting   =      3589.58710462    -3597.84726423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.42080276
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09604122 eV

  energy without entropy =      -79.09604122  energy(sigma->0) =      -79.09604122


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      1.7162: real time      1.7276
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      8.7868: real time      8.8596
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5985: real time      1.6082
    MIXING:  cpu time      0.2308: real time      0.2321
    --------------------------------------------
      LOOP:  cpu time     12.3340: real time     12.4294

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1348785E-03  (-0.1673994E-07)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.520581      0.000000     -0.719540 electrons x Angstroem
 Tr[quadrupol]      -512.392759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231306 eV
 added-field ion interaction          6.696502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25100E-04    rms(broyden)= 0.25099E-04
  rms(prec ) = 0.28410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.4460
 64.9276 57.7392 22.2690 18.4847 12.6862 10.8328  6.9730  7.0666  5.6996  4.3154
  3.8208  3.2438  2.7280  2.4919  2.4919  2.1475  2.1475  2.2501  2.2501  1.7038
  1.7038  1.6544  1.6544  1.2374  1.2374  1.2596  1.2596  1.0497  1.0497  0.8997
  0.8997  0.7169  0.7605  0.8007  0.8007  0.9457  0.9457  0.8565  0.9540  0.8861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00680598
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94359682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08042916
  PAW double counting   =      3589.58100135    -3597.84116872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.41075950
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09590634 eV

  energy without entropy =      -79.09590634  energy(sigma->0) =      -79.09590634


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      1.7168: real time      1.7291
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      9.7336: real time      9.8165
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5955: real time      1.6040
    MIXING:  cpu time      0.2199: real time      0.2210
    --------------------------------------------
      LOOP:  cpu time     13.2677: real time     13.3725

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.6433819E-04  (-0.9205303E-08)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.520098      0.000000     -0.719311 electrons x Angstroem
 Tr[quadrupol]      -512.420462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231159 eV
 added-field ion interaction          6.694377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18882E-04    rms(broyden)= 0.18882E-04
  rms(prec ) = 0.21175E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.4843
 64.8204 61.2222 24.0660 18.4813 13.4937 10.8622  7.5206  7.0017  5.7089  4.3451
  3.7924  3.2357  2.9971  2.4949  2.4949  2.2659  2.2659  2.1074  2.1074  1.6925
  1.6925  1.7145  1.6376  1.6376  1.0773  1.0773  1.0774  1.0774  1.1540  1.1540
  1.1582  0.7843  0.7843  0.7197  0.9424  0.9424  0.7986  0.7986  0.8567  0.9098
  0.8863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00482742
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94552428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08042137
  PAW double counting   =      3589.58067142    -3597.84083966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40678051
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09584201 eV

  energy without entropy =      -79.09584201  energy(sigma->0) =      -79.09584201


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      1.7127: real time      1.7226
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      8.6807: real time      8.7534
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5998: real time      1.6092
    MIXING:  cpu time      0.2316: real time      0.2328
    --------------------------------------------
      LOOP:  cpu time     12.2277: real time     12.3209

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.5240584E-04  (-0.6207328E-08)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519704      0.000000     -0.719125 electrons x Angstroem
 Tr[quadrupol]      -512.436251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231039 eV
 added-field ion interaction          6.692640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15909E-04    rms(broyden)= 0.15909E-04
  rms(prec ) = 0.17389E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.7842
 68.2680 68.2680 27.9583 18.7802 14.5246 10.7346  8.3122  6.9902  5.7906  4.4118
  4.1531  3.4590  3.0866  2.4441  2.4441  2.1025  2.1025  2.3203  2.1984  2.1984
  1.8150  1.8150  1.6613  1.6613  1.3767  1.3767  1.1725  1.1725  1.0164  1.0164
  0.7280  0.7280  0.7791  0.7791  0.8791  0.8791  0.8519  0.9607  0.9607  0.9319
  0.9319  0.8940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00321055
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94628812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08041067
  PAW double counting   =      3589.58036268    -3597.84054246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40432513
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09578960 eV

  energy without entropy =      -79.09578960  energy(sigma->0) =      -79.09578960


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      1.7183: real time      1.7286
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      9.0578: real time      9.1378
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.5925: real time      1.6010
    MIXING:  cpu time      0.2387: real time      0.2399
    --------------------------------------------
      LOOP:  cpu time     12.6094: real time     12.7092

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.1322814E-04  (-0.3794286E-08)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519598      0.000000     -0.719075 electrons x Angstroem
 Tr[quadrupol]      -512.452776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231007 eV
 added-field ion interaction          6.692174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13584E-04    rms(broyden)= 0.13584E-04
  rms(prec ) = 0.14486E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.9177
 71.8765 71.8765 30.1250 19.0469 14.7718 10.9577  8.4672  7.0323  5.6687  4.7720
  4.2261  3.7956  3.0930  2.5410  2.5410  2.4814  2.1820  2.1820  2.2031  2.2031
  1.7298  1.7298  1.6428  1.6428  1.3524  1.3524  1.2413  1.2413  0.9923  0.9923
  1.0243  1.0243  0.7132  0.7789  0.7789  0.7900  0.9556  0.9556  0.8334  0.9299
  0.9299  0.8944  0.8944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00277674
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94663914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08040126
  PAW double counting   =      3589.58043343    -3597.84061409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40351678
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09577637 eV

  energy without entropy =      -79.09577637  energy(sigma->0) =      -79.09577637


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      1.7142: real time      1.7239
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time      9.5475: real time      9.6207
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.6088: real time      1.6202
    MIXING:  cpu time      0.2499: real time      0.2517
    --------------------------------------------
      LOOP:  cpu time     13.1232: real time     13.2193

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.2887995E-04  (-0.2323143E-08)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519383      0.000000     -0.718973 electrons x Angstroem
 Tr[quadrupol]      -512.458746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230941 eV
 added-field ion interaction          6.691226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86299E-05    rms(broyden)= 0.86297E-05
  rms(prec ) = 0.93527E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   7.0775
 83.4074 69.0570 32.0619 19.2086 14.9927 11.1679  8.7376  7.0150  5.5249  5.5249
  4.2923  3.9697  3.0928  2.8364  2.4900  2.4900  2.2768  2.0628  2.0628  1.7354
  1.7354  2.0647  1.7203  1.6474  1.6474  1.4766  1.4766  1.1420  1.1420  0.9815
  0.9815  0.9649  0.9649  0.7588  0.7588  0.7165  1.0520  0.9578  0.9578  0.7677
  0.7986  0.9005  0.9005  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00189428
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94700495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08041017
  PAW double counting   =      3589.57916406    -3597.83934171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40225156
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09574749 eV

  energy without entropy =      -79.09574749  energy(sigma->0) =      -79.09574749


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      1.7203: real time      1.7292
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.9855: real time      9.0492
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.5948: real time      1.6034
    MIXING:  cpu time      0.2306: real time      0.2318
    --------------------------------------------
      LOOP:  cpu time     12.5330: real time     12.6156

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2313377E-04  (-0.1252350E-08)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519211      0.000000     -0.718892 electrons x Angstroem
 Tr[quadrupol]      -512.461807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230889 eV
 added-field ion interaction          6.690471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55988E-05    rms(broyden)= 0.55987E-05
  rms(prec ) = 0.61735E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.8972
 90.9583 44.2721 33.1357 15.5117 11.8786  9.3485  7.6562  6.0914  5.4166  4.4640
  3.6835  2.8784  2.6245  2.3827  2.3827  1.7493  1.7493  2.0237  2.0237  2.2113
  2.0319  1.8929  1.8929  1.6376  1.5558  1.1571  1.1571  1.1704  1.1704  0.7466
  0.7466  0.7371  0.9354  0.9354  0.8149  0.8972  0.8972  0.9675  0.9675  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00119181
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94731077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08041572
  PAW double counting   =      3589.57874279    -3597.83892030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40122584
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09572436 eV

  energy without entropy =      -79.09572436  energy(sigma->0) =      -79.09572436


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      1.7228: real time      1.7326
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      8.8860: real time      8.9478
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.6004: real time      1.6108
    MIXING:  cpu time      0.2200: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time     12.4312: real time     12.5144

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.7605725E-05  (-0.5497009E-09)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519154      0.000000     -0.718864 electrons x Angstroem
 Tr[quadrupol]      -512.464592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230872 eV
 added-field ion interaction          6.690218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37137E-05    rms(broyden)= 0.37136E-05
  rms(prec ) = 0.40274E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.9089
 94.6996 43.7804 34.0569 15.6734 11.8643  9.8594  7.7635  6.0972  5.5119  4.5321
  4.0066  3.3321  2.5784  2.5784  2.3793  2.3109  2.3109  2.0864  2.0864  1.6162
  1.6162  2.0157  1.6753  1.4587  1.4587  1.5509  1.1990  1.1990  1.2925  0.9087
  0.9087  0.7453  0.7453  0.7377  0.8060  0.8060  1.1081  1.0220  0.9445  0.9700
  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00095595
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94778922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08042348
  PAW double counting   =      3589.57970680    -3597.83988715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40050883
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09571675 eV

  energy without entropy =      -79.09571675  energy(sigma->0) =      -79.09571675


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      1.7305: real time      1.7398
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      8.5001: real time      8.5590
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.5939: real time      1.6026
    MIXING:  cpu time      0.2315: real time      0.2327
    --------------------------------------------
      LOOP:  cpu time     12.0582: real time     12.1362

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1749380E-05  (-0.2887484E-09)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519140      0.000000     -0.718858 electrons x Angstroem
 Tr[quadrupol]      -512.466281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230868 eV
 added-field ion interaction          6.690157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28543E-05    rms(broyden)= 0.28542E-05
  rms(prec ) = 0.29753E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.8243
 95.9159 43.9155 34.1760 15.7265 11.8845  9.9978  7.8511  5.7756  5.7756  4.5930
  4.3071  3.3797  2.5629  2.5629  2.3455  2.3144  2.3144  2.0752  2.0752  1.7119
  1.7119  2.0610  1.6998  1.5192  1.5192  1.5419  1.2114  1.2114  0.9003  0.9003
  1.1944  1.1944  0.7482  0.7482  0.7383  0.8531  0.8531  0.7987  1.0683  0.9490
  0.9684  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00089939
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94817543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08043096
  PAW double counting   =      3589.58085740    -3597.84103729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40007226
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09571500 eV

  energy without entropy =      -79.09571500  energy(sigma->0) =      -79.09571500


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      1.7313: real time      1.7405
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      8.9805: real time      9.0432
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     10.7166: real time     10.7885

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1418439E-06  (-0.1135556E-09)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519139      0.000000     -0.718857 electrons x Angstroem
 Tr[quadrupol]      -512.466760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230867 eV
 added-field ion interaction          6.690151 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.00089394
  Ewald energy   TEWEN  =      9535.67131949
  -Hartree energ DENC   =    -10938.94815949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08042818
  PAW double counting   =      3589.58082449    -3597.84100462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.40007957
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09571486 eV

  energy without entropy =      -79.09571486  energy(sigma->0) =      -79.09571486


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




 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 -61.1528       2 -59.4478       3 -58.9074       4 -61.5808       5 -45.3659
       6 -43.6085       7 -43.2062       8 -45.9423       9 -72.5060      10 -73.0324
      11 -74.6059      12 -75.0481
 
 
 
 E-fermi :  -7.3802     XC(G=0):  -0.8303     alpha+bet : -0.2655

 Fermi energy:        -7.3802123706

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1445      2.00000
      2     -23.7099      2.00000
      3     -22.1748      2.00000
      4     -21.6423      2.00000
      5     -16.0625      2.00000
      6     -15.5230      2.00000
      7     -14.0350      2.00000
      8     -13.6150      2.00000
      9     -10.3702      2.00000
     10     -10.1722      2.00000
     11     -10.1300      2.00000
     12      -9.8712      2.00000
     13      -9.6774      2.00000
     14      -9.5909      2.00000
     15      -8.2937      2.00000
     16      -8.1690      2.00000
     17      -8.1419      2.00000
     18      -7.6178      2.00000
     19      -7.5540      2.00000
     20      -7.5413      2.00000
     21      -6.2203      0.00000
     22      -5.0342      0.00000
     23      -4.5164      0.00000
     24      -4.5163      0.00000
     25      -4.0531      0.00000
     26      -3.3303      0.00000
     27      -3.3301      0.00000
     28      -3.2683      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.1444      2.00000
      2     -23.7100      2.00000
      3     -22.1749      2.00000
      4     -21.6423      2.00000
      5     -16.0625      2.00000
      6     -15.5230      2.00000
      7     -14.0348      2.00000
      8     -13.6152      2.00000
      9     -10.3705      2.00000
     10     -10.1756      2.00000
     11     -10.1291      2.00000
     12      -9.8707      2.00000
     13      -9.6730      2.00000
     14      -9.5924      2.00000
     15      -8.2915      2.00000
     16      -8.1699      2.00000
     17      -8.1417      2.00000
     18      -7.6178      2.00000
     19      -7.5565      2.00000
     20      -7.5403      2.00000
     21      -6.1522      0.00000
     22      -5.1298      0.00000
     23      -4.9660      0.00000
     24      -3.9850      0.00000
     25      -3.9436      0.00000
     26      -3.7666      0.00000
     27      -3.2076      0.00000
     28      -2.9632      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1444      2.00000
      2     -23.7100      2.00000
      3     -22.1749      2.00000
      4     -21.6422      2.00000
      5     -16.0625      2.00000
      6     -15.5230      2.00000
      7     -14.0345      2.00000
      8     -13.6155      2.00000
      9     -10.3711      2.00000
     10     -10.1810      2.00000
     11     -10.1277      2.00000
     12      -9.8697      2.00000
     13      -9.6661      2.00000
     14      -9.5950      2.00000
     15      -8.2881      2.00000
     16      -8.1713      2.00000
     17      -8.1414      2.00000
     18      -7.6177      2.00000
     19      -7.5606      2.00000
     20      -7.5386      2.00000
     21      -5.9477      0.00000
     22      -5.6069      0.00000
     23      -4.7615      0.00000
     24      -4.4207      0.00000
     25      -3.7806      0.00000
     26      -3.4401      0.00000
     27      -3.0461      0.00000
     28      -2.8703      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1421      2.00000
      2     -23.7091      2.00000
      3     -22.1728      2.00000
      4     -21.6414      2.00000
      5     -16.0594      2.00000
      6     -15.5199      2.00000
      7     -14.0308      2.00000
      8     -13.6124      2.00000
      9     -10.3629      2.00000
     10     -10.2057      2.00000
     11     -10.1876      2.00000
     12      -9.8570      2.00000
     13      -9.6570      2.00000
     14      -9.6295      2.00000
     15      -8.2874      2.00000
     16      -8.2204      2.00000
     17      -8.1466      2.00000
     18      -7.5969      2.00000
     19      -7.5643      2.00000
     20      -7.5465      2.00000
     21      -5.9544      0.00000
     22      -4.7683      0.00000
     23      -4.2505      0.00000
     24      -4.2504      0.00000
     25      -3.7872      0.00000
     26      -3.0644      0.00000
     27      -3.0642      0.00000
     28      -3.0175      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.1421      2.00000
      2     -23.7091      2.00000
      3     -22.1728      2.00000
      4     -21.6414      2.00000
      5     -16.0594      2.00000
      6     -15.5199      2.00000
      7     -14.0308      2.00000
      8     -13.6126      2.00000
      9     -10.3627      2.00000
     10     -10.2069      2.00000
     11     -10.1873      2.00000
     12      -9.8565      2.00000
     13      -9.6538      2.00000
     14      -9.6314      2.00000
     15      -8.2856      2.00000
     16      -8.2231      2.00000
     17      -8.1459      2.00000
     18      -7.5975      2.00000
     19      -7.5658      2.00000
     20      -7.5454      2.00000
     21      -5.8863      0.00000
     22      -4.8639      0.00000
     23      -4.7001      0.00000
     24      -3.7192      0.00000
     25      -3.6777      0.00000
     26      -3.5007      0.00000
     27      -2.9627      0.00000
     28      -2.6990      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1421      2.00000
      2     -23.7092      2.00000
      3     -22.1729      2.00000
      4     -21.6414      2.00000
      5     -16.0593      2.00000
      6     -15.5199      2.00000
      7     -14.0308      2.00000
      8     -13.6129      2.00000
      9     -10.3624      2.00000
     10     -10.2091      2.00000
     11     -10.1865      2.00000
     12      -9.8557      2.00000
     13      -9.6492      2.00000
     14      -9.6340      2.00000
     15      -8.2823      2.00000
     16      -8.2278      2.00000
     17      -8.1447      2.00000
     18      -7.5984      2.00000
     19      -7.5686      2.00000
     20      -7.5433      2.00000
     21      -5.6818      0.00000
     22      -5.3410      0.00000
     23      -4.4956      0.00000
     24      -4.1548      0.00000
     25      -3.5148      0.00000
     26      -3.1744      0.00000
     27      -2.8399      0.00000
     28      -2.6045      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1382      2.00000
      2     -23.7078      2.00000
      3     -22.1696      2.00000
      4     -21.6401      2.00000
      5     -16.0544      2.00000
      6     -15.5149      2.00000
      7     -14.0241      2.00000
      8     -13.6085      2.00000
      9     -10.3588      2.00000
     10     -10.2936      2.00000
     11     -10.2112      2.00000
     12      -9.8578      2.00000
     13      -9.6844      2.00000
     14      -9.6334      2.00000
     15      -8.3168      2.00000
     16      -8.2626      2.00000
     17      -8.1437      2.00000
     18      -7.5938      2.00000
     19      -7.5766      2.00000
     20      -7.5397      2.00000
     21      -5.1567      0.00000
     22      -3.9705      0.00000
     23      -3.8271      0.00000
     24      -3.4527      0.00000
     25      -3.4526      0.00000
     26      -2.9898      0.00000
     27      -2.6408      0.00000
     28      -2.5289      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.1382      2.00000
      2     -23.7078      2.00000
      3     -22.1696      2.00000
      4     -21.6401      2.00000
      5     -16.0543      2.00000
      6     -15.5149      2.00000
      7     -14.0244      2.00000
      8     -13.6087      2.00000
      9     -10.3555      2.00000
     10     -10.2946      2.00000
     11     -10.2118      2.00000
     12      -9.8577      2.00000
     13      -9.6871      2.00000
     14      -9.6300      2.00000
     15      -8.3215      2.00000
     16      -8.2627      2.00000
     17      -8.1429      2.00000
     18      -7.5953      2.00000
     19      -7.5779      2.00000
     20      -7.5367      2.00000
     21      -5.0885      0.00000
     22      -4.0661      0.00000
     23      -3.9023      0.00000
     24      -3.7589      0.00000
     25      -2.9218      0.00000
     26      -2.8799      0.00000
     27      -2.7313      0.00000
     28      -2.5861      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1382      2.00000
      2     -23.7078      2.00000
      3     -22.1696      2.00000
      4     -21.6401      2.00000
      5     -16.0541      2.00000
      6     -15.5148      2.00000
      7     -14.0248      2.00000
      8     -13.6091      2.00000
      9     -10.3500      2.00000
     10     -10.2962      2.00000
     11     -10.2129      2.00000
     12      -9.8575      2.00000
     13      -9.6915      2.00000
     14      -9.6244      2.00000
     15      -8.3291      2.00000
     16      -8.2630      2.00000
     17      -8.1414      2.00000
     18      -7.5976      2.00000
     19      -7.5797      2.00000
     20      -7.5321      2.00000
     21      -4.8840      0.00000
     22      -4.5432      0.00000
     23      -3.6979      0.00000
     24      -3.5544      0.00000
     25      -3.3571      0.00000
     26      -3.2136      0.00000
     27      -2.7181      0.00000
     28      -2.5260      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
 10.405  13.842   0.000  -0.000   0.002  -0.000   0.003  -0.011
 13.842  18.412   0.000  -0.001   0.003  -0.000   0.005  -0.014
  0.000   0.000  -4.493   0.000  -0.000   8.788  -0.000   0.000
 -0.000  -0.001   0.000  -4.499   0.013  -0.000   8.797  -0.020
  0.002   0.003  -0.000   0.013  -4.520   0.000  -0.020   8.830
 -0.000  -0.000   8.788  -0.000   0.000 -19.333   0.000  -0.000
  0.003   0.005  -0.000   8.797  -0.020   0.000 -19.347   0.031
 -0.011  -0.014   0.000  -0.020   8.830  -0.000   0.031 -19.398
 total augmentation occupancy for first ion, spin component:           1
  8.582  -3.852   0.000  -0.462   1.091   0.000  -0.088   0.203
 -3.852   1.848   0.000   0.280  -0.670   0.000   0.053  -0.123
  0.000   0.000   1.212   0.000   0.000   0.073   0.000   0.000
 -0.462   0.280   0.000   1.416  -0.427   0.000   0.105  -0.068
  1.091  -0.670   0.000  -0.427   2.110   0.000  -0.068   0.214
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.088   0.053   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.203  -0.123   0.000  -0.068   0.214   0.000  -0.010   0.025


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


    CHARGE:  cpu time      1.6016: real time      1.6126
    FORLOC:  cpu time      0.1724: real time      0.1734
    FORNL :  cpu time      0.5146: real time      0.5189
    STRESS:  cpu time      4.0524: real time      4.0818
    FORCOR:  cpu time      1.7855: real time      1.7948
    FORHAR:  cpu time      0.5854: real time      0.5884
    MIXING:  cpu time      0.2397: real time      0.2410
    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)   -0.40742

 E6    (eV) :    -0.2987
 E8    (eV) :    -0.1087
 % E8        : 26.68
    FORVDW:  cpu time      0.0393: real time      0.0395

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.54161     3.54161     3.54161
  Ewald   10495.13359  9594.59534-10554.05848    -0.00000     0.00000  -479.72949
  Hartree 10462.61851 10256.07027 -9779.74058     0.00000    -0.00000  -149.71655
  E(xc)    -151.55694  -156.14560  -155.19432    -0.00000    -0.00000    -2.16181
  Local  -21337.73021-20343.36197 19866.91412     0.00000     0.00000   575.54438
  n-local   -73.00875   -55.35058   -59.04989    -0.00474     0.00051     8.28491
  augment     2.14541     2.15052     2.10095     0.00000     0.00000     0.02835
  Kinetic   599.85874   699.07915   674.93045     0.01970    -0.00024    47.68511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47940    -0.54484    -0.19320     0.00000     0.00000    -0.02801
  -------------------------------------------------------------------------------------
  Total       0.52255     0.03390    -0.74933     0.00000     0.00000    -0.09310
  in kB       0.41624     0.02700    -0.59688     0.00000     0.00000    -0.07416
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2011.38
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -95.113679927  0.000000000 45.007844701     0.000000000  0.000000000  0.022218349

  length of vectors
     9.395266238  4.756604528105.225083483     0.248841019  0.210234001  0.022218349


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 0.987E-13 -.135E+03   -.150E+03 -.166E-14 0.138E+03   0.368E+01 0.264E-19 -.120E+01   -.300E-05 0.131E-13 0.169E-04
   0.102E+03 0.222E-12 -.481E+02   -.107E+03 -.220E-14 0.512E+02   0.468E+01 -.379E-19 -.171E+01   -.117E-04 0.733E-14 0.212E-04
   0.138E+03 0.170E-12 0.823E+02   -.142E+03 -.153E-14 -.792E+02   0.424E+01 -.118E-19 -.182E+01   0.160E-04 -.337E-14 0.147E-04
   0.130E+03 -.232E-12 -.235E+03   -.133E+03 0.152E-15 0.237E+03   0.322E+01 0.996E-20 -.125E+01   0.243E-04 0.148E-13 0.277E-05
   0.443E+02 -.239E-13 -.555E+02   -.491E+02 -.357E-15 0.577E+02   0.544E+01 -.744E-20 -.243E+01   -.202E-06 0.104E-14 0.229E-05
   0.237E+02 -.341E-12 -.280E+02   -.287E+02 -.325E-15 0.304E+02   0.543E+01 -.635E-20 -.247E+01   -.356E-05 0.185E-14 0.546E-05
   0.364E+02 0.373E-13 0.117E+02   -.414E+02 -.544E-15 -.920E+01   0.540E+01 0.475E-20 -.250E+01   -.846E-06 -.533E-16 0.559E-05
   0.450E+02 0.299E-13 -.736E+02   -.497E+02 -.244E-15 0.759E+02   0.538E+01 0.587E-20 -.246E+01   -.291E-05 0.114E-14 0.336E-05
   -.144E+03 0.222E-13 0.295E+03   0.182E+03 0.166E-14 -.312E+03   -.366E+02 0.395E-19 0.183E+02   0.258E-04 -.881E-14 0.113E-04
   -.161E+03 0.222E-11 0.178E+03   0.198E+03 0.601E-15 -.195E+03   -.357E+02 -.104E-18 0.188E+02   0.519E-05 0.118E-13 0.180E-04
   -.102E+03 0.512E-13 0.660E+02   0.137E+03 0.170E-14 -.824E+02   -.349E+02 0.414E-18 0.182E+02   -.625E-05 0.251E-13 0.284E-04
   -.149E+03 -.198E-12 -.103E+03   0.185E+03 -.159E-14 0.867E+02   -.356E+02 -.142E-18 0.177E+02   0.382E-04 0.252E-13 0.361E-05
 -----------------------------------------------------------------------------------------------
   0.111E+03 0.206E-11 -.456E+02   -.568E-13 -.434E-14 0.142E-12   -.105E+03 0.191E-18 0.572E+02   0.810E-04 0.892E-13 0.134E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -49.94176      0.00000     23.63247        -0.541721      0.000000      0.363100
    -43.32503      2.37830     22.72435        -0.421812      0.000000      0.377997
    -46.10357      0.00000     21.81623        -0.398775      0.000000      0.368621
    -47.16322      2.37830     24.54058        -0.476856      0.000000      0.458727
    -50.92921      0.00000     24.09973         0.167999      0.000000     -1.201948
    -44.31248      2.37830     23.19161        -0.063941      0.000000     -1.030076
    -47.09102      0.00000     22.28349        -0.013395      0.000000     -0.993802
    -48.15067      2.37830     25.00784         0.259193      0.000000     -1.136218
    -45.05511      0.00000     21.32010         0.555805      0.000000      0.521286
    -42.27657      2.37830     22.22822         0.694067     -0.000000      0.669865
    -48.89330      0.00000     23.13633         0.147538      0.000000      0.827392
    -46.11476      2.37830     24.04445         0.091896      0.000000      0.775057
 -----------------------------------------------------------------------------------
    total drift:                                5.467030      0.000000     11.552808


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.50313541 eV

  energy  without entropy=      -79.50313541  energy(sigma->0) =      -79.50313541
 


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


    POTLOK:  cpu time      1.7363: real time      1.7464


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


 writing wavefunctions
     LOOP+:  cpu time    938.0245: real time    945.0132
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   440516. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      59212. kBytes
   fftplans  :     116844. kBytes
   grid      :     203341. kBytes
   one-center:          9. kBytes
   wavefun   :      31110. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1022.306
                            User time (sec):      929.996
                          System time (sec):       92.311
                         Elapsed time (sec):     1031.434
  
                   Maximum memory used (kb):     1031732.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       278250
                          Major page faults:          422
                 Voluntary context switches:         2218
