 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:06:16
 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  0.528-   5 1.09  11 1.16
   2  0.500  0.500  0.506-   6 1.09  10 1.16
   3  0.000  0.000  0.483-   7 1.09   9 1.16
   4  0.500  0.500  0.551-   8 1.09  12 1.16
   5  0.000  0.000  0.540-   1 1.09
   6  0.500  0.500  0.517-   2 1.09
   7  0.000  0.000  0.494-   3 1.09
   8  0.500  0.500  0.563-   4 1.09
   9  0.000  0.000  0.470-   3 1.16
  10  0.500  0.500  0.493-   2 1.16
  11  0.000  0.000  0.516-   1 1.16
  12  0.500  0.500  0.538-   4 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     4.7130298716
 COS(beta)  =    -0.0819706986
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -3.7604636491,  45.7213220435)


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 :    1788.4606

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.528199778
     0.500000000  0.500000000  0.505508001
     0.000000000  0.000000000  0.482816224
     0.500000000  0.500000000  0.550891555
     0.000000000  0.000000000  0.539875553
     0.500000000  0.500000000  0.517183776
     0.000000000  0.000000000  0.494491999
     0.500000000  0.500000000  0.562567330
     0.000000000  0.000000000  0.470418991
     0.500000000  0.500000000  0.493110768
     0.000000000  0.000000000  0.515802545
     0.500000000  0.500000000  0.538494322

  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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.021871634     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.021871634

  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
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      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=  25561
   dimension x,y,z NGX =    40 NGY =   96 NGZ =  960
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 1920
   support grid    NGXF=    80 NGYF=  192 NGZF= 1920
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 17.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 34.12 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.   9.83 23.81228.87*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      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.               =     149.04      1005.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.461249  0.871633  2.894643  0.212750
  Thomas-Fermi vector in A             =   1.448176
 
 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 :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.52819978
   0.50000000  0.50000000  0.50550800
   0.00000000  0.00000000  0.48281622
   0.50000000  0.50000000  0.55089156
   0.00000000  0.00000000  0.53987555
   0.50000000  0.50000000  0.51718378
   0.00000000  0.00000000  0.49449200
   0.50000000  0.50000000  0.56256733
   0.00000000  0.00000000  0.47041899
   0.50000000  0.50000000  0.49311077
   0.00000000  0.00000000  0.51580255
   0.50000000  0.50000000  0.53849432
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-43.11741802 24.14999216
   2.00931503-36.39816643 23.11249412
   0.00000000-39.41271813 22.07499608
   2.00931503-40.10286632 25.18749020
   0.00000000-44.07052189 24.68382400
   2.00931503-37.35127029 23.64632596
   0.00000000-40.36582199 22.60882792
   2.00931503-41.05597018 25.72132204
   0.00000000-38.40072097 21.50817820
   2.00931503-35.38616927 22.54567624
   0.00000000-42.10542086 23.58317428
   2.00931503-39.09086916 24.62067232
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  109539
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  109640
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  109734
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  109569
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  109569
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  109710
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  109633
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  109575
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  109728

 maximum and minimum number of plane-waves per node :     27459    27348

 maximum number of plane-waves:    109734
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  228
   IXMIN=  -10   IYMIN=  -24   IZMIN= -228


 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   353973. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      52677. kBytes
   fftplans  :      88672. kBytes
   grid      :     154936. kBytes
   one-center:          9. kBytes
   wavefun   :      27679. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =457
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 408101 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         1778 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.146
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 2x18

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      1.3680: real time      1.3774
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      8.2643: real time      8.3429
       DOS:  cpu time      0.0028: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      9.6375: real time      9.7259

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.3463691E+03  (-0.1392704E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000212      0.000119 electrons x Angstroem
 Tr[quadrupol]      -511.701694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.98196319
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12170.72553557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.67973381
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00311023
  eigenvalues    EBANDS =      -219.48427543
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       346.36906893 eV

  energy without entropy =      346.37217916  energy(sigma->0) =      346.37062405


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




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


     EDDAV:  cpu time      9.8003: real time      9.8748
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      9.8005: real time      9.8751

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2978107E+03  (-0.2767663E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000212      0.000119 electrons x Angstroem
 Tr[quadrupol]      -511.701694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.98196319
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12170.72553557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.67973381
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.29805479
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        48.55839981 eV

  energy without entropy =       48.55839981  energy(sigma->0) =       48.55839981


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




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


     EDDAV:  cpu time      7.5115: real time      7.5725
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      7.5118: real time      7.5728

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.1263592E+03  (-0.1260683E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000212      0.000119 electrons x Angstroem
 Tr[quadrupol]      -511.701694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.98196319
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12170.72553557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.67973381
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -643.65722911
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -77.80077452 eV

  energy without entropy =      -77.80077452  energy(sigma->0) =      -77.80077452


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




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


     EDDAV:  cpu time      8.5689: real time      8.6384
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      8.5692: real time      8.6387

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.9724049E+01  (-0.9677148E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000212      0.000119 electrons x Angstroem
 Tr[quadrupol]      -511.701694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.98196319
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12170.72553557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.67973381
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.38127761
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.52482302 eV

  energy without entropy =      -87.52482302  energy(sigma->0) =      -87.52482302


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




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


     EDDAV:  cpu time      8.4207: real time      8.4842
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1028: real time      1.1093
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time      9.5751: real time      9.6454

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1643574E+00  (-0.1635435E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4093586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000212      0.000119 electrons x Angstroem
 Tr[quadrupol]      -511.701694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17002E+01    rms(broyden)= 0.17002E+01
  rms(prec ) = 0.17266E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.98196319
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12170.72553557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       134.67973381
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.54563503
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.68918044 eV

  energy without entropy =      -87.68918044  energy(sigma->0) =      -87.68918044


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




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


    POTLOK:  cpu time      1.3610: real time      1.3683
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      8.1004: real time      8.1749
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.0965: real time      1.1045
    MIXING:  cpu time      0.0447: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     10.6056: real time     10.6957

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.6806951E+01  (-0.1695174E+01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.2116252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.018718     -0.010484 electrons x Angstroem
 Tr[quadrupol]      -511.829877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.096044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93367E+00    rms(broyden)= 0.93367E+00
  rms(prec ) = 0.94346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2681
  1.2681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.07905248
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12242.18885623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       138.98597944
  PAW double counting   =      2013.30288150    -2021.20568634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -578.85296429
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.88222955 eV

  energy without entropy =      -80.88222955  energy(sigma->0) =      -80.88222955


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




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


    POTLOK:  cpu time      1.3463: real time      1.3553
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.6061: real time      8.6785
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0944: real time      1.1017
    MIXING:  cpu time      0.0480: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     11.0965: real time     11.1858

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1347923E+01  (-0.3845076E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.2279304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.032704     -0.018318 electrons x Angstroem
 Tr[quadrupol]      -511.944045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000125 eV
 added-field ion interaction          0.167814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45948E+00    rms(broyden)= 0.45948E+00
  rms(prec ) = 0.46607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4474
  0.8552  2.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.15073804
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12272.27145901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.79042243
  PAW double counting   =      2753.43857592    -2761.67131477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -548.96863351
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.53430700 eV

  energy without entropy =      -79.53430700  energy(sigma->0) =      -79.53430700


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




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


    POTLOK:  cpu time      1.3300: real time      1.3373
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.6967: real time      8.7628
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0898: real time      1.0961
    MIXING:  cpu time      0.0444: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     11.1627: real time     11.2425

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3048797E+00  (-0.1051292E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1669722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.053947     -0.030215 electrons x Angstroem
 Tr[quadrupol]      -512.086306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000341 eV
 added-field ion interaction          0.276813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15265E+00    rms(broyden)= 0.15265E+00
  rms(prec ) = 0.15956E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4297
  2.0898  1.4157  0.7835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.25952163
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12293.54500399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.11715628
  PAW double counting   =      3428.40916761    -3436.83821690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -528.62941587
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.22942734 eV

  energy without entropy =      -79.22942734  energy(sigma->0) =      -79.22942734


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




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


    POTLOK:  cpu time      1.3256: real time      1.3332
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      8.4358: real time      8.5027
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0853: real time      1.0917
    MIXING:  cpu time      0.0461: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     10.8949: real time     10.9760

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.6921821E-01  (-0.9551611E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1653993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.070141     -0.039286 electrons x Angstroem
 Tr[quadrupol]      -512.195337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000576 eV
 added-field ion interaction          0.359913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58229E-01    rms(broyden)= 0.58228E-01
  rms(prec ) = 0.70077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4634
  2.3035  1.7007  0.8698  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.34238651
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12293.18493377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.04609165
  PAW double counting   =      3562.28955711    -3570.62663256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -529.02404196
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.16020913 eV

  energy without entropy =      -79.16020913  energy(sigma->0) =      -79.16020913


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




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


    POTLOK:  cpu time      1.3212: real time      1.3286
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.6902: real time      8.7746
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0779: real time      1.0857
    MIXING:  cpu time      0.0471: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     11.1384: real time     11.2383

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4166983E-01  (-0.1983689E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1693056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.086691     -0.048555 electrons x Angstroem
 Tr[quadrupol]      -512.310282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000880 eV
 added-field ion interaction          0.444832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26912E-01    rms(broyden)= 0.26912E-01
  rms(prec ) = 0.44340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4150
  2.2425  1.7206  1.4830  0.8144  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.42700212
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12294.87101807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07259999
  PAW double counting   =      3617.74046781    -3626.03783912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.44711593
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.11853930 eV

  energy without entropy =      -79.11853930  energy(sigma->0) =      -79.11853930


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




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


    POTLOK:  cpu time      1.3320: real time      1.3411
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.9462: real time      9.0301
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0856: real time      1.0921
    MIXING:  cpu time      0.0448: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     11.4102: real time     11.5105

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.2639697E-01  (-0.6540005E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1677489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.102302     -0.057299 electrons x Angstroem
 Tr[quadrupol]      -512.419577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001225 eV
 added-field ion interaction          0.524937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19139E-01    rms(broyden)= 0.19139E-01
  rms(prec ) = 0.37351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5695
  2.7896  2.4417  1.5643  0.8592  0.8592  0.9029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.50676139
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12297.01755879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.11812576
  PAW double counting   =      3606.35732344    -3614.64663089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -525.40752713
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.09214233 eV

  energy without entropy =      -79.09214233  energy(sigma->0) =      -79.09214233


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




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


    POTLOK:  cpu time      1.3279: real time      1.3349
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time      8.6839: real time      8.7605
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0809: real time      1.0883
    MIXING:  cpu time      0.0466: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     11.1412: real time     11.2325

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4797420E-01  (-0.2062644E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1650422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.140226     -0.078540 electrons x Angstroem
 Tr[quadrupol]      -512.687553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002302 eV
 added-field ion interaction          0.719535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14401E-01    rms(broyden)= 0.14401E-01
  rms(prec ) = 0.29698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5807
  3.4830  2.3071  1.3984  1.3984  0.8596  0.8596  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.70028259
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12301.07235898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.17286574
  PAW double counting   =      3592.19871473    -3600.46572627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -521.57530984
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.04416813 eV

  energy without entropy =      -79.04416813  energy(sigma->0) =      -79.04416813


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




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


    POTLOK:  cpu time      1.3238: real time      1.3341
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      8.6297: real time      8.6962
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.0808: real time      1.0905
    MIXING:  cpu time      0.0505: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     11.0874: real time     11.1742

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.1833669E-01  (-0.1060014E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1649951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.163415     -0.091528 electrons x Angstroem
 Tr[quadrupol]      -512.854200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003126 eV
 added-field ion interaction          0.838522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11861E-01    rms(broyden)= 0.11861E-01
  rms(prec ) = 0.26037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7623
  4.7950  2.1517  2.1517  1.6259  0.8871  0.8871  0.8985  0.7016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.81844581
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12302.75194504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.17343709
  PAW double counting   =      3593.15051678    -3601.41280057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -520.00084941
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.02583144 eV

  energy without entropy =      -79.02583144  energy(sigma->0) =      -79.02583144


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




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


    POTLOK:  cpu time      1.3220: real time      1.3298
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      7.6310: real time      7.7065
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0773: real time      1.0838
    MIXING:  cpu time      0.0488: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time     10.0810: real time     10.1711

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.2746900E-01  (-0.1063512E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1639398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.208655     -0.116867 electrons x Angstroem
 Tr[quadrupol]      -513.184281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005096 eV
 added-field ion interaction          1.070662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88287E-02    rms(broyden)= 0.88286E-02
  rms(prec ) = 0.21361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9554
  6.5089  2.6920  2.3395  1.4587  1.3147  0.8594  0.8594  0.8718  0.6939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.04861498
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12305.50033016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.16111579
  PAW double counting   =      3589.92147271    -3598.18622486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.44037479
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.99836244 eV

  energy without entropy =      -78.99836244  energy(sigma->0) =      -78.99836244


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




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


    POTLOK:  cpu time      1.3197: real time      1.3271
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      8.3089: real time      8.3717
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0720: real time      1.0885
    MIXING:  cpu time      0.0500: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     10.7523: real time     10.8394

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1480099E-01  (-0.6311181E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1633054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.239089     -0.133913 electrons x Angstroem
 Tr[quadrupol]      -513.410160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006691 eV
 added-field ion interaction          1.226823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80230E-02    rms(broyden)= 0.80230E-02
  rms(prec ) = 0.19120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9906
  7.2751  2.9408  2.2498  1.6797  1.6797  0.9523  0.8572  0.8572  0.7822  0.6318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20318132
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12307.05736593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.15566396
  PAW double counting   =      3588.74066684    -3597.00876499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -516.01430654
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.98356145 eV

  energy without entropy =      -78.98356145  energy(sigma->0) =      -78.98356145


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




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


    POTLOK:  cpu time      1.3218: real time      1.3295
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      7.7801: real time      7.8381
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0842: real time      1.0907
    MIXING:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     10.2398: real time     10.3122

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1371511E-01  (-0.2507231E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1627813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.275807     -0.154479 electrons x Angstroem
 Tr[quadrupol]      -513.690174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008904 eV
 added-field ion interaction          1.415233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66075E-02    rms(broyden)= 0.66075E-02
  rms(prec ) = 0.16607E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1714
  8.7846  3.8450  2.2795  2.2795  1.5228  1.0057  1.0057  0.8682  0.8183  0.8183
  0.6577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.38937891
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12308.31515582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.14268705
  PAW double counting   =      3590.25687345    -3598.52277208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.91822175
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.96984634 eV

  energy without entropy =      -78.96984634  energy(sigma->0) =      -78.96984634


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




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


    POTLOK:  cpu time      1.3195: real time      1.3271
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.0415: real time      8.1095
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0827: real time      1.0889
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     10.5018: real time     10.5841

 eigenvalue-minimisations  :   648
 total energy-change (2. order) : 0.1616410E-01  (-0.3425967E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1626062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.323853     -0.181389 electrons x Angstroem
 Tr[quadrupol]      -514.061537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012276 eV
 added-field ion interaction          1.661767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65040E-02    rms(broyden)= 0.65040E-02
  rms(prec ) = 0.14522E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3998
 10.9208  4.5901  2.3679  2.1434  2.1434  1.5268  1.1038  0.8724  0.8724  0.7989
  0.7989  0.6595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.63254017
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12309.66919962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12757413
  PAW double counting   =      3595.56980917    -3603.83265943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.77911056
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.95368224 eV

  energy without entropy =      -78.95368224  energy(sigma->0) =      -78.95368224


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




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


    POTLOK:  cpu time      1.3187: real time      1.3261
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      8.1724: real time      8.2390
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0786: real time      1.0849
    MIXING:  cpu time      0.0549: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time     10.6264: real time     10.7074

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1265027E-01  (-0.2510309E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1621942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.366973     -0.205541 electrons x Angstroem
 Tr[quadrupol]      -514.402756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015763 eV
 added-field ion interaction          1.883026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49568E-02    rms(broyden)= 0.49568E-02
  rms(prec ) = 0.12248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5203
 13.0878  5.2058  2.5528  2.3660  1.9539  1.5541  1.0729  0.9259  0.9259  0.8815
  0.7877  0.7877  0.6625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.85031280
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12310.88056461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12962047
  PAW double counting   =      3593.44968072    -3601.71077926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.77666599
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.94103197 eV

  energy without entropy =      -78.94103197  energy(sigma->0) =      -78.94103197


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




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


    POTLOK:  cpu time      1.3164: real time      1.3238
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.4331: real time      8.4971
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0860: real time      1.0929
    MIXING:  cpu time      0.0570: real time      0.0576
    --------------------------------------------
      LOOP:  cpu time     10.8942: real time     10.9731

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.6789444E-02  (-0.7421811E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1617636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.392664     -0.219931 electrons x Angstroem
 Tr[quadrupol]      -514.608989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018047 eV
 added-field ion interaction          2.014857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45246E-02    rms(broyden)= 0.45246E-02
  rms(prec ) = 0.11203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7953
 15.3990  6.3303  3.1136  2.6596  2.3308  1.6557  1.5677  0.9938  0.9938  0.9484
  0.8429  0.8429  0.7987  0.6571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.97985900
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12311.46650106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12922672
  PAW double counting   =      3591.24395342    -3599.50300148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.31514302
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93424253 eV

  energy without entropy =      -78.93424253  energy(sigma->0) =      -78.93424253


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




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


    POTLOK:  cpu time      1.3178: real time      1.3252
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      7.9018: real time      7.9649
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      1.0782: real time      1.0844
    MIXING:  cpu time      0.0596: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time     10.3590: real time     10.4361

 eigenvalue-minimisations  :   628
 total energy-change (2. order) : 0.1221818E-01  (-0.1331660E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1613971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.445387     -0.249461 electrons x Angstroem
 Tr[quadrupol]      -515.040839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023219 eV
 added-field ion interaction          2.285391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39493E-02    rms(broyden)= 0.39493E-02
  rms(prec ) = 0.92990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8820
 17.6502  6.6030  3.7495  2.6462  2.3014  1.7693  1.5797  1.0133  1.0133  0.9680
  0.8462  0.8462  0.7923  0.7923  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.24522104
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12312.33543115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12447711
  PAW double counting   =      3588.64397747    -3596.90391492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.69371778
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92202434 eV

  energy without entropy =      -78.92202434  energy(sigma->0) =      -78.92202434


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




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


    POTLOK:  cpu time      1.3148: real time      1.3222
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.6953: real time      8.7661
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0841: real time      1.0904
    MIXING:  cpu time      0.0617: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time     11.1575: real time     11.2423

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.5292914E-02  (-0.5160383E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1612037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.472518     -0.264657 electrons x Angstroem
 Tr[quadrupol]      -515.263010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026134 eV
 added-field ion interaction          2.424609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36357E-02    rms(broyden)= 0.36357E-02
  rms(prec ) = 0.84197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2096
 20.9941  7.9560  4.5756  2.9693  2.3486  1.9336  1.9336  1.5230  1.1450  0.9682
  0.9682  0.8822  0.8458  0.8458  0.8067  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.38152419
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12312.67407331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.12175971
  PAW double counting   =      3588.25692258    -3596.51694024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.48328825
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.91673143 eV

  energy without entropy =      -78.91673143  energy(sigma->0) =      -78.91673143


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




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


    POTLOK:  cpu time      1.3258: real time      1.3333
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      8.0367: real time      8.0962
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0750: real time      1.0889
    MIXING:  cpu time      0.0629: real time      0.0642
    --------------------------------------------
      LOOP:  cpu time     10.5022: real time     10.5843

 eigenvalue-minimisations  :   648
 total energy-change (2. order) : 0.9257254E-02  (-0.8295805E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.1611989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.530861     -0.297334 electrons x Angstroem
 Tr[quadrupol]      -515.736417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032986 eV
 added-field ion interaction          2.723979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31824E-02    rms(broyden)= 0.31824E-02
  rms(prec ) = 0.69829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3427
 22.9469  9.3422  5.0114  3.3265  2.4089  2.2082  1.6740  1.4263  1.4263  1.0767
  1.0767  0.8935  0.8935  0.8199  0.8199  0.8172  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.67404279
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.05006745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.11086909
  PAW double counting   =      3592.01107423    -3600.27075475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.38000198
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.90747417 eV

  energy without entropy =      -78.90747417  energy(sigma->0) =      -78.90747417


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




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


    POTLOK:  cpu time      1.3233: real time      1.3314
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.0476: real time      8.1083
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0828: real time      1.0908
    MIXING:  cpu time      0.0663: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time     10.5217: real time     10.5990

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.4262672E-02  (-0.3997865E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1610328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.568598     -0.318471 electrons x Angstroem
 Tr[quadrupol]      -516.033575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037842 eV
 added-field ion interaction          2.917618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28839E-02    rms(broyden)= 0.28839E-02
  rms(prec ) = 0.62651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4868
 25.9666  9.8152  5.5914  3.5793  2.3525  2.1437  2.1437  1.6933  1.5468  1.0834
  1.0834  0.6574  0.9090  0.9090  0.8255  0.8255  0.8013  0.8360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.86282552
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.30325130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10877907
  PAW double counting   =      3592.64895550    -3600.90764429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.31023990
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.90321150 eV

  energy without entropy =      -78.90321150  energy(sigma->0) =      -78.90321150


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




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


    POTLOK:  cpu time      1.3187: real time      1.3279
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      7.8287: real time      7.9125
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1159: real time      1.1220
    MIXING:  cpu time      0.0681: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time     10.3332: real time     10.4327

 eigenvalue-minimisations  :   644
 total energy-change (2. order) : 0.6605414E-02  (-0.8618384E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1604484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.641077     -0.359066 electrons x Angstroem
 Tr[quadrupol]      -516.592237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.048105 eV
 added-field ion interaction          3.289524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26471E-02    rms(broyden)= 0.26471E-02
  rms(prec ) = 0.52780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5988
 28.0461 10.5894  6.0092  3.7436  2.4067  2.4067  2.2941  1.5697  1.5697  1.4935
  1.3043  0.6574  0.9864  0.9864  0.8169  0.8414  0.8414  0.9069  0.9069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.22446866
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.56999862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10651317
  PAW double counting   =      3591.02673068    -3599.28399796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.39768592
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.89660609 eV

  energy without entropy =      -78.89660609  energy(sigma->0) =      -78.89660609


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




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


    POTLOK:  cpu time      1.3234: real time      1.3304
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      8.1719: real time      8.2344
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0801: real time      1.0864
    MIXING:  cpu time      0.0724: real time      0.0733
    --------------------------------------------
      LOOP:  cpu time     10.6493: real time     10.7261

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.4164283E-02  (-0.6296021E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1603202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.705411     -0.395099 electrons x Angstroem
 Tr[quadrupol]      -517.077876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.058244 eV
 added-field ion interaction          3.619636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23113E-02    rms(broyden)= 0.23113E-02
  rms(prec ) = 0.45712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7575
 30.7383 11.3851  6.4842  4.6052  2.6660  2.6660  2.3585  2.0963  1.6369  1.3949
  1.3949  1.0035  1.0035  0.6574  0.9078  0.9078  0.8172  0.8172  0.8491  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.54444163
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.67764768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.10439616
  PAW double counting   =      3589.71320405    -3597.96936708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.60483279
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.89244180 eV

  energy without entropy =      -78.89244180  energy(sigma->0) =      -78.89244180


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




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


    POTLOK:  cpu time      1.3246: real time      1.3316
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      7.5194: real time      7.5755
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0784: real time      1.0851
    MIXING:  cpu time      0.0747: real time      0.0750
    --------------------------------------------
      LOOP:  cpu time      9.9985: real time     10.0688

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.4074121E-02  (-0.8349493E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1601074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.801892     -0.449138 electrons x Angstroem
 Tr[quadrupol]      -517.799263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075266 eV
 added-field ion interaction          4.114703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20512E-02    rms(broyden)= 0.20511E-02
  rms(prec ) = 0.37939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7667
 32.1412 11.6540  6.6869  5.0481  2.9911  2.9911  2.3517  2.0542  1.6680  1.4002
  1.4002  1.0092  1.0092  0.6574  0.8926  0.8926  0.8390  0.8390  0.8155  0.8799
  0.8799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.02248662
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.63690169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.09955403
  PAW double counting   =      3589.89934576    -3598.15535914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.11485715
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.88836768 eV

  energy without entropy =      -78.88836768  energy(sigma->0) =      -78.88836768


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




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


    POTLOK:  cpu time      1.3303: real time      1.3401
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      7.5126: real time      7.5719
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0839: real time      1.0902
    MIXING:  cpu time      0.0793: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time     10.0077: real time     10.0836

 eigenvalue-minimisations  :   592
 total energy-change (2. order) : 0.1024401E-02  (-0.9068385E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1597139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898290     -0.503130 electrons x Angstroem
 Tr[quadrupol]      -518.515054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094449 eV
 added-field ion interaction          4.609345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20106E-02    rms(broyden)= 0.20106E-02
  rms(prec ) = 0.32932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8086
 33.2585 11.8105  6.2723  6.2723  3.3622  3.3622  2.3618  2.0414  1.8824  1.3160
  1.3160  1.4485  1.3332  1.0032  1.0032  0.6574  0.9000  0.9000  0.8240  0.8240
  0.8506  0.7885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.49794526
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.53972029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.09589123
  PAW double counting   =      3589.57348858    -3597.82970377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.68260819
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.88734328 eV

  energy without entropy =      -78.88734328  energy(sigma->0) =      -78.88734328


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




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


    POTLOK:  cpu time      1.3299: real time      1.3396
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      7.9030: real time      7.9639
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0771: real time      1.0840
    MIXING:  cpu time      0.0809: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time     10.3926: real time     10.4711

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2780350E-02  (-0.1384089E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1593956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.033573     -0.578903 electrons x Angstroem
 Tr[quadrupol]      -519.523185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125040 eV
 added-field ion interaction          5.303519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18808E-02    rms(broyden)= 0.18808E-02
  rms(prec ) = 0.26932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6444
 33.2464 11.8184  6.2689  6.2689  3.3533  3.3533  2.3615  2.0392  1.8847  1.3104
  1.3104  1.4484  1.3331  1.0027  1.0027  0.6574  0.9002  0.9002  0.8244  0.8244
  0.8525  0.7902  0.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.16152820
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.31741303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08862502
  PAW double counting   =      3590.50112133    -3598.75580749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.56554157
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.89012363 eV

  energy without entropy =      -78.89012363  energy(sigma->0) =      -78.89012363


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




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


    POTLOK:  cpu time      1.3321: real time      1.3419
    SETDIJ:  cpu time      0.0013: real time      0.0014
     EDDAV:  cpu time      7.9138: real time      7.9726
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0846: real time      1.0916
    MIXING:  cpu time      0.0854: real time      0.0859
    --------------------------------------------
      LOOP:  cpu time     10.4175: real time     10.4935

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.5555624E-02  (-0.9846285E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1591894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.135820     -0.636171 electrons x Angstroem
 Tr[quadrupol]      -520.296008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151003 eV
 added-field ion interaction          5.828174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17240E-02    rms(broyden)= 0.17240E-02
  rms(prec ) = 0.22997E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6684
 33.3947 11.4530  6.1113  6.1113  3.7003  3.7003  2.3532  2.3532  2.3531  1.9859
  1.7898  1.4146  1.4146  1.0509  1.0509  1.0050  1.0050  0.6574  0.9052  0.9052
  0.8294  0.8294  0.7999  0.8688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.66022040
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.17808834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08397000
  PAW double counting   =      3590.50900598    -3598.76214924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.20600196
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.89567926 eV

  energy without entropy =      -78.89567926  energy(sigma->0) =      -78.89567926


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




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


    POTLOK:  cpu time      1.5532: real time      1.5638
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      7.8466: real time      7.9160
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0728: real time      1.0834
    MIXING:  cpu time      0.0885: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     10.5632: real time     10.6545

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.8536018E-02  (-0.7416445E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1588626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239571     -0.694282 electrons x Angstroem
 Tr[quadrupol]      -521.094328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179849 eV
 added-field ion interaction          6.360545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12057E-02    rms(broyden)= 0.12057E-02
  rms(prec ) = 0.16595E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0799
 32.2292 12.0528 12.0528 10.8325  4.6475  4.6475  2.7921  2.7921  2.3180  2.0124
  1.7511  1.4258  1.3295  1.2270  1.2270  0.6574  0.9759  0.9759  0.8064  0.8367
  0.8367  0.8900  0.8900  0.9254  0.8661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.16374520
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.05013130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.08122665
  PAW double counting   =      3589.71785527    -3597.96987895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.84439605
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.90421527 eV

  energy without entropy =      -78.90421527  energy(sigma->0) =      -78.90421527


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




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


    POTLOK:  cpu time      1.3382: real time      1.3465
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      7.9077: real time      7.9717
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0773: real time      1.0871
    MIXING:  cpu time      0.0913: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time     10.4180: real time     10.5005

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.8631397E-02  (-0.4768055E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1585748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318762     -0.738636 electrons x Angstroem
 Tr[quadrupol]      -521.728381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203563 eV
 added-field ion interaction          6.766890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11802E-02    rms(broyden)= 0.11801E-02
  rms(prec ) = 0.14868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9764
 33.5272 33.5272 14.9340 10.3396  5.6628  4.5494  2.8423  2.8423  2.3153  2.0804
  1.7271  1.3926  1.3926  1.2862  1.2862  0.6574  0.9352  0.9352  0.9691  0.9691
  0.9967  0.8035  0.8364  0.8364  0.8709  0.8709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.54637701
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12312.97274869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07927903
  PAW double counting   =      3588.92849051    -3597.18019684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.31141158
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.91284667 eV

  energy without entropy =      -78.91284667  energy(sigma->0) =      -78.91284667


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




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


    POTLOK:  cpu time      1.3430: real time      1.3506
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      7.4436: real time      7.5007
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0785: real time      1.0881
    MIXING:  cpu time      0.0961: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      9.9628: real time     10.0377

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.9554537E-02  (-0.2877722E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1585154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392914     -0.780169 electrons x Angstroem
 Tr[quadrupol]      -522.351202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227098 eV
 added-field ion interaction          7.147383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58031E-03    rms(broyden)= 0.58031E-03
  rms(prec ) = 0.86644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5678
 43.7712 43.7712 11.9018 11.9018  5.8167  4.6319  3.0330  2.7356  2.3297  2.2455
  1.8946  1.5288  1.4147  1.4147  1.0350  1.0350  1.1548  0.6574  0.9718  0.9718
  0.9446  0.9446  0.8372  0.8372  0.8042  0.8723  0.8723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.90333382
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12312.91597915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07660074
  PAW double counting   =      3588.68967432    -3596.94100643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.73238839
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92240121 eV

  energy without entropy =      -78.92240121  energy(sigma->0) =      -78.92240121


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




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


    POTLOK:  cpu time      1.3501: real time      1.3584
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      8.1713: real time      8.2357
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0792: real time      1.0862
    MIXING:  cpu time      0.1015: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     10.7037: real time     10.7839

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.3337947E-02  (-0.7643434E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.415862     -0.793022 electrons x Angstroem
 Tr[quadrupol]      -522.573474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234643 eV
 added-field ion interaction          7.265135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64433E-03    rms(broyden)= 0.64432E-03
  rms(prec ) = 0.87032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.7527
 48.1216 48.1216 11.9746 11.9746  5.9944  4.7911  3.2132  2.7118  2.4384  2.0561
  2.0561  1.5672  1.5672  1.5547  1.1388  1.1388  1.1461  0.6574  0.9989  0.9989
  0.9338  0.9338  0.8379  0.8379  0.8805  0.8805  0.8056  0.7450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.01354194
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12312.96163538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07643465
  PAW double counting   =      3588.78692652    -3597.03800089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.80036989
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92573915 eV

  energy without entropy =      -78.92573915  energy(sigma->0) =      -78.92573915


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




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


    POTLOK:  cpu time      1.3599: real time      1.3677
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      7.6397: real time      7.7007
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0756: real time      1.0831
    MIXING:  cpu time      0.1036: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     10.1805: real time     10.2575

 eigenvalue-minimisations  :   604
 total energy-change (2. order) :-0.2910362E-02  (-0.1930206E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.435182     -0.803843 electrons x Angstroem
 Tr[quadrupol]      -522.786697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241090 eV
 added-field ion interaction          7.364274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32025E-03    rms(broyden)= 0.32025E-03
  rms(prec ) = 0.59698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.9455
 52.0885 52.0885 12.1851 12.1851  6.2960  5.2493  3.6673  2.8808  2.5340  2.2568
  2.2568  1.5723  1.5723  1.3712  1.3712  1.1363  1.1363  1.0132  1.0132  0.6574
  0.9669  0.9669  0.9033  0.9033  0.8379  0.8379  0.8016  0.8346  0.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.10623264
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.01559688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07555675
  PAW double counting   =      3588.95086056    -3597.20170428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.84136221
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92864952 eV

  energy without entropy =      -78.92864952  energy(sigma->0) =      -78.92864952


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




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


    POTLOK:  cpu time      1.3830: real time      1.3922
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      7.3109: real time      7.3775
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0803: real time      1.0885
    MIXING:  cpu time      0.1087: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time      9.8848: real time      9.9696

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.1902110E-02  (-0.1106178E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.447700     -0.810854 electrons x Angstroem
 Tr[quadrupol]      -522.957398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245314 eV
 added-field ion interaction          7.428504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26989E-03    rms(broyden)= 0.26989E-03
  rms(prec ) = 0.52876E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.8338
 52.3729 52.3729 12.2839 12.2839  6.4277  5.3564  3.7862  2.9207  2.4818  2.3497
  1.9085  1.9085  1.5443  1.5443  1.4031  1.2337  1.1725  1.1725  0.6574  0.9503
  0.9503  1.0145  0.9392  0.9392  0.8383  0.8383  0.8760  0.8760  0.8135  0.7971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.16623963
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.10746280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07586087
  PAW double counting   =      3588.95087914    -3597.20167507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.81175730
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93055162 eV

  energy without entropy =      -78.93055162  energy(sigma->0) =      -78.93055162


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




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


    POTLOK:  cpu time      1.3805: real time      1.3891
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.8629: real time      6.9140
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0778: real time      1.0842
    MIXING:  cpu time      0.1158: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time      9.4387: real time      9.5055

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.3402137E-03  (-0.2148985E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.449742     -0.811998 electrons x Angstroem
 Tr[quadrupol]      -523.049172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246007 eV
 added-field ion interaction          7.438982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19699E-03    rms(broyden)= 0.19699E-03
  rms(prec ) = 0.46120E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.7060
 51.4179 51.4179 12.4147 12.4147  6.6334  5.8319  4.1536  3.2487  2.6165  2.6165
  2.2036  2.2036  1.5710  1.5710  1.5106  1.1884  1.1884  1.1482  0.6574  0.9735
  0.9735  1.0260  1.0260  0.9282  0.9282  0.8385  0.8385  0.8670  0.8670  0.7994
  0.8132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.17602510
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.20566945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07616382
  PAW double counting   =      3588.80853940    -3597.05926124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.72405337
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93089184 eV

  energy without entropy =      -78.93089184  energy(sigma->0) =      -78.93089184


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




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


    POTLOK:  cpu time      1.3687: real time      1.3768
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.1456: real time      6.1973
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0819: real time      1.0899
    MIXING:  cpu time      0.1159: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      8.7137: real time      8.7823

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.4197177E-03  (-0.3828153E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.446874     -0.810392 electrons x Angstroem
 Tr[quadrupol]      -523.131733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245034 eV
 added-field ion interaction          7.424268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21683E-03    rms(broyden)= 0.21683E-03
  rms(prec ) = 0.43082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6334
 51.6401 51.6401 12.5324 12.5324  7.0731  5.9139  4.4440  3.3553  2.7120  2.7120
  2.2037  2.2037  1.6050  1.6050  1.5167  1.5167  1.2180  1.2180  1.1033  1.1033
  0.6574  0.9637  0.9637  0.9440  0.9440  0.8995  0.8995  0.8375  0.8375  0.8003
  0.8461  0.8283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.16228266
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.36860871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07702677
  PAW double counting   =      3588.68761875    -3596.93829746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.54785804
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93047212 eV

  energy without entropy =      -78.93047212  energy(sigma->0) =      -78.93047212


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




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


    POTLOK:  cpu time      1.3562: real time      1.3650
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.9861: real time      7.0487
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0796: real time      1.0870
    MIXING:  cpu time      0.1243: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      9.5478: real time      9.6277

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.6838275E-05  (-0.3576931E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.446783     -0.810341 electrons x Angstroem
 Tr[quadrupol]      -523.270687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245004 eV
 added-field ion interaction          7.423801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21006E-03    rms(broyden)= 0.21006E-03
  rms(prec ) = 0.38863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5875
 51.5104 51.5104 12.6884 12.6884  8.0690  6.1288  5.0274  3.6575  2.9467  2.5416
  2.5416  2.2755  2.0059  1.5940  1.5940  1.5324  1.1952  1.1952  1.1516  1.0527
  1.0527  0.9797  0.9797  0.6574  0.9336  0.9336  0.8969  0.8969  0.8375  0.8375
  0.8629  0.8157  0.7965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.16184709
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.55057475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07751680
  PAW double counting   =      3588.66028365    -3596.91106654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.36583542
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93046528 eV

  energy without entropy =      -78.93046528  energy(sigma->0) =      -78.93046528


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




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


    POTLOK:  cpu time      1.3600: real time      1.3689
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      6.2124: real time      6.2677
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0849: real time      1.0911
    MIXING:  cpu time      0.1272: real time      0.1284
    --------------------------------------------
      LOOP:  cpu time      8.7863: real time      8.8580

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.6356987E-03  (-0.1866919E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.442333     -0.807848 electrons x Angstroem
 Tr[quadrupol]      -523.351830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243499 eV
 added-field ion interaction          7.400964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15162E-03    rms(broyden)= 0.15162E-03
  rms(prec ) = 0.32635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5202
 51.7130 51.7130 12.6934 12.6934  8.9090  6.2048  5.3042  3.7806  3.1321  2.5809
  2.5809  2.1793  2.1793  1.5917  1.5917  1.5185  1.2196  1.2196  1.1697  1.1697
  1.1568  0.6574  0.9691  0.9691  0.9483  0.9483  0.9285  0.9285  0.8378  0.8378
  0.8767  0.8767  0.8126  0.7962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.14051463
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.71423595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07826023
  PAW double counting   =      3588.81898096    -3597.06983867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.18087469
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92982958 eV

  energy without entropy =      -78.92982958  energy(sigma->0) =      -78.92982958


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




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


    POTLOK:  cpu time      1.3716: real time      1.3791
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      6.2861: real time      6.3337
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0713: real time      1.0848
    MIXING:  cpu time      0.1341: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      8.8650: real time      8.9350

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1411728E-03  (-0.8812841E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.441215     -0.807222 electrons x Angstroem
 Tr[quadrupol]      -523.428962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243121 eV
 added-field ion interaction          7.395227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12105E-03    rms(broyden)= 0.12105E-03
  rms(prec ) = 0.29105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5293
 51.7429 51.7429 12.9844 12.9844 10.9201  6.6281  5.5038  4.2043  3.3004  2.7103
  2.4351  2.4351  2.1106  1.9964  1.5894  1.5894  1.4970  1.2769  1.1839  1.1839
  0.6574  1.0682  1.0682  0.9702  0.9702  0.9386  0.9386  0.8375  0.8375  0.9103
  0.9103  0.9206  0.8634  0.7976  0.8167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13515484
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.81733252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07849720
  PAW double counting   =      3588.80170378    -3597.05256394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -515.07251168
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92968841 eV

  energy without entropy =      -78.92968841  energy(sigma->0) =      -78.92968841


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




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


    POTLOK:  cpu time      1.3549: real time      1.3623
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.1666: real time      6.2113
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0854: real time      1.0918
    MIXING:  cpu time      0.1391: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      8.7479: real time      8.8072

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3262504E-03  (-0.1171809E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.438852     -0.805899 electrons x Angstroem
 Tr[quadrupol]      -523.530530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242325 eV
 added-field ion interaction          7.383104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12064E-03    rms(broyden)= 0.12064E-03
  rms(prec ) = 0.26412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5269
 52.1214 52.1214 14.0080 12.5217 12.5217  6.6262  5.9238  4.4651  3.4986  2.8609
  2.4828  2.4828  2.2646  2.1053  1.5814  1.5814  1.5363  1.1792  1.1792  1.2054
  1.2054  0.6574  1.0976  0.9647  0.9647  1.0182  0.9395  0.9395  0.9588  0.8376
  0.8376  0.8981  0.8981  0.8775  0.8122  0.7954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.12382813
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12313.95158536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07857995
  PAW double counting   =      3588.75100011    -3597.00179958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.92674931
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92936216 eV

  energy without entropy =      -78.92936216  energy(sigma->0) =      -78.92936216


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




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


    POTLOK:  cpu time      1.3507: real time      1.3586
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.5685: real time      5.6243
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0773: real time      1.0841
    MIXING:  cpu time      0.1443: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      8.1423: real time      8.2142

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2881114E-03  (-0.6896561E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440741     -0.806956 electrons x Angstroem
 Tr[quadrupol]      -523.628654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242961 eV
 added-field ion interaction          7.392796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10932E-03    rms(broyden)= 0.10932E-03
  rms(prec ) = 0.24012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5462
 52.4526 52.4526 16.8527 12.2975 12.2975  6.5304  6.5304  4.7433  3.7885  3.0120
  2.5691  2.5691  2.2961  2.0118  2.0118  1.5640  1.5640  1.5629  1.1917  1.1917
  1.2132  0.6574  1.0934  1.0934  0.9667  0.9667  1.0337  0.9378  0.9378  0.9031
  0.9031  0.8378  0.8378  0.8662  0.8662  0.8101  0.7945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13288365
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.03145364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07856694
  PAW double counting   =      3588.73866228    -3596.98945418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.85621922
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92965027 eV

  energy without entropy =      -78.92965027  energy(sigma->0) =      -78.92965027


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




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


    POTLOK:  cpu time      1.3517: real time      1.3600
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.2698: real time      6.3235
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0806: real time      1.0870
    MIXING:  cpu time      0.1471: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      8.8508: real time      8.9200

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4170396E-03  (-0.2262611E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.443484     -0.808493 electrons x Angstroem
 Tr[quadrupol]      -523.772998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243888 eV
 added-field ion interaction          7.406872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11518E-03    rms(broyden)= 0.11518E-03
  rms(prec ) = 0.21587E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5107
 52.5785 52.5785 18.2761 12.3017 12.3017  6.7120  6.7120  4.9932  3.9830  3.1233
  2.6491  2.4423  2.4423  2.3407  1.8655  1.6162  1.6162  1.5738  1.2459  1.2459
  1.1732  1.1732  0.6574  0.9686  0.9686  1.0819  1.0359  1.0359  0.9361  0.9361
  0.9128  0.9128  0.8375  0.8375  0.8674  0.8674  0.8118  0.7955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.14603431
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.13272900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07839946
  PAW double counting   =      3588.74034518    -3596.99111453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.76836663
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93006731 eV

  energy without entropy =      -78.93006731  energy(sigma->0) =      -78.93006731


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




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


    POTLOK:  cpu time      1.3511: real time      1.3592
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      5.8958: real time      5.9449
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0806: real time      1.0869
    MIXING:  cpu time      0.1563: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.4854: real time      8.5497

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2842952E-03  (-0.1017227E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.445331     -0.809528 electrons x Angstroem
 Tr[quadrupol]      -523.897112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244512 eV
 added-field ion interaction          7.416351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10345E-03    rms(broyden)= 0.10345E-03
  rms(prec ) = 0.18528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4891
 52.4438 52.4438 20.0810 12.3851 12.3851  7.4308  6.4549  5.3964  4.0531  3.4196
  2.6146  2.6146  2.5619  2.2930  1.8794  1.8794  1.6018  1.5397  1.5397  1.1780
  1.1780  1.2130  1.2130  0.6574  0.9690  0.9690  1.0581  1.0581  0.9333  0.9333
  0.9193  0.9193  0.8374  0.8374  0.8709  0.8709  0.7962  0.8195  0.8249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15488798
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.20567387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07826139
  PAW double counting   =      3588.74286294    -3596.99361813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.70443581
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93035161 eV

  energy without entropy =      -78.93035161  energy(sigma->0) =      -78.93035161


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




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


    POTLOK:  cpu time      1.3452: real time      1.3522
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.1599: real time      6.2042
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0821: real time      1.0884
    MIXING:  cpu time      0.1604: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.7492: real time      8.8077

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.5886985E-04  (-0.5412860E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.444863     -0.809266 electrons x Angstroem
 Tr[quadrupol]      -523.994762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244354 eV
 added-field ion interaction          7.413950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10871E-03    rms(broyden)= 0.10871E-03
  rms(prec ) = 0.17135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.4708
 52.4542 52.4542 21.9003 12.3459 12.3459  8.1706  6.5278  5.7539  4.3228  3.5998
  2.8603  2.4735  2.4735  2.3468  2.0071  2.0071  1.5721  1.5721  1.5431  1.2080
  1.2080  1.0691  1.0691  1.1667  0.6574  1.0727  1.0727  0.9739  0.9739  0.9405
  0.9405  0.9510  0.9079  0.9079  0.8377  0.8377  0.8528  0.8528  0.8084  0.7934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15264539
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.27945085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07828599
  PAW double counting   =      3588.73342208    -3596.98420047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.62835878
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93029274 eV

  energy without entropy =      -78.93029274  energy(sigma->0) =      -78.93029274


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




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


    POTLOK:  cpu time      1.3446: real time      1.3525
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.0943: real time      6.1389
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.0835: real time      1.0898
    MIXING:  cpu time      0.1713: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      8.6958: real time      8.7561

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.1899623E-03  (-0.2796104E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.446119     -0.809969 electrons x Angstroem
 Tr[quadrupol]      -524.081072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244779 eV
 added-field ion interaction          7.420391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69379E-04    rms(broyden)= 0.69379E-04
  rms(prec ) = 0.13500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5423
 52.3827 52.3827 25.0690 12.1223 12.1223 10.6833  6.3648  6.3648  4.5565  3.8958
  2.9396  2.9396  2.4249  2.4249  2.2619  1.8096  1.6882  1.5542  1.5542  1.4702
  1.2826  1.2826  1.1720  1.1720  0.6574  0.9678  0.9678  1.0571  1.0321  1.0321
  0.9383  0.9383  0.9296  0.9296  0.8376  0.8376  0.8773  0.8773  0.7943  0.8097
  0.8295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15866217
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.32416449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07823878
  PAW double counting   =      3588.71892284    -3596.96966604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.58983986
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93048270 eV

  energy without entropy =      -78.93048270  energy(sigma->0) =      -78.93048270


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




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


    POTLOK:  cpu time      1.3405: real time      1.3477
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.6325: real time      5.6768
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      1.0807: real time      1.0912
    MIXING:  cpu time      0.1699: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      8.2252: real time      8.2886

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2754296E-04  (-0.5236601E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.446261     -0.810048 electrons x Angstroem
 Tr[quadrupol]      -524.190581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244827 eV
 added-field ion interaction          7.421120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93109E-04    rms(broyden)= 0.93108E-04
  rms(prec ) = 0.13465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5518
 52.3231 52.3231 27.9891 12.5201 11.7922 11.7922  6.5015  6.5015  4.7065  4.0080
  3.1749  2.8216  2.4546  2.4546  2.3213  1.7847  1.7847  1.5262  1.5262  1.5312
  1.3344  1.1739  1.1739  1.1580  1.1580  1.1517  1.1517  0.6574  0.9672  0.9672
  0.9399  0.9399  0.9617  0.9120  0.9120  0.8377  0.8377  0.8683  0.8683  0.8111
  0.7957  0.7614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15934290
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.38239767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07824387
  PAW double counting   =      3588.73427951    -3596.98505152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.53229122
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93051024 eV

  energy without entropy =      -78.93051024  energy(sigma->0) =      -78.93051024


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




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


    POTLOK:  cpu time      1.3326: real time      1.3397
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      5.8311: real time      5.8744
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0808: real time      1.0873
    MIXING:  cpu time      0.1807: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time      8.4269: real time      8.4847

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.6543546E-04  (-0.1999393E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.445794     -0.809787 electrons x Angstroem
 Tr[quadrupol]      -524.243006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244669 eV
 added-field ion interaction          7.418727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65126E-04    rms(broyden)= 0.65125E-04
  rms(prec ) = 0.10824E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.6304
 52.3255 52.3255 32.3329 13.8924 11.9045 11.9045  6.6281  6.6281  4.9327  4.1972
  3.4327  2.7810  2.5344  2.5344  2.3599  1.9973  1.9973  1.5886  1.5886  1.5419
  1.4138  1.4138  1.1984  1.1984  1.1831  0.6574  1.1094  1.1094  0.9674  0.9674
  1.0331  0.9375  0.9375  0.9225  0.9225  0.8376  0.8376  0.8851  0.8851  0.8701
  0.8136  0.7977  0.7814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15710724
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.40676719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07830759
  PAW double counting   =      3588.74178900    -3596.99255124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.50569410
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93044481 eV

  energy without entropy =      -78.93044481  energy(sigma->0) =      -78.93044481


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




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


    POTLOK:  cpu time      1.3287: real time      1.3366
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.4907: real time      5.5475
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0798: real time      1.0861
    MIXING:  cpu time      0.1836: real time      0.1851
    --------------------------------------------
      LOOP:  cpu time      8.0845: real time      8.1570

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6797832E-04  (-0.3511514E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.445308     -0.809514 electrons x Angstroem
 Tr[quadrupol]      -524.326327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244504 eV
 added-field ion interaction          7.416230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63655E-04    rms(broyden)= 0.63655E-04
  rms(prec ) = 0.96813E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.7209
 52.3697 52.3697 37.6345 15.1024 11.9987 11.9987  6.8451  6.8451  5.3948  4.3948
  3.6613  2.9141  2.5432  2.5432  2.3338  2.3338  1.8814  1.5858  1.5599  1.5599
  1.4498  1.4498  1.1989  1.1989  1.2219  1.1892  1.0954  1.0954  0.6574  0.9665
  0.9665  0.9405  0.9405  0.9520  0.9520  0.8963  0.8963  0.8376  0.8376  0.8562
  0.8562  0.8092  0.7926  0.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15477548
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.43740023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07830941
  PAW double counting   =      3588.72282497    -3596.97358223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.47266812
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93037683 eV

  energy without entropy =      -78.93037683  energy(sigma->0) =      -78.93037683


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




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


    POTLOK:  cpu time      1.3281: real time      1.3358
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.6300: real time      5.6711
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0796: real time      1.0858
    MIXING:  cpu time      0.1745: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      8.2138: real time      8.2699

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1193351E-03  (-0.1655721E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.444481     -0.809051 electrons x Angstroem
 Tr[quadrupol]      -524.383386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244225 eV
 added-field ion interaction          7.411988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51489E-04    rms(broyden)= 0.51489E-04
  rms(prec ) = 0.81325E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.3192
 52.2966 52.2966 40.6944 15.7632 12.0292 12.0292  6.9534  6.9534  5.7156  4.4563
  3.7247  2.8392  2.5753  2.5334  2.5334  2.2061  1.9053  1.9053  1.4806  1.4806
  1.5791  1.5791  1.3229  1.3229  1.1493  1.1493  0.9838  0.9838  0.6795  1.0072
  1.0072  0.9116  0.9116  0.7607  0.7607  0.8138  0.8138  0.9370  0.8487  0.8726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.15081262
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.45748133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07835409
  PAW double counting   =      3588.72098832    -3596.97175043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.44854466
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93025749 eV

  energy without entropy =      -78.93025749  energy(sigma->0) =      -78.93025749


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




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


    POTLOK:  cpu time      1.3324: real time      1.3395
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.8316: real time      5.8825
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0789: real time      1.0851
    MIXING:  cpu time      0.1676: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      8.4121: real time      8.4774

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1337457E-03  (-0.1959845E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.443541     -0.808525 electrons x Angstroem
 Tr[quadrupol]      -524.460966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243907 eV
 added-field ion interaction          7.407167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37301E-04    rms(broyden)= 0.37301E-04
  rms(prec ) = 0.61976E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.4128
 52.4911 52.4911 45.2213 16.8331 11.9704 11.9704  8.0872  7.0084  6.1052  4.7960
  3.8993  3.2964  2.7641  2.4902  2.3821  2.3821  2.2595  1.9691  1.4512  1.4512
  1.5840  1.5840  1.5588  1.1660  1.1660  1.1177  1.1177  1.1136  0.9705  0.9705
  0.6795  0.9150  0.9150  0.7651  0.7651  0.8146  0.8146  0.9250  0.9250  0.8508
  0.8876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.14630897
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.47741433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07840768
  PAW double counting   =      3588.72151065    -3596.97227901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.42402161
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.93012375 eV

  energy without entropy =      -78.93012375  energy(sigma->0) =      -78.93012375


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




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


    POTLOK:  cpu time      1.3314: real time      1.3428
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.4150: real time      6.4649
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0678: real time      1.0864
    MIXING:  cpu time      0.1774: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      8.9932: real time      9.0744

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.2095661E-03  (-0.1728367E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.442098     -0.807717 electrons x Angstroem
 Tr[quadrupol]      -524.528042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243419 eV
 added-field ion interaction          7.399762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42486E-04    rms(broyden)= 0.42486E-04
  rms(prec ) = 0.57219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.4043
 52.6054 52.6054 47.6671 17.4289 11.9991 11.9991  8.9399  6.5523  6.5523  4.8130
  4.0663  3.3620  2.6549  2.6152  2.6152  2.3487  1.9449  1.9449  1.9032  1.4299
  1.4299  1.5831  1.5831  1.5280  1.1833  1.1833  1.0897  1.0897  0.6783  0.9700
  0.9700  1.0730  0.9263  0.9263  0.7514  0.7746  0.8136  0.8136  0.9440  0.8474
  0.8880  0.8880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13939155
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.49455957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07848105
  PAW double counting   =      3588.73593114    -3596.98671326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.39980898
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92991418 eV

  energy without entropy =      -78.92991418  energy(sigma->0) =      -78.92991418


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




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


    POTLOK:  cpu time      1.3377: real time      1.3483
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      5.4979: real time      5.5476
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0788: real time      1.0863
    MIXING:  cpu time      0.1820: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      8.1150: real time      8.1847

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1513608E-04  (-0.7285405E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.442173     -0.807759 electrons x Angstroem
 Tr[quadrupol]      -524.598178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243445 eV
 added-field ion interaction          7.400145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25909E-04    rms(broyden)= 0.25908E-04
  rms(prec ) = 0.37579E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.4537
 52.5283 52.5283 51.1390 18.4531 11.8699 11.8699 10.3649  6.7311  6.7311  5.0264
  4.3318  3.5451  2.8466  2.4453  2.4453  2.4395  2.4395  2.1463  1.9196  1.6352
  1.6352  1.4143  1.4143  1.5573  1.2808  1.1869  1.1869  1.0919  1.0919  0.9701
  0.9701  0.6788  1.0527  0.9189  0.9189  0.9516  0.7520  0.8131  0.8131  0.7736
  0.8907  0.8452  0.8654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13974926
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.50351575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07845608
  PAW double counting   =      3588.74884414    -3596.99963357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.39119337
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92992932 eV

  energy without entropy =      -78.92992932  energy(sigma->0) =      -78.92992932


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




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


    POTLOK:  cpu time      1.3374: real time      1.3458
    SETDIJ:  cpu time      0.0015: real time      0.0016
     EDDAV:  cpu time      5.6221: real time      5.6779
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0816: real time      1.0916
    MIXING:  cpu time      0.1908: real time      0.1926
    --------------------------------------------
      LOOP:  cpu time      8.2338: real time      8.3097

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.4164954E-04  (-0.8601383E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.441865     -0.807586 electrons x Angstroem
 Tr[quadrupol]      -524.658783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243341 eV
 added-field ion interaction          7.398562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27012E-04    rms(broyden)= 0.27012E-04
  rms(prec ) = 0.32570E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.5451
 54.3311 52.9940 52.9940 19.7683 12.4340 11.9315 11.9315  6.7871  6.7871  5.4958
  4.4500  3.8062  3.1273  2.7392  2.5296  2.5296  2.3322  1.8713  1.8713  1.7661
  1.6425  1.6425  1.4187  1.4187  1.5311  1.1970  1.1970  1.0966  1.0966  1.1410
  0.6829  0.9691  0.9691  0.7396  0.9205  0.9205  0.7778  0.8130  0.8130  0.9481
  0.9218  0.9218  0.8489  0.8788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13827100
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.50986311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07841757
  PAW double counting   =      3588.73150147    -3596.98228638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.38329211
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92988767 eV

  energy without entropy =      -78.92988767  energy(sigma->0) =      -78.92988767


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




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


    POTLOK:  cpu time      1.3299: real time      1.3403
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.0157: real time      6.0757
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0790: real time      1.0886
    MIXING:  cpu time      0.1693: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      8.5955: real time      8.6779

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1062530E-03  (-0.9763306E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.441117     -0.807167 electrons x Angstroem
 Tr[quadrupol]      -524.696382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243088 eV
 added-field ion interaction          7.394729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16025E-04    rms(broyden)= 0.16024E-04
  rms(prec ) = 0.19572E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.7022
 64.0307 64.0307 22.6658 19.3769 12.8686 11.7962  7.5518  6.7872  5.5912  4.7835
  4.0116  4.0116  2.7540  2.7540  2.4291  2.4291  2.3841  2.0693  2.0693  1.8540
  1.7048  1.7048  1.3771  1.3771  1.5727  1.3406  0.7152  0.7152  0.7612  0.9359
  0.9359  1.0847  1.0847  1.0114  1.0114  0.9374  0.9374  0.8403  0.9090  0.8834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13468946
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51392963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07842371
  PAW double counting   =      3588.73486086    -3596.98565384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.37553587
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92978142 eV

  energy without entropy =      -78.92978142  energy(sigma->0) =      -78.92978142


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




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


    POTLOK:  cpu time      1.3267: real time      1.3369
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.1435: real time      6.2048
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0775: real time      1.0837
    MIXING:  cpu time      0.1686: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      8.7179: real time      8.7965

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.6175677E-04  (-0.8562695E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584392 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440681     -0.806923 electrons x Angstroem
 Tr[quadrupol]      -524.717436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242941 eV
 added-field ion interaction          7.392486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16961E-04    rms(broyden)= 0.16961E-04
  rms(prec ) = 0.18850E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.9376
 68.1910 68.1910 26.6999 19.3800 14.3105 11.5679  8.0455  7.0592  5.5731  4.8996
  4.2175  3.9950  2.8547  2.8547  2.4756  2.4756  2.3622  2.2681  1.8008  1.8008
  1.9312  1.7269  1.7269  1.3885  1.3885  1.4083  0.6909  0.6909  1.1080  1.1080
  1.1078  0.7613  0.9505  0.9505  0.9677  0.9677  0.8374  0.8518  0.8982  1.0128
  0.9457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13259470
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51471534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07842741
  PAW double counting   =      3588.74275710    -3596.99355824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.37258919
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92971966 eV

  energy without entropy =      -78.92971966  energy(sigma->0) =      -78.92971966


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




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


    POTLOK:  cpu time      1.3299: real time      1.3372
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.3459: real time      6.3965
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0763: real time      1.0856
    MIXING:  cpu time      0.1704: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      8.9241: real time      8.9925

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.3678020E-04  (-0.3974104E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440421     -0.806777 electrons x Angstroem
 Tr[quadrupol]      -524.728230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242854 eV
 added-field ion interaction          7.391154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10969E-04    rms(broyden)= 0.10968E-04
  rms(prec ) = 0.12369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.9801
 70.2404 70.2404 28.1926 19.5935 14.9843 11.2974  8.2506  7.2091  5.6103  4.9393
  4.2586  4.2586  3.3917  2.8353  2.6492  2.4122  2.3962  2.3962  1.8578  1.8578
  1.8455  1.3715  1.3715  1.5693  1.5693  1.5598  1.2777  0.6960  0.6960  1.0631
  1.0631  0.7513  1.0666  1.0666  0.9633  0.9633  0.8171  0.8385  0.9629  0.9629
  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13135025
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51539819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07841850
  PAW double counting   =      3588.74092225    -3596.99172654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.37061304
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92968288 eV

  energy without entropy =      -78.92968288  energy(sigma->0) =      -78.92968288


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




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


    POTLOK:  cpu time      1.3280: real time      1.3373
    SETDIJ:  cpu time      0.0013: real time      0.0014
     EDDAV:  cpu time      6.5968: real time      6.6691
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0784: real time      1.0849
    MIXING:  cpu time      0.1829: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      9.1878: real time      9.2776

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1190614E-04  (-0.2130523E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440335     -0.806729 electrons x Angstroem
 Tr[quadrupol]      -524.733739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242825 eV
 added-field ion interaction          7.390715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15311E-04    rms(broyden)= 0.15310E-04
  rms(prec ) = 0.16131E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   7.1154
 76.8535 69.9772 30.8216 19.7101 15.5069 11.3573  8.8120  7.4006  5.5884  4.8231
  4.6336  4.2720  3.5556  2.7991  2.7991  2.4228  2.4228  2.3840  1.8636  1.8636
  1.9560  1.9560  1.6235  1.6235  1.4000  1.4000  1.2409  1.2409  0.7081  0.7081
  1.0573  1.0573  0.9758  0.9758  1.0594  0.7811  0.8473  0.8473  0.9541  0.9541
  1.0034  0.8622  0.8622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.13093936
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51606921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07842160
  PAW double counting   =      3588.73869724    -3596.98949964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.36952422
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92967097 eV

  energy without entropy =      -78.92967097  energy(sigma->0) =      -78.92967097


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




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


    POTLOK:  cpu time      1.3320: real time      1.3394
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      5.5686: real time      5.6099
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.0820: real time      1.0882
    MIXING:  cpu time      0.1849: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time      8.1693: real time      8.2252

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3286339E-04  (-0.1211914E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440107     -0.806601 electrons x Angstroem
 Tr[quadrupol]      -524.737241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242748 eV
 added-field ion interaction          7.389543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93383E-05    rms(broyden)= 0.93382E-05
  rms(prec ) = 0.98136E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   7.2180
 85.5336 68.3489 32.7692 19.7742 15.8303 11.4548  9.1169  7.4010  5.4809  4.9506
  4.9506  4.2981  3.8354  2.8656  2.8656  2.4822  2.4822  2.3821  2.0670  1.7935
  1.7935  1.9096  1.6269  1.6269  1.4070  1.4070  1.2168  1.2168  1.0392  1.0392
  0.7042  0.7042  1.0535  1.0535  0.9109  0.9109  0.9821  0.9821  1.0016  1.0016
  0.7828  0.8217  0.8578  0.8578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.12984464
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51690068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07844000
  PAW double counting   =      3588.74001007    -3596.99081234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.36758370
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92963811 eV

  energy without entropy =      -78.92963811  energy(sigma->0) =      -78.92963811


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




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


    POTLOK:  cpu time      1.3304: real time      1.3468
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.3499: real time      6.3954
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0819: real time      1.0879
    MIXING:  cpu time      0.1762: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      8.9400: real time      9.0089

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.9468811E-05  (-0.5991874E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440041     -0.806564 electrons x Angstroem
 Tr[quadrupol]      -524.739090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242725 eV
 added-field ion interaction          7.389203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58376E-05    rms(broyden)= 0.58375E-05
  rms(prec ) = 0.62307E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.9735
 88.3664 48.4278 33.2509 15.9591 12.2195  9.4812  7.9355  5.6220  5.2814  4.7433
  3.8336  2.9751  2.9751  2.5530  2.5530  2.3804  2.1164  2.1164  1.2713  1.2713
  1.8231  1.7348  1.7348  1.6324  1.6324  1.3438  1.3438  1.4964  1.0887  1.0887
  0.6444  0.9827  0.9827  0.8150  0.8150  0.8146  0.8692  0.8692  0.8978  0.9972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.12952726
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51706674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07844466
  PAW double counting   =      3588.74054736    -3596.99135121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.36709387
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92962864 eV

  energy without entropy =      -78.92962864  energy(sigma->0) =      -78.92962864


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




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


    POTLOK:  cpu time      1.3423: real time      1.3494
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.2835: real time      6.3409
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.0807: real time      1.0880
    MIXING:  cpu time      0.1647: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      8.8729: real time      8.9456

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.4280859E-05  (-0.2366381E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440010     -0.806547 electrons x Angstroem
 Tr[quadrupol]      -524.740121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242715 eV
 added-field ion interaction          7.389048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42237E-05    rms(broyden)= 0.42237E-05
  rms(prec ) = 0.45079E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   7.1597
 96.0031 48.8121 34.8129 16.3805 12.3122 10.0927  8.3304  6.3674  5.4995  4.7854
  4.0581  3.3409  2.7694  2.6593  2.6593  2.4026  2.4026  2.1094  1.9566  1.9566
  1.7341  1.7341  1.3015  1.3015  1.5752  1.4968  1.3771  1.3771  1.1302  1.1302
  0.6543  0.8276  0.8276  1.0640  1.0173  1.0173  0.8911  0.8911  0.8389  0.8389
  0.8109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.12938191
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51722532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07844379
  PAW double counting   =      3588.74084066    -3596.99164594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.36678335
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92962436 eV

  energy without entropy =      -78.92962436  energy(sigma->0) =      -78.92962436


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




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


    POTLOK:  cpu time      1.3423: real time      1.3498
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.6346: real time      5.6751
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      6.9785: real time      7.0265

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1336507E-06  (-0.2383361E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.1584406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.440010     -0.806547 electrons x Angstroem
 Tr[quadrupol]      -524.741895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242715 eV
 added-field ion interaction          7.389047 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.12938109
  Ewald energy   TEWEN  =     10908.23730117
  -Hartree energ DENC   =    -12314.51743730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       142.07844565
  PAW double counting   =      3588.74072785    -3596.99153447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.36657120
  atomic energy  EATOM  =      1696.76006273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.92962449 eV

  energy without entropy =      -78.92962449  energy(sigma->0) =      -78.92962449


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




 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 -61.2339       2 -59.2703       3 -58.6279       4 -61.7456       5 -45.5111
       6 -43.5088       7 -43.0192       8 -46.1880       9 -72.2282      10 -72.8560
      11 -74.6888      12 -75.2172
 
 
 
 E-fermi :  -6.9852     XC(G=0):  -0.9015     alpha+bet : -0.3016

 Fermi energy:        -6.9852017546

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3188      2.00000
      2     -23.8003      2.00000
      3     -22.0017      2.00000
      4     -21.3686      2.00000
      5     -16.3177      2.00000
      6     -15.6806      2.00000
      7     -13.9596      2.00000
      8     -13.4581      2.00000
      9     -10.5047      2.00000
     10     -10.3574      2.00000
     11     -10.0945      2.00000
     12      -9.9214      2.00000
     13      -9.7581      2.00000
     14      -9.5414      2.00000
     15      -8.1427      2.00000
     16      -7.9952      2.00000
     17      -7.7657      2.00000
     18      -7.3278      2.00000
     19      -7.2635      2.00000
     20      -7.1177      2.00000
     21      -6.1421      0.00000
     22      -5.0421      0.00000
     23      -4.5547      0.00000
     24      -4.5544      0.00000
     25      -4.1277      0.00000
     26      -3.4928      0.00000
     27      -3.4547      0.00000
     28      -3.4543      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3096      2.00000
      2     -23.7923      2.00000
      3     -21.9925      2.00000
      4     -21.3604      2.00000
      5     -16.2966      2.00000
      6     -15.6599      2.00000
      7     -13.9364      2.00000
      8     -13.4339      2.00000
      9     -10.4785      2.00000
     10     -10.3608      2.00000
     11     -10.2695      2.00000
     12      -9.9057      2.00000
     13      -9.7409      2.00000
     14      -9.6679      2.00000
     15      -8.1183      2.00000
     16      -8.0150      2.00000
     17      -7.8974      2.00000
     18      -7.3194      2.00000
     19      -7.2711      2.00000
     20      -7.2190      2.00000
     21      -5.7695      0.00000
     22      -4.6696      0.00000
     23      -4.1821      0.00000
     24      -4.1819      0.00000
     25      -3.7554      0.00000
     26      -3.1821      0.00000
     27      -3.0822      0.00000
     28      -3.0818      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2946      2.00000
      2     -23.7793      2.00000
      3     -21.9775      2.00000
      4     -21.3470      2.00000
      5     -16.2619      2.00000
      6     -15.6258      2.00000
      7     -13.8978      2.00000
      8     -13.3946      2.00000
      9     -10.5222      2.00000
     10     -10.4320      2.00000
     11     -10.3646      2.00000
     12      -9.9050      2.00000
     13      -9.8664      2.00000
     14      -9.7054      2.00000
     15      -8.2031      2.00000
     16      -8.0868      2.00000
     17      -7.9231      2.00000
     18      -7.4367      2.00000
     19      -7.3042      2.00000
     20      -7.2353      2.00000
     21      -4.6519      0.00000
     22      -3.5519      0.00000
     23      -3.0644      0.00000
     24      -3.0642      0.00000
     25      -2.8800      0.00000
     26      -2.7878      0.00000
     27      -2.6402      0.00000
     28      -2.5721      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.3188      2.00000
      2     -23.8003      2.00000
      3     -22.0017      2.00000
      4     -21.3686      2.00000
      5     -16.3178      2.00000
      6     -15.6806      2.00000
      7     -13.9592      2.00000
      8     -13.4582      2.00000
      9     -10.5034      2.00000
     10     -10.3625      2.00000
     11     -10.0943      2.00000
     12      -9.9212      2.00000
     13      -9.7545      2.00000
     14      -9.5418      2.00000
     15      -8.1392      2.00000
     16      -7.9967      2.00000
     17      -7.7658      2.00000
     18      -7.3268      2.00000
     19      -7.2664      2.00000
     20      -7.1172      2.00000
     21      -6.0786      0.00000
     22      -5.1261      0.00000
     23      -4.9786      0.00000
     24      -4.0645      0.00000
     25      -4.0259      0.00000
     26      -3.8560      0.00000
     27      -3.4517      0.00000
     28      -3.1173      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.3096      2.00000
      2     -23.7923      2.00000
      3     -21.9925      2.00000
      4     -21.3603      2.00000
      5     -16.2967      2.00000
      6     -15.6599      2.00000
      7     -13.9362      2.00000
      8     -13.4340      2.00000
      9     -10.4794      2.00000
     10     -10.3633      2.00000
     11     -10.2673      2.00000
     12      -9.9054      2.00000
     13      -9.7393      2.00000
     14      -9.6682      2.00000
     15      -8.1162      2.00000
     16      -8.0169      2.00000
     17      -7.8972      2.00000
     18      -7.3196      2.00000
     19      -7.2729      2.00000
     20      -7.2182      2.00000
     21      -5.7060      0.00000
     22      -4.7535      0.00000
     23      -4.6060      0.00000
     24      -3.6924      0.00000
     25      -3.6533      0.00000
     26      -3.4835      0.00000
     27      -3.1552      0.00000
     28      -2.8032      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.2946      2.00000
      2     -23.7793      2.00000
      3     -21.9775      2.00000
      4     -21.3470      2.00000
      5     -16.2619      2.00000
      6     -15.6258      2.00000
      7     -13.8979      2.00000
      8     -13.3947      2.00000
      9     -10.5236      2.00000
     10     -10.4308      2.00000
     11     -10.3633      2.00000
     12      -9.9050      2.00000
     13      -9.8684      2.00000
     14      -9.7029      2.00000
     15      -8.2064      2.00000
     16      -8.0862      2.00000
     17      -7.9225      2.00000
     18      -7.4383      2.00000
     19      -7.3047      2.00000
     20      -7.2340      2.00000
     21      -4.5884      0.00000
     22      -3.6359      0.00000
     23      -3.4884      0.00000
     24      -2.8760      0.00000
     25      -2.7256      0.00000
     26      -2.5911      0.00000
     27      -2.5560      0.00000
     28      -2.5356      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.3188      2.00000
      2     -23.8003      2.00000
      3     -22.0017      2.00000
      4     -21.3685      2.00000
      5     -16.3179      2.00000
      6     -15.6807      2.00000
      7     -13.9587      2.00000
      8     -13.4584      2.00000
      9     -10.5009      2.00000
     10     -10.3710      2.00000
     11     -10.0940      2.00000
     12      -9.9208      2.00000
     13      -9.7486      2.00000
     14      -9.5423      2.00000
     15      -8.1335      2.00000
     16      -7.9991      2.00000
     17      -7.7659      2.00000
     18      -7.3251      2.00000
     19      -7.2714      2.00000
     20      -7.1165      2.00000
     21      -5.8881      0.00000
     22      -5.5706      0.00000
     23      -4.7881      0.00000
     24      -4.4706      0.00000
     25      -3.8744      0.00000
     26      -3.5588      0.00000
     27      -3.3600      0.00000
     28      -3.0275      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.3096      2.00000
      2     -23.7923      2.00000
      3     -21.9925      2.00000
      4     -21.3603      2.00000
      5     -16.2967      2.00000
      6     -15.6599      2.00000
      7     -13.9359      2.00000
      8     -13.4342      2.00000
      9     -10.4807      2.00000
     10     -10.3673      2.00000
     11     -10.2639      2.00000
     12      -9.9049      2.00000
     13      -9.7369      2.00000
     14      -9.6685      2.00000
     15      -8.1126      2.00000
     16      -8.0200      2.00000
     17      -7.8970      2.00000
     18      -7.3197      2.00000
     19      -7.2759      2.00000
     20      -7.2170      2.00000
     21      -5.5155      0.00000
     22      -5.1980      0.00000
     23      -4.4156      0.00000
     24      -4.0980      0.00000
     25      -3.5026      0.00000
     26      -3.1920      0.00000
     27      -3.0973      0.00000
     28      -2.6960      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.2946      2.00000
      2     -23.7793      2.00000
      3     -21.9775      2.00000
      4     -21.3470      2.00000
      5     -16.2618      2.00000
      6     -15.6257      2.00000
      7     -13.8980      2.00000
      8     -13.3948      2.00000
      9     -10.5258      2.00000
     10     -10.4289      2.00000
     11     -10.3612      2.00000
     12      -9.9050      2.00000
     13      -9.8717      2.00000
     14      -9.6988      2.00000
     15      -8.2116      2.00000
     16      -8.0854      2.00000
     17      -7.9216      2.00000
     18      -7.4409      2.00000
     19      -7.3054      2.00000
     20      -7.2320      2.00000
     21      -4.3979      0.00000
     22      -4.0803      0.00000
     23      -3.2979      0.00000
     24      -2.9804      0.00000
     25      -2.8696      0.00000
     26      -2.5726      0.00000
     27      -2.5351      0.00000
     28      -2.3810      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
 10.410  13.849   0.002  -0.000   0.000  -0.010   0.004   0.000
 13.849  18.421   0.002  -0.001   0.000  -0.013   0.005   0.000
  0.002   0.002  -4.523   0.014  -0.000   8.836  -0.023   0.000
 -0.000  -0.001   0.014  -4.505  -0.000  -0.023   8.808   0.000
  0.000   0.000  -0.000  -0.000  -4.497   0.000   0.000   8.795
 -0.010  -0.013   8.836  -0.023   0.000 -19.410   0.034  -0.000
  0.004   0.005  -0.023   8.808   0.000   0.034 -19.368  -0.000
  0.000   0.000   0.000   0.000   8.795  -0.000  -0.000 -19.348
 total augmentation occupancy for first ion, spin component:           1
  8.600  -3.865   1.058  -0.531   0.000   0.197  -0.100   0.000
 -3.865   1.856  -0.648   0.321   0.000  -0.119   0.061   0.000
  1.058  -0.648   2.047  -0.469   0.000   0.205  -0.075   0.000
 -0.531   0.321  -0.469   1.479   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.220   0.000   0.000   0.073
  0.197  -0.119   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.100   0.061  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      1.0799: real time      1.0867
    FORLOC:  cpu time      0.1277: real time      0.1282
    FORNL :  cpu time      0.4194: real time      0.4224
    STRESS:  cpu time      3.4839: real time      3.5107
    FORCOR:  cpu time      1.3868: real time      1.3987
    FORHAR:  cpu time      0.4557: real time      0.4587
    MIXING:  cpu time      0.3683: real time      0.3699
    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)   -0.45429

 E6    (eV) :    -0.3334
 E8    (eV) :    -0.1209
 % E8        : 26.60
    FORVDW:  cpu time      0.0382: real time      0.0384

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.98305     3.98305     3.98305
  Ewald   11013.06996 11776.38051-11881.21385     0.00000  -498.07582     0.00000
  Hartree 11672.60167 11791.82983-11149.91404     0.00000  -141.46059    -0.00000
  E(xc)    -156.17864  -151.84941  -154.83998     0.00000    -2.35659     0.00000
  Local  -23178.83352-23956.35530 22571.57206    -0.00000   580.12707    -0.00000
  n-local   -55.28760   -71.77765   -60.17099    -0.00441     9.15811     0.00056
  augment     2.11297     2.13909     2.06976    -0.00000     0.01068    -0.00000
  Kinetic   699.30750   606.93783   667.91408     0.01879    52.46555    -0.00066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.64740    -0.53242    -0.25538     0.00000    -0.04502     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12800     0.75553    -0.85529     0.00000    -0.17662     0.00000
  in kB       0.11467     0.67683    -0.76620     0.00000    -0.15822     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors
     4.018630062  9.733803303 93.563034920     0.248841019  0.210234001  0.021871634


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.384E-14 0.147E+03 -.162E+03   0.761E-14 -.150E+03 0.164E+03   0.899E-20 0.341E+01 -.129E+01   -.110E-13 0.452E-04 0.731E-05
   0.369E-13 0.912E+02 -.532E+02   -.136E-14 -.955E+02 0.563E+02   0.132E-19 0.435E+01 -.184E+01   -.227E-13 -.153E-04 0.402E-04
   -.471E-15 0.142E+03 0.105E+03   0.448E-14 -.146E+03 -.102E+03   -.327E-20 0.386E+01 -.194E+01   0.392E-14 -.106E-04 0.334E-04
   0.440E-13 0.122E+03 -.283E+03   0.215E-14 -.125E+03 0.286E+03   -.105E-19 0.289E+01 -.132E+01   -.259E-13 -.275E-04 0.337E-04
   0.273E-15 0.433E+02 -.659E+02   0.745E-15 -.480E+02 0.684E+02   0.335E-20 0.525E+01 -.278E+01   -.820E-15 -.329E-05 0.709E-05
   0.729E-14 0.202E+02 -.329E+02   0.565E-15 -.250E+02 0.355E+02   0.136E-20 0.524E+01 -.282E+01   -.411E-14 0.397E-05 0.481E-05
   -.713E-15 0.382E+02 0.152E+02   0.167E-14 -.429E+02 -.124E+02   0.364E-20 0.520E+01 -.285E+01   0.767E-15 -.710E-05 0.108E-04
   0.648E-14 0.435E+02 -.880E+02   0.863E-15 -.479E+02 0.905E+02   0.418E-21 0.518E+01 -.281E+01   -.236E-14 0.657E-05 -.204E-05
   -.972E-15 -.135E+03 0.355E+03   -.112E-13 0.172E+03 -.375E+03   0.179E-19 -.355E+02 0.209E+02   0.123E-13 0.142E-04 0.270E-04
   0.784E-13 -.161E+03 0.212E+03   -.433E-14 0.197E+03 -.232E+03   0.180E-18 -.345E+02 0.214E+02   -.272E-13 -.107E-04 0.513E-04
   -.190E-14 -.873E+02 0.735E+02   -.440E-14 0.122E+03 -.927E+02   0.217E-18 -.338E+02 0.208E+02   -.109E-13 0.430E-04 0.199E-04
   0.716E-13 -.155E+03 -.132E+03   0.137E-14 0.190E+03 0.113E+03   0.841E-19 -.346E+02 0.203E+02   -.432E-13 -.404E-04 0.655E-04
 -----------------------------------------------------------------------------------------------
   0.237E-12 0.109E+03 -.554E+02   -.185E-14 0.199E-12 -.853E-13   0.516E-18 -.103E+03 0.658E+02   -.131E-12 -.201E-05 0.299E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -43.11742     24.14999         0.000000     -0.559064      0.399670
      2.00932    -36.39817     23.11249         0.000000     -0.443421      0.421211
      0.00000    -39.41272     22.07500        -0.000000     -0.419152      0.401177
      2.00932    -40.10287     25.18749        -0.000000     -0.474486      0.510339
      0.00000    -44.07052     24.68382         0.000000      0.107912     -1.196390
      2.00932    -37.35127     23.64633         0.000000     -0.062196     -1.033131
      0.00000    -40.36582     22.60883         0.000000     -0.000614     -0.993426
      2.00932    -41.05597     25.72132        -0.000000      0.221603     -1.119090
      0.00000    -38.40072     21.50818         0.000000      0.565045      0.445703
      2.00932    -35.38617     22.54568        -0.000000      0.738337      0.609464
      0.00000    -42.10542     23.58317         0.000000      0.195239      0.805975
      2.00932    -39.09087     24.62067         0.000000      0.130798      0.748499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      5.827891     10.405190


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.38391355 eV

  energy  without entropy=      -79.38391355  energy(sigma->0) =      -79.38391355
 


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


    POTLOK:  cpu time      1.3530: real time      1.3611


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


 writing wavefunctions
     LOOP+:  cpu time    643.4730: real time    648.4306
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   353973. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      52677. kBytes
   fftplans  :      88672. kBytes
   grid      :     154936. kBytes
   one-center:          9. kBytes
   wavefun   :      27679. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      707.457
                            User time (sec):      643.577
                          System time (sec):       63.880
                         Elapsed time (sec):      714.567
  
                   Maximum memory used (kb):      886368.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       261927
                          Major page faults:          421
                 Voluntary context switches:         2229
