 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:06:14
 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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.558-  15 1.09  23 1.16
   2  0.500  0.250  0.461-  14 1.09  21 1.16
   3  0.500  0.250  0.539-  11 1.09  17 1.16
   4  0.000  0.000  0.480-   9 1.09  22 1.16
   5  0.000  0.500  0.519-  12 1.09  20 1.16
   6  0.000  0.500  0.597-  10 1.09  19 1.16
   7  0.500  0.750  0.500-  16 1.09  18 1.16
   8  0.500  0.750  0.578-  13 1.09  24 1.16
   9  0.000  0.000  0.500-   4 1.09
  10  0.000  0.500  0.617-   6 1.09
  11  0.500  0.250  0.559-   3 1.09
  12  0.000  0.500  0.539-   5 1.09
  13  0.500  0.750  0.598-   8 1.09
  14  0.500  0.250  0.481-   2 1.09
  15  0.000  0.000  0.578-   1 1.09
  16  0.500  0.750  0.520-   7 1.09
  17  0.500  0.250  0.517-   3 1.16
  18  0.500  0.750  0.478-   7 1.16
  19  0.000  0.500  0.576-   6 1.16
  20  0.000  0.500  0.498-   5 1.16
  21  0.500  0.250  0.439-   2 1.16
  22  0.000  0.000  0.459-   4 1.16
  23  0.000  0.000  0.537-   1 1.16
  24  0.500  0.750  0.556-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     4.7745435179
 COS(beta)  =    -0.0272957066
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.3577012346,  49.7219353886)


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 :    2081.6325

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.558204345
     0.500000000  0.250000000  0.460724727
     0.500000000  0.250000000  0.538708421
     0.000000000  1.000000000  0.480220651
     0.000000000  0.500000000  0.519212498
     0.000000000  0.500000000  0.597196191
     0.500000000  0.750000000  0.499716574
     0.500000000  0.750000000  0.577700268
     0.000000000  1.000000000  0.500283426
     0.000000000  0.500000000  0.617258966
     0.500000000  0.250000000  0.558771196
     0.000000000  0.500000000  0.539275273
     0.500000000  0.750000000  0.597763043
     0.500000000  0.250000000  0.480787502
     0.000000000  1.000000000  0.578267119
     0.500000000  0.750000000  0.519779349
     0.500000000  0.250000000  0.517405946
     0.500000000  0.750000000  0.478414099
     0.000000000  0.500000000  0.575893716
     0.000000000  0.500000000  0.497910023
     0.500000000  0.250000000  0.439422253
     0.000000000  1.000000000  0.458918176
     0.000000000  1.000000000  0.536901870
     0.500000000  0.750000000  0.556397793

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24

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

 
 
 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  0.019197823  0.008568953     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.020111848     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.020111848

  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  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   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=  13988
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  540
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1080
   support grid    NGXF=    80 NGYF=  216 NGZF= 1080
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.49 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.97 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 25.48133.19*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 =      80.0000    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 =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      86.73       585.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.552463  1.044004  4.152712  0.305216
  Thomas-Fermi vector in A             =   1.584914
 
 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           16
 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 :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848


 
 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  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       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  0.55820434
   0.50000000  0.25000000  0.46072473
   0.50000000  0.25000000  0.53870842
   0.00000000  0.00000000  0.48022065
   0.00000000  0.50000000  0.51921250
   0.00000000  0.50000000  0.59719619
   0.50000000  0.75000000  0.49971657
   0.50000000  0.75000000  0.57770027
   0.00000000  0.00000000  0.50028343
   0.00000000  0.50000000  0.61725897
   0.50000000  0.25000000  0.55877120
   0.00000000  0.50000000  0.53927527
   0.50000000  0.75000000  0.59776304
   0.50000000  0.25000000  0.48078750
   0.00000000  0.00000000  0.57826712
   0.50000000  0.75000000  0.51977935
   0.50000000  0.25000000  0.51740595
   0.50000000  0.75000000  0.47841410
   0.00000000  0.50000000  0.57589372
   0.00000000  0.50000000  0.49791002
   0.50000000  0.25000000  0.43942225
   0.00000000  0.00000000  0.45891818
   0.00000000  0.00000000  0.53690187
   0.50000000  0.75000000  0.55639779
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-12.38845074 27.75500035
   2.00931503 -7.62058488 22.90812513
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000 -6.31416520 25.81625026
   0.00000000 -8.04488829 29.69375044
   2.00931503 -3.27702243 24.84687522
   2.00931503 -5.00774552 28.72437540
   0.00000000-11.10298878 24.87506017
   0.00000000 -8.49014942 30.69131043
   2.00931503 -9.79656910 27.78318530
   0.00000000 -6.75942633 26.81381026
   2.00931503 -5.45300665 29.72193539
   2.00931503 -8.06584601 23.90568512
   0.00000000-12.83371186 28.75256034
   2.00931503 -3.72228356 25.84443521
   2.00931503 -8.87853368 25.72642503
   2.00931503 -2.80424815 23.78767494
   0.00000000 -7.57211400 28.63455016
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   0.00000000-11.91567645 26.69580007
   2.00931503 -4.53497123 27.66517512
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  127523
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  127598
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  127758
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  127634
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  127584
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  127707
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  127550
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  127472
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  127698

 maximum and minimum number of plane-waves per node :     31984    31834

 maximum number of plane-waves:    127758
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  133
   IXMIN=  -10   IYMIN=  -25   IZMIN= -133


 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   316671. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      67524. kBytes
   fftplans  :      56483. kBytes
   grid      :      98102. kBytes
   one-center:         18. kBytes
   wavefun   :      64544. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =267
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 258723 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      80.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          974 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.139
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x10

    FEWALD:  cpu time      0.0111: real time      0.0111


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




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


    POTLOK:  cpu time      0.8613: real time      0.8663
    SETDIJ:  cpu time      0.0039: real time      0.0042
     EDDAV:  cpu time     14.6262: real time     14.9529
       DOS:  cpu time      0.0013: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.4928: real time     15.8249

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.8347471E+03  (-0.3005871E+04)
 number of electron      80.0000000 magnetization 
 augmentation part       80.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000233      0.000523 electrons x Angstroem
 Tr[quadrupol]      -959.421136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004406 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.68394071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41281.77516429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       269.83145745
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00202527
  eigenvalues    EBANDS =      -270.17482599
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       834.74713923 eV

  energy without entropy =      834.74916449  energy(sigma->0) =      834.74815186


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




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


     EDDAV:  cpu time     18.7516: real time     18.9143
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     18.7518: real time     18.9146

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7128310E+03  (-0.6719616E+03)
 number of electron      80.0000000 magnetization 
 augmentation part       80.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000233      0.000523 electrons x Angstroem
 Tr[quadrupol]      -959.421136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004406 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.68394071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41281.77516429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       269.83145745
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -983.00784934
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       121.91614114 eV

  energy without entropy =      121.91614114  energy(sigma->0) =      121.91614114


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




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


     EDDAV:  cpu time     16.1429: real time     16.2883
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     16.1433: real time     16.2887

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2786179E+03  (-0.2777366E+03)
 number of electron      80.0000000 magnetization 
 augmentation part       80.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000233      0.000523 electrons x Angstroem
 Tr[quadrupol]      -959.421136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004406 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.68394071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41281.77516429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       269.83145745
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.62578267
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.70179219 eV

  energy without entropy =     -156.70179219  energy(sigma->0) =     -156.70179219


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




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


     EDDAV:  cpu time     15.5873: real time     15.7181
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time     15.5876: real time     15.7184

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1791718E+02  (-0.1776099E+02)
 number of electron      80.0000000 magnetization 
 augmentation part       80.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000233      0.000523 electrons x Angstroem
 Tr[quadrupol]      -959.421136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004406 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.68394071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41281.77516429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       269.83145745
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1279.54295938
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.61896890 eV

  energy without entropy =     -174.61896890  energy(sigma->0) =     -174.61896890


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




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


     EDDAV:  cpu time     16.6911: real time     16.8286
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1471: real time      1.1545
    MIXING:  cpu time      0.0304: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time     17.8690: real time     18.0141

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4304080E+00  (-0.4275826E+00)
 number of electron      80.0000002 magnetization 
 augmentation part        2.8129070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000233      0.000523 electrons x Angstroem
 Tr[quadrupol]      -959.421136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24000E+01    rms(broyden)= 0.24000E+01
  rms(prec ) = 0.24372E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.68394071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41281.77516429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       269.83145745
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1279.97336736
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -175.04937687 eV

  energy without entropy =     -175.04937687  energy(sigma->0) =     -175.04937687


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




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


    POTLOK:  cpu time      0.8382: real time      0.8430
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     15.3269: real time     15.4518
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1394: real time      1.1484
    MIXING:  cpu time      0.0275: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     17.3390: real time     17.4779

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1368766E+02  (-0.2716194E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4312585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.024625     -0.055169 electrons x Angstroem
 Tr[quadrupol]      -959.642944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000185 eV
 added-field ion interaction          0.464759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13263E+01    rms(broyden)= 0.13263E+01
  rms(prec ) = 0.13420E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2888
  1.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.15291990
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41419.83886433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       278.44511569
  PAW double counting   =      4025.58467957    -4041.38259890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1135.66086407
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -161.36171407 eV

  energy without entropy =     -161.36171407  energy(sigma->0) =     -161.36171407


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




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


    POTLOK:  cpu time      0.8315: real time      0.8379
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     16.0213: real time     16.1413
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1439: real time      1.1518
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     18.0287: real time     18.1629

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.2891507E+01  (-0.6182132E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4498713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.044541     -0.099790 electrons x Angstroem
 Tr[quadrupol]      -959.849446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000605 eV
 added-field ion interaction          0.840655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62759E+00    rms(broyden)= 0.62759E+00
  rms(prec ) = 0.64787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
  0.9145  2.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.52839652
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41478.35169774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       282.08779962
  PAW double counting   =      5573.31791347    -5589.78831071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1077.60220608
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.47020683 eV

  energy without entropy =     -158.47020683  energy(sigma->0) =     -158.47020683


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




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


    POTLOK:  cpu time      0.8262: real time      0.8311
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     16.2778: real time     16.4004
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1405: real time      1.1479
    MIXING:  cpu time      0.0293: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time     18.2809: real time     18.4160

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.8729838E+00  (-0.1964305E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3346399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.074628     -0.167195 electrons x Angstroem
 Tr[quadrupol]      -960.120224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001699 eV
 added-field ion interaction          1.408489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20684E+00    rms(broyden)= 0.20684E+00
  rms(prec ) = 0.24219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4371
  2.0940  1.3908  0.8266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.09513630
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41517.60490457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63067273
  PAW double counting   =      6941.95716107    -6958.82709376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1040.18609288
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.59722304 eV

  energy without entropy =     -157.59722304  energy(sigma->0) =     -157.59722304


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




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


    POTLOK:  cpu time      0.8269: real time      0.8318
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     16.1449: real time     16.2774
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1413: real time      1.1487
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     18.1477: real time     18.2925

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.3521503E+00  (-0.2682011E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3213193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.096829     -0.216936 electrons x Angstroem
 Tr[quadrupol]      -960.313856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002861 eV
 added-field ion interaction          1.827514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97746E-01    rms(broyden)= 0.97746E-01
  rms(prec ) = 0.14976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4520
  2.2316  0.9770  0.9770  1.6225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51299966
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41515.92941268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.43588190
  PAW double counting   =      7155.93713969    -7172.61672550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1041.92285387
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.24507271 eV

  energy without entropy =     -157.24507271  energy(sigma->0) =     -157.24507271


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




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


    POTLOK:  cpu time      0.8274: real time      0.8323
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     16.2737: real time     16.3969
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1374: real time      1.1448
    MIXING:  cpu time      0.0299: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     18.2751: real time     18.4109

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.2806894E+00  (-0.7691874E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3266183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.119537     -0.267810 electrons x Angstroem
 Tr[quadrupol]      -960.519540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004359 eV
 added-field ion interaction          2.256084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59047E-01    rms(broyden)= 0.59047E-01
  rms(prec ) = 0.12126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4471
  2.1974  1.6765  1.6765  0.8426  0.8426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.94007109
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41518.91041443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45669021
  PAW double counting   =      7238.59067910    -7255.17568957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1039.20361783
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.96438335 eV

  energy without entropy =     -156.96438335  energy(sigma->0) =     -156.96438335


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




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


    POTLOK:  cpu time      0.8239: real time      0.8296
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     16.6945: real time     16.8289
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1395: real time      1.1488
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     18.6983: real time     18.8480

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.2993972E+00  (-0.6032651E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3211805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.149679     -0.335340 electrons x Angstroem
 Tr[quadrupol]      -960.791450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006835 eV
 added-field ion interaction          2.824972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44347E-01    rms(broyden)= 0.44347E-01
  rms(prec ) = 0.10543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5505
  2.7391  2.2909  1.5289  0.9281  0.9081  0.9081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.50648277
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.34437973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.53677696
  PAW double counting   =      7218.12911731    -7234.66293390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1034.16794765
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.66498616 eV

  energy without entropy =     -156.66498616  energy(sigma->0) =     -156.66498616


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




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


    POTLOK:  cpu time      0.8279: real time      0.8336
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time     16.4056: real time     16.5413
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.1453: real time      1.1527
    MIXING:  cpu time      0.0299: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     18.4193: real time     18.5685

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.5589648E+00  (-0.2934727E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3000653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.226267     -0.506926 electrons x Angstroem
 Tr[quadrupol]      -961.482788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015620 eV
 added-field ion interaction          4.270456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42598E-01    rms(broyden)= 0.42597E-01
  rms(prec ) = 0.83447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5729
  3.2992  2.2869  1.4566  1.2390  0.8021  0.9633  0.9633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.94318253
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.81293410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61659433
  PAW double counting   =      7187.36773133    -7203.79456017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1023.76393336
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.10602137 eV

  energy without entropy =     -156.10602137  energy(sigma->0) =     -156.10602137


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




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


    POTLOK:  cpu time      0.8288: real time      0.8333
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     16.4276: real time     16.5508
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1368: real time      1.1445
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     18.4286: real time     18.5642

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.2072206E+00  (-0.2427753E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2955465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.272989     -0.611602 electrons x Angstroem
 Tr[quadrupol]      -961.908580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022736 eV
 added-field ion interaction          5.152268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37965E-01    rms(broyden)= 0.37965E-01
  rms(prec ) = 0.70308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6987
  4.5165  2.3638  1.6890  1.6890  0.9703  0.9703  0.8490  0.5419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.81787760
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41541.11580791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56469135
  PAW double counting   =      7171.99014595    -7188.39368672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1019.09991911
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.89880077 eV

  energy without entropy =     -155.89880077  energy(sigma->0) =     -155.89880077


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




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


    POTLOK:  cpu time      0.8273: real time      0.8319
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     15.8574: real time     15.9952
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1640: real time      1.1729
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     17.8840: real time     18.0356

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4614246E+00  (-0.1043462E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2448548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.329438     -0.738072 electrons x Angstroem
 Tr[quadrupol]      -962.429475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033111 eV
 added-field ion interaction          6.217672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88160E+00    rms(broyden)= 0.88159E+00
  rms(prec ) = 0.99154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5153
  4.5345  2.3623  1.7022  1.7022  0.9697  0.9697  0.8498  0.5404  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.87290733
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.04603624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.42572454
  PAW double counting   =      7158.07116786    -7174.46634203
  entropy T*S    EENTRO =        -0.00970954
  eigenvalues    EBANDS =     -1015.54583535
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.36022535 eV

  energy without entropy =     -156.35051581  energy(sigma->0) =     -156.35537058


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




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


    POTLOK:  cpu time      0.8251: real time      0.8310
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     15.4615: real time     15.5868
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1649: real time      1.1726
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     17.4899: real time     17.6292

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.2855776E+00  (-0.1655642E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2602285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.322837     -0.723282 electrons x Angstroem
 Tr[quadrupol]      -962.370211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031798 eV
 added-field ion interaction          6.093081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63630E+00    rms(broyden)= 0.63629E+00
  rms(prec ) = 0.70644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3653
  4.5387  2.3620  1.7030  1.7030  0.9698  0.9698  0.8499  0.5398  0.0087  0.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.74963006
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41545.17508233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.42263962
  PAW double counting   =      7158.61231044    -7175.01121702
  entropy T*S    EENTRO =        -0.00711919
  eigenvalues    EBANDS =     -1016.00370741
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.07464774 eV

  energy without entropy =     -156.06752855  energy(sigma->0) =     -156.07108815


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




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


    POTLOK:  cpu time      0.8324: real time      0.8368
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     17.0884: real time     17.2203
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1732: real time      1.1805
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     19.1306: real time     19.2744

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2241666E-02  (-0.1396724E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2595108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.322975     -0.723591 electrons x Angstroem
 Tr[quadrupol]      -962.371475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031825 eV
 added-field ion interaction          6.095682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64234E+00    rms(broyden)= 0.64234E+00
  rms(prec ) = 0.71398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  4.6304  2.3839  1.7171  1.7171  0.9655  0.9655  0.8483  0.5207  0.1254  0.1254
  0.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.75220355
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41545.18716153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.42247588
  PAW double counting   =      7158.66893243    -7175.06779786
  entropy T*S    EENTRO =        -0.00755581
  eigenvalues    EBANDS =     -1015.99588415
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.07688941 eV

  energy without entropy =     -156.06933360  energy(sigma->0) =     -156.07311150


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




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


    POTLOK:  cpu time      0.8268: real time      0.8316
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     15.7399: real time     15.8677
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1640: real time      1.1714
    MIXING:  cpu time      0.0316: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     17.7691: real time     17.9093

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.8983101E-01  (-0.9015771E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2655931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.320334     -0.717675 electrons x Angstroem
 Tr[quadrupol]      -962.348352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031307 eV
 added-field ion interaction          6.045844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56618E+00    rms(broyden)= 0.56618E+00
  rms(prec ) = 0.62504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1742
  4.6362  2.3844  1.7179  1.7179  0.9654  0.9654  0.8483  0.5190  0.1271  0.1271
  0.0569  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.70288355
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.41093083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.39557031
  PAW double counting   =      7156.61391490    -7173.01124899
  entropy T*S    EENTRO =        -0.00418626
  eigenvalues    EBANDS =     -1016.61095915
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.98705840 eV

  energy without entropy =     -155.98287214  energy(sigma->0) =     -155.98496527


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




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


    POTLOK:  cpu time      0.8269: real time      0.8316
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     15.7964: real time     16.0311
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.1768: real time      1.1839
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     17.8409: real time     18.0876

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1119889E-03  (-0.2431859E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2655466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.320336     -0.717679 electrons x Angstroem
 Tr[quadrupol]      -962.348366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031307 eV
 added-field ion interaction          6.045876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56607E+00    rms(broyden)= 0.56607E+00
  rms(prec ) = 0.62492E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0842
  4.6466  2.3842  1.7197  1.7197  0.9652  0.9652  0.8486  0.5178  0.1243  0.1243
  0.0362  0.0251  0.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.70291558
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.41119199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.39554042
  PAW double counting   =      7156.61415597    -7173.01148904
  entropy T*S    EENTRO =        -0.00418702
  eigenvalues    EBANDS =     -1016.61081240
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.98717039 eV

  energy without entropy =     -155.98298337  energy(sigma->0) =     -155.98507688


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




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


    POTLOK:  cpu time      0.8269: real time      0.8327
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     16.0092: real time     16.1312
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1655: real time      1.1729
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     18.0415: real time     18.1768

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1954292E-01  (-0.1450311E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2655829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.321330     -0.719906 electrons x Angstroem
 Tr[quadrupol]      -962.357441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031502 eV
 added-field ion interaction          6.064643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56756E+00    rms(broyden)= 0.56756E+00
  rms(prec ) = 0.62668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0425
  4.6563  2.3848  1.7196  1.7196  0.9651  0.9651  0.8488  0.5103  0.2178  0.1951
  0.1951  0.0963  0.0963  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.72148746
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.45207596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.39062298
  PAW double counting   =      7157.61102270    -7174.00745506
  entropy T*S    EENTRO =        -0.00421268
  eigenvalues    EBANDS =     -1016.60400082
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.00671331 eV

  energy without entropy =     -156.00250063  energy(sigma->0) =     -156.00460697


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




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


    POTLOK:  cpu time      0.8270: real time      0.8317
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     15.9946: real time     16.1193
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1656: real time      1.1737
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     18.0283: real time     18.1661

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1615279E-02  (-0.2771775E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2655028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.321319     -0.719880 electrons x Angstroem
 Tr[quadrupol]      -962.357243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031499 eV
 added-field ion interaction          6.064421 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56821E+00    rms(broyden)= 0.56821E+00
  rms(prec ) = 0.62732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0365
  4.6832  2.3844  1.7232  1.7232  0.9631  0.9631  0.8484  0.4774  0.5283  0.3581
  0.3581  0.2112  0.2112  0.0884  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.72126843
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.48448649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.39253697
  PAW double counting   =      7156.95373178    -7173.35009477
  entropy T*S    EENTRO =        -0.00415705
  eigenvalues    EBANDS =     -1016.57502555
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.00832859 eV

  energy without entropy =     -156.00417154  energy(sigma->0) =     -156.00625006


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




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


    POTLOK:  cpu time      0.8288: real time      0.8341
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     15.3387: real time     15.4573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1657: real time      1.1731
    MIXING:  cpu time      0.0366: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time     17.3756: real time     17.5071

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1142201E-01  (-0.9543588E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2662314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.321464     -0.720206 electrons x Angstroem
 Tr[quadrupol]      -962.359544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031528 eV
 added-field ion interaction          6.067171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56514E+00    rms(broyden)= 0.56514E+00
  rms(prec ) = 0.62424E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0961
  4.6056  2.3940  1.2079  1.7394  1.7394  0.6633  0.6633  0.9645  0.9645  0.8490
  0.5371  0.5371  0.2786  0.2786  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.72398966
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.32417269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.38171967
  PAW double counting   =      7162.07098549    -7178.46958206
  entropy T*S    EENTRO =        -0.00445100
  eigenvalues    EBANDS =     -1016.71329372
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.99690658 eV

  energy without entropy =     -155.99245558  energy(sigma->0) =     -155.99468108


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




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


    POTLOK:  cpu time      0.8286: real time      0.8335
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     15.3156: real time     15.4334
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1820: real time      1.1892
    MIXING:  cpu time      0.0362: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time     17.3690: real time     17.4991

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.7705459E-02  (-0.7567028E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2679404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.322859     -0.723330 electrons x Angstroem
 Tr[quadrupol]      -962.375309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031802 eV
 added-field ion interaction          6.093486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56108E+00    rms(broyden)= 0.56108E+00
  rms(prec ) = 0.62037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1061
  4.5830  1.6566  2.3910  1.7338  1.7338  0.7689  0.7689  0.9683  0.9683  0.8491
  0.5728  0.5728  0.5695  0.2758  0.2758  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.75003030
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41544.06156610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.35356492
  PAW double counting   =      7177.72613307    -7194.13037210
  entropy T*S    EENTRO =        -0.00523252
  eigenvalues    EBANDS =     -1016.95965677
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.98920112 eV

  energy without entropy =     -155.98396860  energy(sigma->0) =     -155.98658486


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




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


    POTLOK:  cpu time      0.8265: real time      0.8313
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     15.7111: real time     15.8514
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1786: real time      1.1858
    MIXING:  cpu time      0.0371: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time     17.7606: real time     17.9133

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4015579E-02  (-0.1832940E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2703131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.325742     -0.729789 electrons x Angstroem
 Tr[quadrupol]      -962.407089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032372 eV
 added-field ion interaction          6.147899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56324E+00    rms(broyden)= 0.56324E+00
  rms(prec ) = 0.62243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  4.7151  1.8903  1.8903  2.4109  1.7604  1.7604  0.8664  0.8664  0.9707  0.9707
  0.8508  0.7575  0.7575  0.6286  0.2752  0.2752  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.80387270
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41543.80319552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.31057491
  PAW double counting   =      7203.54199774    -7219.95542436
  entropy T*S    EENTRO =        -0.00603264
  eigenvalues    EBANDS =     -1017.22290761
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.99321670 eV

  energy without entropy =     -155.98718406  energy(sigma->0) =     -155.99020038


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




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


    POTLOK:  cpu time      0.8259: real time      0.8306
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     15.4643: real time     15.5815
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      1.1869: real time      1.1941
    MIXING:  cpu time      0.0387: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time     17.5228: real time     17.6522

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1342956E+00  (-0.3478276E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.341367     -0.764797 electrons x Angstroem
 Tr[quadrupol]      -962.581046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035553 eV
 added-field ion interaction          6.442816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79288E+00    rms(broyden)= 0.79288E+00
  rms(prec ) = 0.87025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  4.5998  2.5763  2.5763  2.4327  1.7658  1.7658  0.9019  0.9019  0.9827  0.9827
  0.8412  0.8412  0.8533  0.6261  0.2751  0.2751  0.3979  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.09560910
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41543.38114850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14184235
  PAW double counting   =      7343.19749976    -7359.66099603
  entropy T*S    EENTRO =        -0.01369607
  eigenvalues    EBANDS =     -1017.84452100
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.12751231 eV

  energy without entropy =     -156.11381624  energy(sigma->0) =     -156.12066428


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




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


    POTLOK:  cpu time      0.8250: real time      0.8299
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     16.2894: real time     16.4156
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1680: real time      1.1754
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     18.3310: real time     18.4697

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.8380829E-01  (-0.6974461E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3051553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.341564     -0.765237 electrons x Angstroem
 Tr[quadrupol]      -962.611768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035594 eV
 added-field ion interaction          6.446523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68026E+00    rms(broyden)= 0.68026E+00
  rms(prec ) = 0.69783E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3308
  4.4844  3.6451  3.6451  2.5079  1.8070  1.8070  0.9204  0.9204  1.0229  1.0229
  0.8726  0.8726  0.8510  0.6263  0.4731  0.4731  0.2751  0.2751  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.09927584
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41541.17030668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00512665
  PAW double counting   =      7467.55949088    -7484.06493883
  entropy T*S    EENTRO =        -0.00828748
  eigenvalues    EBANDS =     -1019.80196249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.04370402 eV

  energy without entropy =     -156.03541655  energy(sigma->0) =     -156.03956028


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




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


    POTLOK:  cpu time      0.8263: real time      0.8315
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     15.4445: real time     15.5729
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1598: real time      1.1669
    MIXING:  cpu time      0.0419: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time     17.4798: real time     17.6208

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.5277521E+00  (-0.7890685E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3339016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.359287     -0.804945 electrons x Angstroem
 Tr[quadrupol]      -962.831751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.039383 eV
 added-field ion interaction          6.781024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10367E+01    rms(broyden)= 0.10367E+01
  rms(prec ) = 0.10434E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2970
  4.4058  3.8058  3.8058  2.5598  1.8148  1.8148  0.9237  0.9237  1.0220  1.0220
  0.9014  0.9014  0.8530  0.6070  0.6070  0.2752  0.2752  0.3015  0.3015  0.0895
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.42998675
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.28777991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.84507079
  PAW double counting   =      7737.42259977    -7753.99981756
  entropy T*S    EENTRO =        -0.00515614
  eigenvalues    EBANDS =     -1021.31425792
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.57145615 eV

  energy without entropy =     -156.56630000  energy(sigma->0) =     -156.56887808


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




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


    POTLOK:  cpu time      0.8251: real time      0.8298
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     16.8318: real time     16.9649
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1402: real time      1.1483
    MIXING:  cpu time      0.0441: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     18.8479: real time     18.9943

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2607833E+00  (-0.1459902E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3465331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.356724     -0.799203 electrons x Angstroem
 Tr[quadrupol]      -962.831225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038824 eV
 added-field ion interaction          6.732655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11637E+01    rms(broyden)= 0.11637E+01
  rms(prec ) = 0.11721E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2527
  4.2695  3.7595  3.7595  2.5600  1.7980  1.7980  0.9262  0.9262  1.0461  1.0461
  0.8877  0.8877  0.8559  0.6147  0.6147  0.3862  0.3862  0.2751  0.2751  0.3723
  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.38217793
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.39684996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.76855962
  PAW double counting   =      7809.29026551    -7825.88777043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1023.32652020
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.83223945 eV

  energy without entropy =     -156.83223945  energy(sigma->0) =     -156.83223945


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




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


    POTLOK:  cpu time      0.8249: real time      0.8294
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     16.5341: real time     16.6687
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1374: real time      1.1458
    MIXING:  cpu time      0.0470: real time      0.0473
    --------------------------------------------
      LOOP:  cpu time     18.5505: real time     18.6984

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.2471256E+00  (-0.1132544E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3438923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.343366     -0.769276 electrons x Angstroem
 Tr[quadrupol]      -962.704531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035970 eV
 added-field ion interaction          6.480541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10024E+01    rms(broyden)= 0.10024E+01
  rms(prec ) = 0.10103E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2558
  4.3982  3.2208  3.2208  2.6865  2.2375  1.5829  1.0461  1.0461  0.8996  0.8996
  1.0405  1.0405  0.9742  0.9742  0.8374  0.6336  0.4923  0.4923  0.4962  0.2751
  0.2751  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.13291741
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.91573070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.74832644
  PAW double counting   =      7688.72455975    -7705.30503043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1024.30805441
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.58511385 eV

  energy without entropy =     -156.58511385  energy(sigma->0) =     -156.58511385


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




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


    POTLOK:  cpu time      0.8262: real time      0.8319
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     16.0067: real time     16.1296
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1385: real time      1.1466
    MIXING:  cpu time      0.0485: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     18.0258: real time     18.1630

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.3378521E+00  (-0.3343827E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3366691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.330303     -0.740008 electrons x Angstroem
 Tr[quadrupol]      -962.576636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033285 eV
 added-field ion interaction          6.233982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70546E+00    rms(broyden)= 0.70546E+00
  rms(prec ) = 0.71299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2558
  4.4993  2.7035  2.7035  3.1343  2.3038  1.6075  1.6075  0.9089  0.9089  1.3552
  1.3552  0.9115  0.9115  0.9300  0.8931  0.6445  0.5704  0.5704  0.4777  0.4777
  0.2751  0.2751  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.88904273
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.73518227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.75673665
  PAW double counting   =      7488.54266916    -7505.08011711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1024.95830896
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.24726172 eV

  energy without entropy =     -156.24726172  energy(sigma->0) =     -156.24726172


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




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


    POTLOK:  cpu time      0.8255: real time      0.8313
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     16.2607: real time     16.4001
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1362: real time      1.1443
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time     18.2812: real time     18.4349

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2347369E+00  (-0.3793152E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3258042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.325052     -0.728245 electrons x Angstroem
 Tr[quadrupol]      -962.516069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032236 eV
 added-field ion interaction          6.134891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44394E+00    rms(broyden)= 0.44394E+00
  rms(prec ) = 0.45155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2422
  4.5543  2.7068  2.7068  3.2699  2.2865  1.6128  1.6128  0.9123  0.9123  1.3731
  1.3731  0.9728  0.9007  0.9007  0.8447  0.6785  0.6785  0.6477  0.5073  0.5073
  0.2751  0.2751  0.4299  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.79100172
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.11249895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.88644289
  PAW double counting   =      7333.13193032    -7349.63464942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1023.41264947
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.01252482 eV

  energy without entropy =     -156.01252482  energy(sigma->0) =     -156.01252482


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




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


    POTLOK:  cpu time      0.8242: real time      0.8339
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     16.2740: real time     16.3987
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1369: real time      1.1438
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time     18.2968: real time     18.4384

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.7838894E-01  (-0.8874554E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3196315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.324841     -0.727772 electrons x Angstroem
 Tr[quadrupol]      -962.505261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032194 eV
 added-field ion interaction          6.130907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32625E+00    rms(broyden)= 0.32625E+00
  rms(prec ) = 0.33455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2575
  4.4459  3.7330  2.8179  2.8179  2.2555  1.5314  1.5314  1.4494  1.4494  0.9143
  0.9143  0.9668  0.9668  0.8861  0.8861  0.8968  0.8656  0.6528  0.5532  0.5532
  0.4714  0.4714  0.2751  0.2751  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.78705943
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.00000648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.96522453
  PAW double counting   =      7268.32899157    -7284.80860626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1022.54469676
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.93413589 eV

  energy without entropy =     -155.93413589  energy(sigma->0) =     -155.93413589


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




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


    POTLOK:  cpu time      0.8293: real time      0.8351
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     15.3166: real time     15.4317
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1377: real time      1.1447
    MIXING:  cpu time      0.0546: real time      0.0549
    --------------------------------------------
      LOOP:  cpu time     17.3474: real time     17.4758

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1053719E+00  (-0.2586815E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3077340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.329727     -0.738718 electrons x Angstroem
 Tr[quadrupol]      -962.535686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033169 eV
 added-field ion interaction          6.223114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18030E+00    rms(broyden)= 0.18030E+00
  rms(prec ) = 0.19088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4065
  7.0126  3.2882  3.2882  3.4378  2.3525  1.9391  1.9391  1.5712  1.5712  0.9129
  0.9129  0.9982  0.9982  0.8870  0.8623  0.8623  0.8333  0.8333  0.5862  0.5862
  0.6440  0.4972  0.4972  0.2751  0.2751  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.87829109
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.72564603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14355139
  PAW double counting   =      7167.18066396    -7183.62374491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1020.01977760
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.82876403 eV

  energy without entropy =     -155.82876403  energy(sigma->0) =     -155.82876403


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




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


    POTLOK:  cpu time      0.8308: real time      0.8354
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     15.9948: real time     16.1289
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1338: real time      1.1423
    MIXING:  cpu time      0.0593: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time     18.0231: real time     18.1709

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.5160433E-01  (-0.5845732E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2858342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.355061     -0.795476 electrons x Angstroem
 Tr[quadrupol]      -962.750165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038462 eV
 added-field ion interaction          6.701260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30877E+00    rms(broyden)= 0.30877E+00
  rms(prec ) = 0.31449E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4073
  7.0334  4.0129  3.2851  3.2851  2.3998  1.9791  1.9791  1.6546  1.6546  0.9130
  0.9130  0.9614  0.9614  0.8710  0.8710  0.8560  0.8560  0.8600  0.5746  0.5746
  0.6717  0.2751  0.2751  0.5361  0.5361  0.4999  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.35114418
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41547.25033379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45432037
  PAW double counting   =      7061.65895857    -7078.04504443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1014.28410268
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.77715970 eV

  energy without entropy =     -155.77715970  energy(sigma->0) =     -155.77715970


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




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


    POTLOK:  cpu time      0.8281: real time      0.8336
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     16.9423: real time     17.0968
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1349: real time      1.1420
    MIXING:  cpu time      0.0596: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     18.9750: real time     19.1429

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.8142329E-02  (-0.4928074E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2838092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.371373     -0.832021 electrons x Angstroem
 Tr[quadrupol]      -962.914381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042077 eV
 added-field ion interaction          7.009121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34516E+00    rms(broyden)= 0.34516E+00
  rms(prec ) = 0.35044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3992
  7.1024  4.2425  3.2385  3.2385  2.4025  2.0565  2.0565  1.6330  1.6330  0.9131
  0.9131  0.9925  0.9925  0.9312  0.9312  0.8796  0.8679  0.8679  0.6070  0.6070
  0.6623  0.5776  0.5776  0.2751  0.2751  0.4939  0.4939  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.65539022
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.57039098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50526843
  PAW double counting   =      7063.54751303    -7079.93072835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1012.31396780
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.76901737 eV

  energy without entropy =     -155.76901737  energy(sigma->0) =     -155.76901737


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




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


    POTLOK:  cpu time      0.8291: real time      0.8337
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     15.0554: real time     15.1698
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1365: real time      1.1440
    MIXING:  cpu time      0.0647: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time     17.0917: real time     17.2188

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.7368685E-01  (-0.4724008E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2851379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.393884     -0.882455 electrons x Angstroem
 Tr[quadrupol]      -963.163387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.047333 eV
 added-field ion interaction          7.433985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25056E+00    rms(broyden)= 0.25056E+00
  rms(prec ) = 0.25670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4837
  6.6996  6.6996  3.1036  3.1036  2.0834  2.0834  2.3474  1.7786  1.7786  0.9130
  0.9130  1.0892  1.0892  1.2216  1.2216  0.8586  0.8586  0.8546  0.8546  0.7931
  0.5864  0.5864  0.2751  0.2751  0.6478  0.6478  0.5168  0.5168  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.07499782
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.08101809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.41748397
  PAW double counting   =      7124.29376944    -7140.70895911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1011.02950261
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.69533051 eV

  energy without entropy =     -155.69533051  energy(sigma->0) =     -155.69533051


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




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


    POTLOK:  cpu time      0.8315: real time      0.8363
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     15.5915: real time     15.7116
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1389: real time      1.1458
    MIXING:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     17.6315: real time     17.7641

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.8496035E-01  (-0.2394708E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2938972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.418044     -0.936583 electrons x Angstroem
 Tr[quadrupol]      -963.436562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053318 eV
 added-field ion interaction          7.889971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13205E+00    rms(broyden)= 0.13205E+00
  rms(prec ) = 0.14170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5282
  7.5052  7.5052  3.1070  3.1070  2.3122  2.3122  2.0828  2.0828  1.6253  0.9130
  0.9130  1.2216  1.2216  1.1114  1.1114  0.9163  0.9163  0.9283  0.8089  0.7238
  0.7238  0.6800  0.6800  0.5910  0.5910  0.5095  0.5095  0.2751  0.2751  0.0895
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.52499985
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.24292450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.24738630
  PAW double counting   =      7221.66861218    -7238.12684724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1011.01949484
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.61037017 eV

  energy without entropy =     -155.61037017  energy(sigma->0) =     -155.61037017


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




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


    POTLOK:  cpu time      0.8282: real time      0.8328
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     15.5924: real time     15.7136
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1382: real time      1.1456
    MIXING:  cpu time      0.0707: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time     17.6354: real time     17.7691

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1091203E+00  (-0.1342064E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2910356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.411619     -0.922189 electrons x Angstroem
 Tr[quadrupol]      -963.395883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.051692 eV
 added-field ion interaction          7.768717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19538E+00    rms(broyden)= 0.19538E+00
  rms(prec ) = 0.20360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5812
  8.5984  8.5984  3.0949  3.0949  2.1063  2.1063  2.3628  2.3628  1.6358  0.9130
  0.9130  1.3332  1.3332  1.0875  1.0875  0.9288  0.9034  0.9034  0.8277  0.8277
  0.7402  0.7402  0.5881  0.5881  0.2751  0.2751  0.6103  0.6103  0.5182  0.5182
  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.40537169
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41550.89658549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.34642110
  PAW double counting   =      7129.43543656    -7145.85521434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1011.49281807
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.71949046 eV

  energy without entropy =     -155.71949046  energy(sigma->0) =     -155.71949046


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




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


    POTLOK:  cpu time      0.8309: real time      0.8362
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     15.9804: real time     16.1145
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1405: real time      1.1476
    MIXING:  cpu time      0.0714: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     18.0262: real time     18.1732

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2271942E-01  (-0.1851158E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2916001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.417434     -0.935216 electrons x Angstroem
 Tr[quadrupol]      -963.471702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053162 eV
 added-field ion interaction          7.878454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21304E+00    rms(broyden)= 0.21304E+00
  rms(prec ) = 0.22123E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
 10.0760 10.0760  3.0900  3.0900  2.1538  2.1538  2.3694  2.3694  0.9130  0.9130
  1.7050  1.4471  1.4471  1.0891  1.0891  0.8412  0.8412  0.9269  0.9269  0.9011
  0.2751  0.2751  0.5883  0.5883  0.7592  0.7592  0.6654  0.6654  0.5099  0.5099
  0.5490  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.51363828
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.09075244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.34447298
  PAW double counting   =      7117.51930846    -7133.93493634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1011.43183891
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.74220988 eV

  energy without entropy =     -155.74220988  energy(sigma->0) =     -155.74220988


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




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


    POTLOK:  cpu time      0.8277: real time      0.8326
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     15.8587: real time     15.9914
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1350: real time      1.1422
    MIXING:  cpu time      0.0751: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     17.9034: real time     18.0486

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1807378E-01  (-0.3903120E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2959231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.427871     -0.958599 electrons x Angstroem
 Tr[quadrupol]      -963.599754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055854 eV
 added-field ion interaction          8.075440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14972E+00    rms(broyden)= 0.14972E+00
  rms(prec ) = 0.16083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6777
 10.5563 10.5563  3.0881  3.0881  2.2041  2.2041  2.3931  2.1892  1.8172  1.6633
  1.6633  0.9130  0.9130  1.0818  1.0818  0.9867  0.9867  0.8550  0.8550  0.7377
  0.7377  0.8165  0.8165  0.2751  0.2751  0.5879  0.5879  0.7253  0.6240  0.6240
  0.5113  0.5113  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.70793232
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41550.60598812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.26838849
  PAW double counting   =      7138.57648249    -7155.00075688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1012.00809248
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.72413610 eV

  energy without entropy =     -155.72413610  energy(sigma->0) =     -155.72413610


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




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


    POTLOK:  cpu time      0.8287: real time      0.8336
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     15.3142: real time     15.4397
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1408: real time      1.1494
    MIXING:  cpu time      0.0783: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     17.3678: real time     17.5075

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4682638E-02  (-0.9439092E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2941169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.435822     -0.976414 electrons x Angstroem
 Tr[quadrupol]      -963.692040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057949 eV
 added-field ion interaction          8.225516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18008E+00    rms(broyden)= 0.18008E+00
  rms(prec ) = 0.18962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
 11.4619 11.4619  3.0872  3.0872  2.1843  2.1843  2.4237  2.4237  2.1954  2.1954
  0.9130  0.9130  1.4462  1.2907  1.2907  1.0814  1.0814  0.9602  0.8781  0.8781
  0.7753  0.7753  0.2751  0.2751  0.8151  0.5879  0.5879  0.6626  0.6626  0.6204
  0.6204  0.5119  0.5119  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.85591262
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.50621589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.30778851
  PAW double counting   =      7113.23615976    -7129.64956293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1011.31079890
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.72881874 eV

  energy without entropy =     -155.72881874  energy(sigma->0) =     -155.72881874


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




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


    POTLOK:  cpu time      0.8240: real time      0.8290
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     15.5951: real time     15.7149
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      1.1352: real time      1.1422
    MIXING:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     17.6449: real time     17.7773

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2735099E-01  (-0.7369019E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2957624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.454135     -1.017440 electrons x Angstroem
 Tr[quadrupol]      -963.911627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062921 eV
 added-field ion interaction          8.571134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16262E+00    rms(broyden)= 0.16262E+00
  rms(prec ) = 0.17289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8199
 12.8146 12.8146  3.0884  3.0884  2.8807  2.8807  2.1585  2.1585  2.3592  0.9130
  0.9130  1.5851  1.5851  1.3577  1.3577  1.0833  1.0833  0.9037  0.9037  0.2751
  0.2751  0.8720  0.8720  0.7829  0.7829  0.7516  0.7516  0.5881  0.5881  0.6784
  0.6154  0.6154  0.5111  0.5111  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.19655844
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.34827524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.27092722
  PAW double counting   =      7118.47813497    -7134.89227506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1010.74443616
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.70146775 eV

  energy without entropy =     -155.70146775  energy(sigma->0) =     -155.70146775


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




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


    POTLOK:  cpu time      0.8455: real time      0.8505
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.1452: real time     16.2680
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1387: real time      1.1457
    MIXING:  cpu time      0.0822: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time     18.2154: real time     18.3505

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1101740E-01  (-0.2057159E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2995839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.466618     -1.045407 electrons x Angstroem
 Tr[quadrupol]      -964.071659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066428 eV
 added-field ion interaction          8.806731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12936E+00    rms(broyden)= 0.12936E+00
  rms(prec ) = 0.14213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8277
 13.1193 13.1193  3.0889  3.0889  3.1264  3.1264  2.1561  2.1561  2.3488  0.9130
  0.9130  1.5626  1.5626  1.4142  1.4142  1.0838  1.0838  0.9917  0.9917  0.2751
  0.2751  0.7619  0.7619  0.8596  0.8596  0.8736  0.8468  0.5877  0.5877  0.6393
  0.6393  0.6288  0.6288  0.5119  0.5119  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.42864946
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.39145040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.21592068
  PAW double counting   =      7138.98749222    -7155.41532482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1010.85363556
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.69045034 eV

  energy without entropy =     -155.69045034  energy(sigma->0) =     -155.69045034


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




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


    POTLOK:  cpu time      0.8303: real time      0.8354
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     16.6756: real time     16.8077
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      1.1351: real time      1.1423
    MIXING:  cpu time      0.0879: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time     18.7343: real time     18.8793

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3522719E-01  (-0.1114028E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2998321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.484278     -1.084974 electrons x Angstroem
 Tr[quadrupol]      -964.275199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071552 eV
 added-field ion interaction          9.140053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11735E+00    rms(broyden)= 0.11735E+00
  rms(prec ) = 0.13073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8982
 13.7859 13.7859  4.3014  3.0897  3.0897  3.0528  2.1839  2.1839  2.1617  2.1617
  1.5906  1.5906  0.9130  0.9130  1.6841  1.0797  1.0797  1.0783  1.0783  0.2751
  0.2751  0.9056  0.9056  0.7762  0.7762  0.5880  0.5880  0.8510  0.7946  0.7946
  0.6972  0.6972  0.6319  0.6319  0.5115  0.5115  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.75684764
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.18932349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.18278166
  PAW double counting   =      7155.74344114    -7172.17957468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1010.30729351
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.65522315 eV

  energy without entropy =     -155.65522315  energy(sigma->0) =     -155.65522315


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




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


    POTLOK:  cpu time      0.8293: real time      0.8343
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     16.5438: real time     16.6716
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1383: real time      1.1453
    MIXING:  cpu time      0.0898: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     18.6086: real time     18.7492

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4841096E-01  (-0.1032732E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3000728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.513154     -1.149667 electrons x Angstroem
 Tr[quadrupol]      -964.604451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080339 eV
 added-field ion interaction          9.685040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12577E+00    rms(broyden)= 0.12577E+00
  rms(prec ) = 0.13770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9946
 15.0492 15.0492  4.5442  4.5442  3.0907  3.0907  2.1867  2.1867  2.3384  2.0371
  1.6605  1.6605  1.7922  0.9130  0.9130  1.0822  1.0822  1.1480  1.1480  0.2751
  0.2751  0.9323  0.9323  0.7749  0.7749  0.8988  0.8371  0.8371  0.5879  0.5879
  0.7854  0.6839  0.6839  0.6333  0.6333  0.5116  0.5116  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.29304716
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41554.61154045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14909078
  PAW double counting   =      7169.17682475    -7185.61511438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1009.33701813
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.60681219 eV

  energy without entropy =     -155.60681219  energy(sigma->0) =     -155.60681219


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




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


    POTLOK:  cpu time      0.8316: real time      0.8366
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     15.9875: real time     16.1162
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      1.1387: real time      1.1460
    MIXING:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     18.0593: real time     18.2008

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2564466E-01  (-0.4432705E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3033227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.544536     -1.219976 electrons x Angstroem
 Tr[quadrupol]      -964.964136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090466 eV
 added-field ion interaction         10.277334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17158E+00    rms(broyden)= 0.17158E+00
  rms(prec ) = 0.18078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0115
 15.5514 15.5514  4.9292  4.9292  3.0908  3.0908  2.1873  2.1873  2.3236  1.9778
  1.6940  1.6940  1.7951  0.9130  0.9130  1.0822  1.0822  1.2182  1.2182  0.9846
  0.9846  0.2751  0.2751  0.7728  0.7728  0.5879  0.5879  0.8263  0.8263  0.7975
  0.7975  0.7564  0.6954  0.6954  0.6292  0.6292  0.5116  0.5116  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.87521454
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41555.56697423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07363207
  PAW double counting   =      7215.58969732    -7232.04519254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1008.84544277
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.58116754 eV

  energy without entropy =     -155.58116754  energy(sigma->0) =     -155.58116754


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




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


    POTLOK:  cpu time      0.8328: real time      0.8377
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     17.3483: real time     17.4869
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1392: real time      1.1470
    MIXING:  cpu time      0.0954: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time     19.4215: real time     19.5739

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1278373E-01  (-0.1109494E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3040071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.568089     -1.272743 electrons x Angstroem
 Tr[quadrupol]      -965.228063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098461 eV
 added-field ion interaction         10.721854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19233E+00    rms(broyden)= 0.19233E+00
  rms(prec ) = 0.20070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0226
 15.8535 15.8535  5.9339  4.8153  3.0909  3.0909  2.1878  2.1878  2.2296  2.2296
  1.6995  1.6995  0.9130  0.9130  1.6746  1.0817  1.0817  1.2704  1.2704  0.9845
  0.9845  0.2751  0.2751  0.8718  0.8718  0.7653  0.7653  0.7877  0.7877  0.5879
  0.5879  0.8345  0.7184  0.6734  0.6734  0.6348  0.6348  0.5116  0.5116  0.0895
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.31173956
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.21646798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04412761
  PAW double counting   =      7230.34340826    -7246.80128971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1008.58779962
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.56838380 eV

  energy without entropy =     -155.56838380  energy(sigma->0) =     -155.56838380


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




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


    POTLOK:  cpu time      0.8335: real time      0.8376
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     16.2359: real time     16.3965
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1365: real time      1.1438
    MIXING:  cpu time      0.1033: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     18.3156: real time     18.4883

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.3292726E-01  (-0.3389857E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3025811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.592169     -1.326691 electrons x Angstroem
 Tr[quadrupol]      -965.489365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106984 eV
 added-field ion interaction         11.176323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17424E+00    rms(broyden)= 0.17424E+00
  rms(prec ) = 0.18284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0986
 17.4485 15.7002  7.2627  5.1601  3.0908  3.0908  2.1898  2.1898  2.2512  2.0047
  2.0047  1.6395  1.6395  0.9130  0.9130  1.6511  1.6511  1.0817  1.0817  1.0769
  1.0769  0.2751  0.2751  0.9143  0.9143  0.7774  0.7774  0.5879  0.5879  0.8563
  0.8563  0.8528  0.7849  0.7849  0.6865  0.6865  0.6335  0.6335  0.5116  0.5116
  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.75768541
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.35035668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.05122981
  PAW double counting   =      7222.36281645    -7238.81462832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1007.88010130
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.53545654 eV

  energy without entropy =     -155.53545654  energy(sigma->0) =     -155.53545654


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




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


    POTLOK:  cpu time      0.8320: real time      0.8368
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     15.8544: real time     15.9742
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1381: real time      1.1454
    MIXING:  cpu time      0.1041: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     17.9344: real time     18.0671

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4851880E-01  (-0.2353342E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2991371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.633728     -1.419799 electrons x Angstroem
 Tr[quadrupol]      -965.930909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122528 eV
 added-field ion interaction         11.960692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12011E+00    rms(broyden)= 0.12011E+00
  rms(prec ) = 0.13076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1449
 21.7739 10.9866 10.4252  5.1429  3.0908  3.0908  2.1906  2.1906  2.3290  1.9349
  1.9349  1.9363  1.9363  1.6442  1.6442  0.9130  0.9130  1.0821  1.0821  1.1085
  1.1085  0.2751  0.2751  0.9138  0.9138  0.8842  0.8842  0.7764  0.7764  0.8835
  0.5879  0.5879  0.7707  0.7707  0.6873  0.6873  0.6937  0.6335  0.6335  0.5116
  0.5116  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.52651027
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.00091080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.08921460
  PAW double counting   =      7192.04840468    -7208.48327810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1007.00477647
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.48693774 eV

  energy without entropy =     -155.48693774  energy(sigma->0) =     -155.48693774


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




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


    POTLOK:  cpu time      0.8327: real time      0.8373
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     17.0893: real time     17.2186
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1354: real time      1.1429
    MIXING:  cpu time      0.1092: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time     19.1727: real time     19.3148

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.3448443E-01  (-0.4813749E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2971311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.665179     -1.490262 electrons x Angstroem
 Tr[quadrupol]      -966.258029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134991 eV
 added-field ion interaction         12.554280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10904E+00    rms(broyden)= 0.10904E+00
  rms(prec ) = 0.11980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1753
 23.4783 10.9491 10.9491  5.1893  3.0908  3.0908  2.1910  2.1910  2.2986  2.2338
  2.2338  1.9220  1.9220  1.6352  1.6352  0.9130  0.9130  1.0821  1.0821  1.1246
  1.1246  0.2751  0.2751  0.9285  0.9285  0.8862  0.7786  0.7786  0.5879  0.5879
  0.7865  0.7865  0.7686  0.7686  0.7685  0.7685  0.6934  0.6934  0.6333  0.6333
  0.5116  0.5116  0.0895  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.10763526
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41560.22768217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10304588
  PAW double counting   =      7188.81272444    -7205.24387287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1006.34220193
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.45245332 eV

  energy without entropy =     -155.45245332  energy(sigma->0) =     -155.45245332


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




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


    POTLOK:  cpu time      0.8286: real time      0.8337
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     15.9724: real time     16.1213
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1351: real time      1.1441
    MIXING:  cpu time      0.1001: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     18.0428: real time     18.2065

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.3945587E-01  (-0.1120819E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2941124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.708666     -1.587690 electrons x Angstroem
 Tr[quadrupol]      -966.705482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153219 eV
 added-field ion interaction         13.375037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90841E-01    rms(broyden)= 0.90841E-01
  rms(prec ) = 0.10227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4675
 26.5183 11.3557 11.3557  5.1875  5.1875  4.6658  2.6262  1.9207  1.9207  2.3488
  2.3488  1.8110  1.8110  1.4485  0.5755  0.5755  1.1540  1.1540  1.1942  1.1942
  1.2134  0.0261  0.0679  0.2871  0.2871  0.9544  0.9544  0.7966  0.7966  0.5842
  0.5842  0.7961  0.7067  0.7067  0.6499  0.6499  0.6287  0.6287  0.5142  0.5142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91016481
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.75341016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.13343406
  PAW double counting   =      7175.84079632    -7192.26506223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1005.61681833
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41299744 eV

  energy without entropy =     -155.41299744  energy(sigma->0) =     -155.41299744


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




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


    POTLOK:  cpu time      1.0063: real time      1.0127
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time     16.6854: real time     16.8335
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1555: real time      1.1630
    MIXING:  cpu time      0.0988: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     18.9722: real time     19.1349

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4713297E-01  (-0.5652480E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2921950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.760659     -1.704176 electrons x Angstroem
 Tr[quadrupol]      -967.237824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176527 eV
 added-field ion interaction         14.356343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88817E-01    rms(broyden)= 0.88817E-01
  rms(prec ) = 0.99274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5067
 28.2431 11.8565 11.8565  5.0137  5.0137  4.5597  2.7083  2.7083  1.9007  1.9007
  2.3521  1.7871  1.7871  1.4342  1.4342  1.4476  0.5978  0.5978  1.1860  1.1860
  1.2410  1.0195  1.0195  0.0248  0.0717  0.2756  0.2756  0.7987  0.7987  0.6066
  0.6066  0.4515  0.7903  0.6664  0.6664  0.6703  0.6703  0.6639  0.6639  0.6522
  0.5707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.86816302
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.11598640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12720222
  PAW double counting   =      7181.74170299    -7198.16420512
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -1005.16063924
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36586448 eV

  energy without entropy =     -155.36586444  energy(sigma->0) =     -155.36586446


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




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


    POTLOK:  cpu time      0.8258: real time      0.8303
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     15.0403: real time     15.1530
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1543: real time      1.1611
    MIXING:  cpu time      0.0993: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     17.1274: real time     17.2520

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.2270953E-01  (-0.5786058E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2743414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.799027     -1.790134 electrons x Angstroem
 Tr[quadrupol]      -967.625500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194783 eV
 added-field ion interaction         15.080470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72751E-01    rms(broyden)= 0.72750E-01
  rms(prec ) = 0.75853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4202
 28.1173 11.9292 11.9292  4.4031  4.4031  4.5565  2.7232  2.7232  1.8466  1.8466
  2.3522  1.7534  1.7534  1.4569  1.4569  1.5692  0.6386  0.6386  1.2064  1.2064
  1.1279  1.0161  1.0161  0.0064  0.0350  0.0575  0.2501  0.2501  0.8122  0.8122
  0.6187  0.6187  0.4521  0.8064  0.6722  0.6722  0.6953  0.6953  0.5787  0.6502
  0.6502  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.57403286
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.91774163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.13768642
  PAW double counting   =      7175.86964295    -7192.28678924
  entropy T*S    EENTRO =        -0.00339627
  eigenvalues    EBANDS =     -1005.05448812
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34315495 eV

  energy without entropy =     -155.33975867  energy(sigma->0) =     -155.34145681


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




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


    POTLOK:  cpu time      0.8241: real time      0.8289
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     15.4629: real time     15.5884
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1539: real time      1.1634
    MIXING:  cpu time      0.1079: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time     17.5571: real time     17.6991

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5337715E-03  (-0.9226714E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2757363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.797073     -1.785757 electrons x Angstroem
 Tr[quadrupol]      -967.604286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193832 eV
 added-field ion interaction         15.043598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69109E-01    rms(broyden)= 0.69109E-01
  rms(prec ) = 0.71892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3632
 28.2395 11.8762 11.8762  4.2619  4.2619  4.5626  2.7312  2.7312  2.3557  1.8071
  1.8071  1.6809  1.6809  1.5345  1.5345  1.5239  0.7300  0.7300  1.2055  1.2055
  1.1127  1.0179  1.0179  0.0331  0.0178  0.2382  0.2382  0.0909  0.1197  0.8093
  0.8093  0.6231  0.6231  0.8225  0.4588  0.6709  0.6709  0.6911  0.6911  0.5751
  0.6462  0.6521  0.6521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.53811238
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.75656714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.13724665
  PAW double counting   =      7174.89235579    -7191.30914511
  entropy T*S    EENTRO =        -0.00340904
  eigenvalues    EBANDS =     -1005.18018033
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34368872 eV

  energy without entropy =     -155.34027968  energy(sigma->0) =     -155.34198420


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




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


    POTLOK:  cpu time      0.8262: real time      0.8312
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     17.6312: real time     17.7676
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1537: real time      1.1627
    MIXING:  cpu time      0.1097: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time     19.7284: real time     19.8802

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.6483040E-03  (-0.1013955E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.797885     -1.787576 electrons x Angstroem
 Tr[quadrupol]      -967.612182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194227 eV
 added-field ion interaction         15.058924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75537E-01    rms(broyden)= 0.75537E-01
  rms(prec ) = 0.79058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3199
 28.7768 11.9383 11.9383  4.5472  3.8972  3.8972  2.7458  2.7458  2.3808  1.7544
  1.7544  1.6987  1.6987  0.7444  0.7444  1.5534  1.5534  1.5093  1.2174  1.2174
  0.0973  0.2162  0.2162  0.0237  0.0642  1.0221  1.0221  1.1158  0.2729  0.2729
  0.6374  0.6374  0.8101  0.8101  0.8262  0.4531  0.6819  0.6819  0.6951  0.6951
  0.5742  0.6362  0.6508  0.6508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.55304305
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.75087904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.13556232
  PAW double counting   =      7176.06760267    -7192.48477872
  entropy T*S    EENTRO =        -0.00329381
  eigenvalues    EBANDS =     -1005.19949157
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34433702 eV

  energy without entropy =     -155.34104321  energy(sigma->0) =     -155.34269012


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




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


    POTLOK:  cpu time      0.8384: real time      0.8440
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.7245: real time     15.8544
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1547: real time      1.1616
    MIXING:  cpu time      0.1016: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time     17.8231: real time     17.9667

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3225966E-02  (-0.4692354E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2635340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.811537     -1.818162 electrons x Angstroem
 Tr[quadrupol]      -967.751859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200931 eV
 added-field ion interaction         15.316586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11237E+00    rms(broyden)= 0.11237E+00
  rms(prec ) = 0.12206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
 17.6190  9.0795  4.6922  2.7894  2.7894  1.5763  1.5763  1.3982  1.3982  2.1663
  2.1663  1.5515  1.5515  0.3895  1.4908  1.4908  1.5111  1.5111  1.1789  1.1789
  0.0045  0.0826  0.0826  0.2933  0.2933  0.7843  0.7843  0.9725  0.9725  0.7731
  0.7731  0.3488  0.5064  0.5064  0.6731  0.6731  0.7591  0.7591  0.6644  0.5586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.80400167
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.21468303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14192834
  PAW double counting   =      7174.33718202    -7190.75229123
  entropy T*S    EENTRO =        -0.00354234
  eigenvalues    EBANDS =     -1004.99805649
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34756299 eV

  energy without entropy =     -155.34402064  energy(sigma->0) =     -155.34579182


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




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


    POTLOK:  cpu time      0.8267: real time      0.8311
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     15.1791: real time     15.2948
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1591: real time      1.1662
    MIXING:  cpu time      0.0974: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     17.2698: real time     17.3977

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1885197E-02  (-0.4317421E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802482     -1.797874 electrons x Angstroem
 Tr[quadrupol]      -967.663993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196472 eV
 added-field ion interaction         15.145675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92027E-01    rms(broyden)= 0.92027E-01
  rms(prec ) = 0.96749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7243
 17.6104  9.1812  4.7147  2.8202  2.8202  1.5916  1.5916  1.3847  1.3847  2.1363
  2.1363  0.4882  1.5494  1.5494  1.4704  1.4704  1.4988  1.4988  1.2051  1.2051
  0.0258  0.0045  0.0648  0.1880  0.1880  0.9906  0.9906  0.8017  0.8017  0.3745
  0.3745  0.7633  0.7633  0.4910  0.4910  0.6704  0.6704  0.5604  0.6490  0.7626
  0.7626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.63755004
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.74940678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.11830574
  PAW double counting   =      7182.51378968    -7198.93219987
  entropy T*S    EENTRO =        -0.00310641
  eigenvalues    EBANDS =     -1005.26850826
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34567779 eV

  energy without entropy =     -155.34257138  energy(sigma->0) =     -155.34412459


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




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


    POTLOK:  cpu time      0.8275: real time      0.8324
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     15.1920: real time     15.3076
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1603
    MIXING:  cpu time      0.1040: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     17.2808: real time     17.4096

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1327981E-02  (-0.9546240E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2653332 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.807494     -1.809104 electrons x Angstroem
 Tr[quadrupol]      -967.716592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198934 eV
 added-field ion interaction         15.240276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11346E+00    rms(broyden)= 0.11346E+00
  rms(prec ) = 0.12217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7339
 17.6552  8.9019  5.1475  2.2676  2.2676  2.9702  2.9702  2.1541  2.1541  1.0548
  1.0548  1.5452  1.5452  0.2570  1.4122  1.4122  0.6777  0.6777  1.4243  1.4243
  1.2190  1.2190  0.0053  0.0460  0.0460  0.2867  0.2867  0.7329  0.7329  0.8277
  0.8277  0.9995  0.9995  0.5204  0.5204  0.6687  0.6687  0.5358  0.5358  0.6482
  0.7616  0.7616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.72968863
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.14841833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12526516
  PAW double counting   =      7180.05291161    -7196.46964467
  entropy T*S    EENTRO =        -0.00334880
  eigenvalues    EBANDS =     -1004.97135745
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34700577 eV

  energy without entropy =     -155.34365697  energy(sigma->0) =     -155.34533137


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




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


    POTLOK:  cpu time      0.8246: real time      0.8296
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     16.5355: real time     16.6644
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1616: real time      1.1690
    MIXING:  cpu time      0.1044: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     18.6343: real time     18.7763

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2415242E-03  (-0.6835554E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2648512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.807431     -1.808964 electrons x Angstroem
 Tr[quadrupol]      -967.716026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198903 eV
 added-field ion interaction         15.239094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11548E+00    rms(broyden)= 0.11548E+00
  rms(prec ) = 0.12460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7118
 17.9030  9.2628  4.9211  2.3809  2.3809  3.0226  3.0226  2.1682  2.1682  0.9917
  0.9917  1.3457  1.3457  1.4446  1.4446  0.3102  0.3102  1.4134  1.4134  1.3562
  1.3562  0.0039  0.0442  0.0442  0.5411  0.5411  1.0935  1.0935  0.3926  0.3926
  0.8263  0.8263  0.6930  0.6930  0.4163  0.4163  0.4803  0.6490  0.6490  0.7833
  0.7833  0.6454  0.6454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.72853728
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.17755056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12567141
  PAW double counting   =      7180.08333197    -7196.50002629
  entropy T*S    EENTRO =        -0.00333669
  eigenvalues    EBANDS =     -1004.94177248
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34724730 eV

  energy without entropy =     -155.34391060  energy(sigma->0) =     -155.34557895


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




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


    POTLOK:  cpu time      0.8317: real time      0.8365
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.0330: real time     15.1639
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1524: real time      1.1596
    MIXING:  cpu time      0.1091: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time     17.1301: real time     17.2737

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.5657255E-04  (-0.4220464E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2647684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.808006     -1.810251 electrons x Angstroem
 Tr[quadrupol]      -967.721859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199186 eV
 added-field ion interaction         15.249940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11563E+00    rms(broyden)= 0.11563E+00
  rms(prec ) = 0.12477E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7370
 17.4650 11.8449  4.8499  2.5069  2.5069  2.5979  2.5979  2.2471  2.2471  0.6366
  1.5683  1.5683  0.6431  0.6431  0.8341  0.8341  1.4770  1.4770  1.4568  1.4568
  1.2178  1.2178  0.0044  0.0193  0.0522  0.2006  0.2006  0.7611  0.7611  1.2245
  0.3153  0.7843  0.7843  0.8843  0.8843  0.4818  0.4818  0.6619  0.6619  0.6230
  0.6230  0.7767  0.6640  0.6823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.73910055
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.18654815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12668109
  PAW double counting   =      7179.33905125    -7195.75538363
  entropy T*S    EENTRO =        -0.00332032
  eigenvalues    EBANDS =     -1004.94478275
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34730387 eV

  energy without entropy =     -155.34398355  energy(sigma->0) =     -155.34564371


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




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


    POTLOK:  cpu time      0.8252: real time      0.8300
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     13.9377: real time     14.0623
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1626
    MIXING:  cpu time      0.1000: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time     16.0243: real time     16.1638

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1937584E-02  (-0.1430797E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2634107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805659     -1.804992 electrons x Angstroem
 Tr[quadrupol]      -967.696918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198030 eV
 added-field ion interaction         15.205635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12113E+00    rms(broyden)= 0.12113E+00
  rms(prec ) = 0.13149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5206
 11.2960  8.6213  3.1435  2.6870  2.4240  2.4240  2.2672  2.2672  2.3644  0.7799
  1.6185  1.1708  1.1708  0.7160  0.7160  1.3515  1.3515  0.1252  0.1252  1.2374
  1.2374  1.1331  1.1331  0.0709  0.0296  0.3091  0.3091  0.8951  0.8951  0.9107
  0.8623  0.4206  0.4206  0.7051  0.7051  0.5559  0.5559  0.5713  0.5713  0.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.69595100
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.08252369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12352338
  PAW double counting   =      7181.70270568    -7198.11999817
  entropy T*S    EENTRO =        -0.00325268
  eigenvalues    EBANDS =     -1005.00354506
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34924145 eV

  energy without entropy =     -155.34598877  energy(sigma->0) =     -155.34761511


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




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


    POTLOK:  cpu time      0.8250: real time      0.8308
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     15.5892: real time     15.7107
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1539: real time      1.1608
    MIXING:  cpu time      0.1009: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     17.6749: real time     17.8097

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3034212E-02  (-0.1407509E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2592276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815256     -1.826494 electrons x Angstroem
 Tr[quadrupol]      -967.791823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202776 eV
 added-field ion interaction         15.386775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10829E+00    rms(broyden)= 0.10829E+00
  rms(prec ) = 0.12326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5248
 10.7748  8.7247  4.1626  2.7262  2.7262  2.7054  2.3218  2.3218  2.2859  0.7996
  1.9140  1.7288  1.2196  1.2196  1.2913  1.2913  1.1704  1.1704  0.1416  0.1237
  0.0816  0.4829  0.4829  0.0282  0.2312  0.2312  0.1419  1.0537  0.9356  0.9356
  0.9286  0.8197  0.5270  0.5270  0.4777  0.4777  0.6434  0.6434  0.6842  0.6842
  0.6788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.87234451
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.51374942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.15031051
  PAW double counting   =      7170.55211421    -7186.96408897
  entropy T*S    EENTRO =        -0.00437348
  eigenvalues    EBANDS =     -1004.78273111
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35227566 eV

  energy without entropy =     -155.34790219  energy(sigma->0) =     -155.35008892


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




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


    POTLOK:  cpu time      0.8306: real time      0.8353
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     15.8540: real time     15.9725
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1536: real time      1.1607
    MIXING:  cpu time      0.0996: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     17.9423: real time     18.0731

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5137867E-03  (-0.4206866E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2592067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815421     -1.826864 electrons x Angstroem
 Tr[quadrupol]      -967.793276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202859 eV
 added-field ion interaction         15.389890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10961E+00    rms(broyden)= 0.10961E+00
  rms(prec ) = 0.12453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5314
 11.7268  8.6750  4.1352  2.7182  2.7182  2.7177  2.4422  2.4422  2.1938  0.8222
  1.9731  1.7365  1.2152  1.2152  1.2853  1.2853  0.3758  0.3758  1.1901  1.1901
  0.0948  0.0948  0.0058  0.0409  0.4781  0.4781  1.0689  0.9471  0.9471  0.9291
  0.3657  0.3657  0.3287  0.8040  0.8040  0.6390  0.6390  0.6827  0.6827  0.4970
  0.4970  0.4925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.87537765
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.53155398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.15075574
  PAW double counting   =      7170.23158587    -7186.64333618
  entropy T*S    EENTRO =        -0.00424779
  eigenvalues    EBANDS =     -1004.76926885
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35278945 eV

  energy without entropy =     -155.34854167  energy(sigma->0) =     -155.35066556


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




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


    POTLOK:  cpu time      0.8259: real time      0.8308
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     15.7354: real time     15.8536
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1565: real time      1.1638
    MIXING:  cpu time      0.1061: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time     17.8317: real time     17.9629

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2185003E-02  (-0.2185362E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2591736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816525     -1.829337 electrons x Angstroem
 Tr[quadrupol]      -967.804566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203408 eV
 added-field ion interaction         15.410723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10807E+00    rms(broyden)= 0.10807E+00
  rms(prec ) = 0.12325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5088
 11.3407  9.2191  4.2421  2.6794  2.6794  2.6519  2.4629  2.4629  2.2369  0.8159
  1.8395  1.8395  1.2193  1.2193  0.4878  0.4878  1.2822  1.2822  1.1584  1.1584
  0.1234  0.0602  0.4759  0.4759  0.0639  0.0639  0.0511  0.9570  0.9570  1.0522
  0.3224  0.3224  0.8985  0.7972  0.7972  0.7105  0.7105  0.6320  0.6320  0.5174
  0.5174  0.4875  0.4875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.89566090
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.53415893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14980295
  PAW double counting   =      7170.43967607    -7186.85129309
  entropy T*S    EENTRO =        -0.00435928
  eigenvalues    EBANDS =     -1004.78820117
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35497445 eV

  energy without entropy =     -155.35061518  energy(sigma->0) =     -155.35279482


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.8254: real time      0.8303
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     15.3086: real time     15.4236
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1620: real time      1.1695
    MIXING:  cpu time      0.1089: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time     17.4140: real time     17.5420

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.6081067E-02  (-0.9857361E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2596288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.814366     -1.824499 electrons x Angstroem
 Tr[quadrupol]      -967.783973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202334 eV
 added-field ion interaction         15.369971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10760E+00    rms(broyden)= 0.10760E+00
  rms(prec ) = 0.12218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5012
 10.9288  9.7855  4.3370  2.6533  2.6291  2.6291  2.5060  2.5060  2.2319  0.8096
  1.8414  1.8414  1.2825  1.2825  0.4472  1.2908  1.2908  0.5362  0.5362  0.1566
  0.1566  1.1662  1.1662  0.0020  0.0498  0.2220  0.2220  0.5041  0.5041  0.9585
  0.9585  1.0548  0.4165  0.4165  0.8183  0.7897  0.7897  0.7518  0.7518  0.6297
  0.6297  0.5281  0.5281  0.5161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.85598385
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.53898195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.15059551
  PAW double counting   =      7170.25833215    -7186.67020033
  entropy T*S    EENTRO =        -0.00439538
  eigenvalues    EBANDS =     -1004.73812533
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34889339 eV

  energy without entropy =     -155.34449800  energy(sigma->0) =     -155.34669570


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.8255: real time      0.8303
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     14.7740: real time     14.8893
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1588
    MIXING:  cpu time      0.1024: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     16.8584: real time     16.9881

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4929572E-02  (-0.1064458E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2615861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.814908     -1.825713 electrons x Angstroem
 Tr[quadrupol]      -967.792572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202603 eV
 added-field ion interaction         15.380198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95646E-01    rms(broyden)= 0.95646E-01
  rms(prec ) = 0.10885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4714
 11.8724  4.3570  4.3570  1.4059  2.6516  2.6516  2.5356  2.5356  0.7817  2.1960
  2.1960  1.7255  1.4773  1.4773  1.2378  1.2378  0.0499  0.1261  0.1261  0.0402
  0.5457  0.5457  1.1172  1.1172  0.1737  0.9686  0.9686  0.8424  0.8424  0.9385
  0.3926  0.3926  0.4678  0.4678  0.6725  0.6725  0.5584  0.7499  0.6911  0.6911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.86594118
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.54098879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.14873919
  PAW double counting   =      7170.40583289    -7186.81798826
  entropy T*S    EENTRO =        -0.00497743
  eigenvalues    EBANDS =     -1004.73842069
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34396382 eV

  energy without entropy =     -155.33898639  energy(sigma->0) =     -155.34147510


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.8239: real time      0.8303
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     14.7593: real time     14.8839
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1667: real time      1.1743
    MIXING:  cpu time      0.0957: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time     16.8534: real time     16.9927

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4470951E-01  (-0.6630690E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2557908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883819     -1.980101 electrons x Angstroem
 Tr[quadrupol]      -968.534159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238317 eV
 added-field ion interaction         16.680792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14600E+00    rms(broyden)= 0.14600E+00
  rms(prec ) = 0.16393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4537
 12.0407  4.3278  4.3278  1.4070  2.6842  2.6842  2.6950  2.4265  0.7948  2.3311
  2.2145  1.7191  1.2607  1.2607  1.3822  1.3822  0.7969  0.7969  1.1288  1.1288
  0.0603  0.0603  0.0208  0.1152  0.3468  0.3468  0.2291  0.2291  0.8321  0.8321
  0.9166  0.9166  0.9349  0.4615  0.4615  0.6701  0.6701  0.5512  0.7726  0.6910
  0.6910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13082094
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41565.05174124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12173640
  PAW double counting   =      7174.42486268    -7190.83619147
  entropy T*S    EENTRO =        -0.00770280
  eigenvalues    EBANDS =     -1005.50835591
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.38867333 eV

  energy without entropy =     -155.38097053  energy(sigma->0) =     -155.38482193


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.8234: real time      0.8282
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     15.6204: real time     15.7388
       DOS:  cpu time      0.0004: real time      0.0008
    CHARGE:  cpu time      1.2114: real time      1.2191
    MIXING:  cpu time      0.1275: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time     17.7893: real time     17.9211

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.7351212E-02  (-0.2371140E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2497779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887200     -1.987676 electrons x Angstroem
 Tr[quadrupol]      -968.562453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240144 eV
 added-field ion interaction         16.744606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17708E+00    rms(broyden)= 0.17708E+00
  rms(prec ) = 0.20053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4221
 11.8838  4.1940  4.1940  1.4400  2.8170  2.8170  2.6887  2.3735  2.2713  2.2713
  0.7666  1.6951  1.1955  1.1955  1.3705  1.3705  1.1790  1.1790  0.5134  0.5134
  0.0481  0.1274  0.1274  0.7180  0.7180  0.0613  0.0613  0.8657  0.8657  0.3063
  0.3063  0.9244  0.9244  0.4817  0.4817  0.6340  0.6340  0.8407  0.5499  0.6844
  0.6844  0.7538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19280849
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.88825372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.12205640
  PAW double counting   =      7173.95403577    -7190.36496896
  entropy T*S    EENTRO =        -0.00847037
  eigenvalues    EBANDS =     -1005.74113024
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.39602454 eV

  energy without entropy =     -155.38755417  energy(sigma->0) =     -155.39178935


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      1.1015: real time      1.1078
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     14.6368: real time     14.7514
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1675: real time      1.1760
    MIXING:  cpu time      0.1037: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     17.0126: real time     17.1427

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1705545E-01  (-0.1553963E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2612090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883423     -1.979214 electrons x Angstroem
 Tr[quadrupol]      -968.518992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238104 eV
 added-field ion interaction         16.673317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12797E+00    rms(broyden)= 0.12797E+00
  rms(prec ) = 0.14137E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
 11.8539  4.6252  4.6252  1.4943  2.8226  2.8226  2.6894  2.4360  2.2203  2.2203
  0.7767  1.7068  0.9205  0.9205  1.1932  1.1932  1.3305  1.3305  1.0974  1.0974
  1.1908  1.1908  0.0527  0.0875  0.0875  0.0460  0.9492  0.9492  0.7612  0.7612
  0.1488  0.2018  0.3407  0.3407  0.4712  0.4712  0.5065  0.7256  0.7256  0.6674
  0.6674  0.8074  0.7470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12355990
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.48730653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.11864217
  PAW double counting   =      7173.71212515    -7190.12286738
  entropy T*S    EENTRO =        -0.00648158
  eigenvalues    EBANDS =     -1006.05453891
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.37896909 eV

  energy without entropy =     -155.37248751  energy(sigma->0) =     -155.37572830


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8309
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.7122: real time     15.8356
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1621: real time      1.1697
    MIXING:  cpu time      0.1099: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time     17.8185: real time     17.9550

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.9511651E-02  (-0.6899544E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2483876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875253     -1.960910 electrons x Angstroem
 Tr[quadrupol]      -968.430306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233720 eV
 added-field ion interaction         16.519125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16384E+00    rms(broyden)= 0.16384E+00
  rms(prec ) = 0.19084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4631
 11.8658  4.8676  4.8676  1.6201  2.9070  2.9070  2.6881  2.4329  2.2370  2.2370
  0.7835  1.8560  1.2737  1.2737  0.9666  0.9666  1.2696  1.2696  1.3069  1.3069
  1.2518  1.2518  0.0479  0.1242  0.1242  0.0494  0.0494  0.3555  0.3555  0.2872
  0.3782  0.3782  0.7524  0.7524  0.9398  0.9398  0.7186  0.7186  0.6673  0.6673
  0.8242  0.7611  0.4993  0.5786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.97375081
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41564.32156720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.11741502
  PAW double counting   =      7175.60579503    -7192.01513080
  entropy T*S    EENTRO =        -0.00964110
  eigenvalues    EBANDS =     -1006.07700057
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.38848074 eV

  energy without entropy =     -155.37883963  energy(sigma->0) =     -155.38366019


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.8275: real time      0.8329
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     16.1265: real time     16.2480
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1679: real time      1.1758
    MIXING:  cpu time      0.1033: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     18.2317: real time     18.3670

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.3049606E-01  (-0.1598169E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2614704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.851539     -1.907783 electrons x Angstroem
 Tr[quadrupol]      -968.173491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221227 eV
 added-field ion interaction         16.071570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96014E-01    rms(broyden)= 0.96014E-01
  rms(prec ) = 0.11174E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4042
  6.8426  4.6968  4.6968  1.7616  2.6758  2.5811  2.5811  0.7700  2.3410  2.2616
  2.2616  1.7228  1.7228  0.2422  1.4840  1.4840  1.0785  1.0785  1.3389  1.1824
  1.1824  0.8260  0.8260  0.9791  0.9791  0.0020  0.0252  0.3013  0.3013  0.1872
  0.3317  0.3317  0.5647  0.5647  0.7512  0.7512  0.7576  0.6873  0.5681  0.4463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53868856
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41563.39620491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.11367568
  PAW double counting   =      7175.46774640    -7191.87776392
  entropy T*S    EENTRO =        -0.00696751
  eigenvalues    EBANDS =     -1006.53505706
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35798468 eV

  energy without entropy =     -155.35101717  energy(sigma->0) =     -155.35450093


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.8286: real time      0.8337
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     15.5928: real time     15.7096
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1603
    MIXING:  cpu time      0.1026: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     17.6903: real time     17.8203

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2915223E-01  (-0.1166630E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2834818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.767154     -1.718726 electrons x Angstroem
 Tr[quadrupol]      -967.308962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179554 eV
 added-field ion interaction         14.478910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63937E-01    rms(broyden)= 0.63936E-01
  rms(prec ) = 0.67678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4171
  6.3876  6.3876  4.7747  1.7705  2.6770  2.5190  2.5190  2.3142  2.2534  2.2534
  0.7936  1.6893  1.6893  1.7875  1.2160  1.2160  0.2573  1.1249  1.1249  1.1535
  1.0982  1.0982  0.0034  0.0225  0.9726  0.9726  0.5138  0.5138  0.2998  0.2998
  0.1958  0.8033  0.8033  0.3092  0.7027  0.7027  0.7479  0.4578  0.4578  0.6086
  0.6086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.98770253
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.37724395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.11373931
  PAW double counting   =      7170.29630251    -7186.71105346
  entropy T*S    EENTRO =        -0.00273920
  eigenvalues    EBANDS =     -1006.97343828
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32883245 eV

  energy without entropy =     -155.32609325  energy(sigma->0) =     -155.32746285


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.8264: real time      0.8312
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     15.7102: real time     15.8516
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1461: real time      1.1532
    MIXING:  cpu time      0.1001: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     17.8018: real time     17.9559

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3037802E-01  (-0.8073365E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2926636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.774194     -1.734498 electrons x Angstroem
 Tr[quadrupol]      -967.417779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182864 eV
 added-field ion interaction         14.611781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81529E-01    rms(broyden)= 0.81529E-01
  rms(prec ) = 0.92895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4139
  6.6063  6.6063  4.7848  1.5755  2.6757  2.5202  2.5202  0.8049  2.3471  2.2334
  2.2334  1.8322  1.6813  1.6813  1.2232  1.2232  0.2544  1.0716  1.0716  0.5887
  0.5887  1.1094  1.1094  1.1346  1.1346  0.0034  0.0225  0.2959  0.2959  0.1864
  1.0429  0.3090  0.4487  0.4487  0.6070  0.6070  0.8471  0.8471  0.6165  0.7238
  0.7238  0.7453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.11726269
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.27813758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10687201
  PAW double counting   =      7162.83684835    -7179.25305474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1007.22689928
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35921047 eV

  energy without entropy =     -155.35921047  energy(sigma->0) =     -155.35921047


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.8281: real time      0.8329
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     16.5255: real time     16.6646
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.1422: real time      1.1513
    MIXING:  cpu time      0.1055: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time     18.6080: real time     18.7618

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.7197201E-02  (-0.1451358E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2928511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.773737     -1.733476 electrons x Angstroem
 Tr[quadrupol]      -967.427608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182649 eV
 added-field ion interaction         14.603171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83286E-01    rms(broyden)= 0.83286E-01
  rms(prec ) = 0.94795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3797
  6.3946  6.3946  4.7327  1.6276  2.6459  2.4997  2.4997  2.3382  2.2377  2.2377
  0.8016  1.8386  1.6817  1.6817  1.2503  1.2503  0.2649  1.0561  1.0561  0.6858
  0.6858  1.1927  1.1927  1.1125  1.1125  0.0068  0.0180  0.1116  0.3075  0.3075
  0.9777  0.8141  0.8141  0.2128  0.3216  0.6006  0.6006  0.4563  0.4989  0.7522
  0.6836  0.6836  0.6865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.10886858
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.45544608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10711254
  PAW double counting   =      7160.95568726    -7177.37226931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1007.04825875
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36640767 eV

  energy without entropy =     -155.36640767  energy(sigma->0) =     -155.36640767


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.8265: real time      0.8325
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     16.1241: real time     16.2510
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1565: real time      1.1641
    MIXING:  cpu time      0.1094: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time     18.2233: real time     18.3645

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1889948E-01  (-0.1320584E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2921517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.784736     -1.758116 electrons x Angstroem
 Tr[quadrupol]      -967.518263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187878 eV
 added-field ion interaction         14.810744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80811E-01    rms(broyden)= 0.80811E-01
  rms(prec ) = 0.91933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4556
  8.1892  8.1892  4.2382  1.3295  1.3295  2.6305  2.6305  2.6302  0.8072  2.3418
  2.2408  2.2408  1.8416  1.6894  1.6894  1.0770  1.0770  1.4913  0.2792  1.1408
  1.1408  1.0306  1.0306  0.7895  0.7895  0.0037  0.0204  0.3174  0.3174  0.2020
  0.2115  1.0480  0.2783  0.9529  0.8947  0.8947  0.6187  0.6187  0.4356  0.4945
  0.7715  0.7045  0.7045  0.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.31121239
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.50356395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10297836
  PAW double counting   =      7163.85913861    -7180.27329917
  entropy T*S    EENTRO =        -0.00001061
  eigenvalues    EBANDS =     -1007.18186190
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34750819 eV

  energy without entropy =     -155.34749758  energy(sigma->0) =     -155.34750289


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.8264: real time      0.8311
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     16.4000: real time     16.5243
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1833: real time      1.1921
    MIXING:  cpu time      0.1038: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     18.5207: real time     18.6597

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5845975E-01  (-0.1885421E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2257139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.831759     -1.863467 electrons x Angstroem
 Tr[quadrupol]      -967.908042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211069 eV
 added-field ion interaction         15.698243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28869E+00    rms(broyden)= 0.28869E+00
  rms(prec ) = 0.33543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3335
  5.5915  5.5915  2.3917  2.3917  2.6971  2.6971  1.3162  1.3162  2.3683  2.3683
  2.3951  2.3424  0.8115  1.7013  1.7013  1.3492  1.3492  0.3359  0.9869  0.9869
  1.0782  1.0782  0.6598  0.6598  0.4838  0.4838  0.0058  0.0184  0.1924  0.1924
  0.1967  0.7754  0.7754  0.4507  0.4507  0.4030  0.5806  0.7305  0.7305  0.7036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.17552061
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.22434441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.09879476
  PAW double counting   =      7172.98653472    -7189.39283883
  entropy T*S    EENTRO =        -0.00798516
  eigenvalues    EBANDS =     -1008.37954771
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.40596795 eV

  energy without entropy =     -155.39798278  energy(sigma->0) =     -155.40197536


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.8262: real time      0.8320
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     14.6178: real time     14.7409
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1832: real time      1.1911
    MIXING:  cpu time      0.0956: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     16.7295: real time     16.8670

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1031896E-01  (-0.1138602E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2327885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.819371     -1.835713 electrons x Angstroem
 Tr[quadrupol]      -967.767620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204829 eV
 added-field ion interaction         15.464436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25286E+00    rms(broyden)= 0.25286E+00
  rms(prec ) = 0.29322E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3301
  5.6927  5.6927  1.7458  1.7458  2.6892  2.6892  2.2701  2.2701  2.3554  2.3554
  2.3971  2.3415  0.7940  1.7078  1.7078  1.3223  1.3223  0.3447  0.9823  0.9823
  1.1248  1.1248  0.5093  0.5093  0.6461  0.6461  0.7971  0.7971  0.0055  0.0165
  0.1994  0.1994  0.7514  0.6404  0.6404  0.6199  0.2288  0.4803  0.4803  0.3534
  0.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.94795333
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.20921463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10177077
  PAW double counting   =      7171.55476483    -7187.96093919
  entropy T*S    EENTRO =        -0.00821986
  eigenvalues    EBANDS =     -1008.15966231
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.39564899 eV

  energy without entropy =     -155.38742912  energy(sigma->0) =     -155.39153905


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.8258: real time      0.8306
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     15.7183: real time     15.8538
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1840: real time      1.1934
    MIXING:  cpu time      0.1040: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     17.8394: real time     17.9900

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.5007554E-02  (-0.1542779E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2388435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805061     -1.803652 electrons x Angstroem
 Tr[quadrupol]      -967.588664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197736 eV
 added-field ion interaction         15.194350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22255E+00    rms(broyden)= 0.22255E+00
  rms(prec ) = 0.25747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3248
  5.7734  5.7734  2.0653  2.0653  2.7290  2.7290  2.1289  2.1289  2.3578  2.3578
  2.4040  2.2803  0.6437  0.6437  1.7086  1.7086  1.3123  1.3123  0.2034  0.9786
  0.9786  1.1084  1.1084  0.5412  0.5412  0.6398  0.6398  0.0051  0.0208  0.1981
  0.1981  0.2055  0.8033  0.8033  0.3949  0.3949  0.7584  0.6027  0.6027  0.6441
  0.5738  0.5738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.68495946
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41560.74486069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10170348
  PAW double counting   =      7172.66768679    -7189.07444832
  entropy T*S    EENTRO =        -0.00765645
  eigenvalues    EBANDS =     -1008.35592379
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.39064143 eV

  energy without entropy =     -155.38298498  energy(sigma->0) =     -155.38681321


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.8239: real time      0.8297
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     15.1676: real time     15.2955
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1889: real time      1.1965
    MIXING:  cpu time      0.1039: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     17.2928: real time     17.4348

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2330638E-01  (-0.2749376E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2183559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.814493     -1.824785 electrons x Angstroem
 Tr[quadrupol]      -967.697666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202397 eV
 added-field ion interaction         15.372375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32064E+00    rms(broyden)= 0.32064E+00
  rms(prec ) = 0.37833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3019
  6.0127  6.0127  1.9668  1.9668  2.7036  2.7036  2.0585  2.0585  2.4799  2.3110
  2.3110  2.3038  1.6665  1.6665  0.5582  0.4808  0.4808  1.3191  1.3191  0.6403
  0.6403  1.0194  1.0194  1.0184  1.0184  0.0023  0.0144  0.1676  0.1676  0.5849
  0.5849  0.2787  0.2787  0.8369  0.7537  0.7537  0.6645  0.6645  0.3990  0.3990
  0.6136  0.5056  0.5763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.85832457
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.11058562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10143112
  PAW double counting   =      7171.76128116    -7188.16730725
  entropy T*S    EENTRO =        -0.00836019
  eigenvalues    EBANDS =     -1008.18662970
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41394782 eV

  energy without entropy =     -155.40558763  energy(sigma->0) =     -155.40976772


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.8259: real time      0.8306
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     14.5235: real time     14.6473
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1865: real time      1.1939
    MIXING:  cpu time      0.1094: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time     16.6546: real time     16.7911

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.7609975E-02  (-0.1778417E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2141960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816691     -1.829708 electrons x Angstroem
 Tr[quadrupol]      -967.723995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203491 eV
 added-field ion interaction         15.413851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33636E+00    rms(broyden)= 0.33636E+00
  rms(prec ) = 0.40049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3262
  6.2035  6.2035  2.1214  2.1214  2.7184  2.7184  2.6050  2.4270  2.0451  2.0451
  2.2284  2.2284  1.1010  1.6575  1.6575  0.5591  0.5591  0.8631  0.8631  1.1691
  1.1691  1.0707  1.0707  1.0603  1.0603  0.5980  0.5980  0.0022  0.0164  0.1689
  0.1689  0.2400  0.2400  0.8129  0.8129  0.6710  0.6710  0.8089  0.3958  0.3958
  0.5436  0.5436  0.6160  0.5242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.89870610
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.44194657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10242070
  PAW double counting   =      7171.63969309    -7188.04586464
  entropy T*S    EENTRO =        -0.00874419
  eigenvalues    EBANDS =     -1007.90372036
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.42155779 eV

  energy without entropy =     -155.41281360  energy(sigma->0) =     -155.41718570


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.8261: real time      0.8308
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     15.5934: real time     15.7096
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1864: real time      1.1938
    MIXING:  cpu time      0.0994: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     17.7137: real time     17.8428

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.6060336E-01  (-0.2119718E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2587506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.810193     -1.815150 electrons x Angstroem
 Tr[quadrupol]      -967.696140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200265 eV
 added-field ion interaction         15.291209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12872E+00    rms(broyden)= 0.12871E+00
  rms(prec ) = 0.14317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2652
  6.1403  1.8717  3.1048  3.1048  2.4853  2.4853  1.3759  1.3759  2.5083  2.2650
  2.2650  1.8953  1.8329  0.5744  0.5744  1.3991  1.3991  0.7865  0.7865  1.2556
  1.0856  1.0856  1.0808  0.9289  0.9289  0.2100  0.2100  0.0040  0.0290  0.8620
  0.6496  0.6496  0.6716  0.6716  0.3745  0.3745  0.2287  0.2287  0.3421  0.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.77928993
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.98198757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10467653
  PAW double counting   =      7173.38204078    -7189.79196003
  entropy T*S    EENTRO =        -0.00241810
  eigenvalues    EBANDS =     -1007.18849407
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36095444 eV

  energy without entropy =     -155.35853634  energy(sigma->0) =     -155.35974539


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.8256: real time      0.8311
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     14.4871: real time     14.6061
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1638: real time      1.1734
    MIXING:  cpu time      0.1003: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     16.5851: real time     16.7205

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.5248159E-02  (-0.6460307E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2593649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816160     -1.828519 electrons x Angstroem
 Tr[quadrupol]      -967.776230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203226 eV
 added-field ion interaction         15.403832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12495E+00    rms(broyden)= 0.12495E+00
  rms(prec ) = 0.13924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2464
  6.1612  2.8176  2.8176  2.9340  2.9340  1.4585  2.4816  2.2659  2.2659  1.2682
  1.2682  1.8354  1.8354  0.9666  0.9666  0.5393  1.2230  1.2230  1.3709  1.2635
  1.2635  0.6683  0.6683  1.0875  0.8431  0.8431  0.0044  0.0234  0.1961  0.1961
  0.5678  0.5678  0.7815  0.6612  0.6612  0.4373  0.4373  0.4873  0.2541  0.2541
  0.3050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.88895198
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41562.52069716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10420073
  PAW double counting   =      7174.19278307    -7190.60355484
  entropy T*S    EENTRO =        -0.00259543
  eigenvalues    EBANDS =     -1006.75269271
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35570628 eV

  energy without entropy =     -155.35311085  energy(sigma->0) =     -155.35440856


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.8251: real time      0.8308
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     13.6713: real time     13.7795
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1694: real time      1.1762
    MIXING:  cpu time      0.0998: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time     15.7715: real time     15.8929

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2755575E-02  (-0.9358455E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2593743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.813679     -1.822961 electrons x Angstroem
 Tr[quadrupol]      -967.741875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201993 eV
 added-field ion interaction         15.357011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12563E+00    rms(broyden)= 0.12563E+00
  rms(prec ) = 0.13991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2718
  6.0733  2.0802  2.0802  2.7570  2.7570  2.9136  2.9136  1.1441  1.1441  2.4814
  2.2581  2.2581  0.6966  1.8569  1.8569  0.5399  0.8441  0.8441  1.4595  1.2377
  1.2377  1.3259  1.0966  1.0966  0.8118  0.8118  0.7836  0.6753  0.6753  0.7061
  0.7061  0.0031  0.0382  0.1166  0.1166  0.3683  0.3683  0.6499  0.5954  0.3820
  0.3820  0.2737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.84336431
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41562.22356680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10273266
  PAW double counting   =      7174.36178503    -7190.77244918
  entropy T*S    EENTRO =        -0.00253942
  eigenvalues    EBANDS =     -1007.00568654
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35846185 eV

  energy without entropy =     -155.35592243  energy(sigma->0) =     -155.35719214


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.8272: real time      0.8319
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     14.6390: real time     14.7523
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1643: real time      1.1716
    MIXING:  cpu time      0.1053: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     16.7426: real time     16.8685

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.5995083E-02  (-0.2200989E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2601961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.807117     -1.808260 electrons x Angstroem
 Tr[quadrupol]      -967.647343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198748 eV
 added-field ion interaction         15.233166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12567E+00    rms(broyden)= 0.12567E+00
  rms(prec ) = 0.13931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3136
  6.1452  3.0159  3.0159  2.9144  2.9144  2.6148  2.6148  2.5380  2.2673  2.1563
  1.1181  1.1181  0.6227  0.6227  1.8261  1.8261  1.0494  1.0494  1.5558  1.2486
  1.2486  1.3956  0.9605  0.9605  1.0359  1.0359  0.8149  0.8149  0.0034  0.0313
  0.1568  0.1568  0.6204  0.6204  0.2503  0.3798  0.3798  0.3575  0.3575  0.7221
  0.7221  0.7134  0.5130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.72276452
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41560.81834777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.09133132
  PAW double counting   =      7173.54485157    -7189.95512963
  entropy T*S    EENTRO =        -0.00248363
  eigenvalues    EBANDS =     -1008.27335122
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35246677 eV

  energy without entropy =     -155.34998313  energy(sigma->0) =     -155.35122495


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.8236: real time      0.8282
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     15.0459: real time     15.1602
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2827: real time      1.2911
    MIXING:  cpu time      0.1143: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     17.2749: real time     17.4030

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3607512E-02  (-0.3288324E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2602216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.812238     -1.819733 electrons x Angstroem
 Tr[quadrupol]      -967.651661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201278 eV
 added-field ion interaction         15.329821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12335E+00    rms(broyden)= 0.12335E+00
  rms(prec ) = 0.13710E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3264
  6.4905  2.4028  2.4028  2.3640  2.3640  2.8333  2.8333  2.4787  2.4787  2.5266
  2.2587  2.1722  0.7090  1.8211  1.8211  0.5803  1.6504  0.9536  0.9536  1.2302
  1.2302  1.2891  0.9654  0.9654  1.1004  1.0340  0.7875  0.7875  0.8554  0.8554
  0.0032  0.0332  0.1193  0.1193  0.7430  0.6232  0.6232  0.5260  0.5260  0.4252
  0.4252  0.3371  0.3371  0.3240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.81688908
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41558.83860322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07622437
  PAW double counting   =      7172.58215516    -7188.99104680
  entropy T*S    EENTRO =        -0.00262563
  eigenvalues    EBANDS =     -1010.33696532
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35607428 eV

  energy without entropy =     -155.35344865  energy(sigma->0) =     -155.35476147


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.0014: real time      1.0066
    SETDIJ:  cpu time      0.0208: real time      0.0208
     EDDAV:  cpu time     16.2618: real time     16.5047
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1823: real time      1.1900
    MIXING:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     18.5702: real time     18.8270

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6773922E-03  (-0.8982719E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2603036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805699     -1.805082 electrons x Angstroem
 Tr[quadrupol]      -967.526921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198050 eV
 added-field ion interaction         15.206397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12023E+00    rms(broyden)= 0.12023E+00
  rms(prec ) = 0.13423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2340
  4.0370  2.9911  2.9911  2.2081  2.2081  1.2041  1.2041  2.4145  2.4145  2.3779
  1.9222  1.9222  0.6160  0.6160  1.9118  1.9118  1.1109  1.1109  1.5033  1.3166
  1.3166  0.6999  0.6999  0.7730  0.7730  0.9333  0.9333  0.9913  0.0347  0.0050
  0.1131  0.1131  0.3723  0.3723  0.2823  0.4091  0.6326  0.6326  0.6358  0.6459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.69669329
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.74709553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06521860
  PAW double counting   =      7172.53360571    -7188.94099417
  entropy T*S    EENTRO =        -0.00297329
  eigenvalues    EBANDS =     -1012.29774957
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35539689 eV

  energy without entropy =     -155.35242360  energy(sigma->0) =     -155.35391024


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.8314: real time      0.8362
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     16.8204: real time     16.9482
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1852: real time      1.1926
    MIXING:  cpu time      0.0961: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time     18.9361: real time     19.0771

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2448637E+00  (-0.8650165E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1770896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849989     -1.904310 electrons x Angstroem
 Tr[quadrupol]      -967.992101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220423 eV
 added-field ion interaction         16.042314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81717E+00    rms(broyden)= 0.81717E+00
  rms(prec ) = 0.96057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2227
  4.0449  2.5301  2.5301  2.8159  2.8159  2.5037  2.5037  2.4962  1.4732  1.4732
  1.9229  1.8973  1.5823  1.5823  0.5954  0.5954  1.4555  1.4555  1.3093  1.3093
  1.0975  1.0975  0.7831  0.7831  0.8784  0.8784  0.7423  0.7423  0.6545  0.6545
  0.5971  0.5971  0.3583  0.3583  0.4362  0.2849  0.1052  0.1052  0.0784  0.0012
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.51023763
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41558.02260112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06804143
  PAW double counting   =      7170.49435055    -7186.89663139
  entropy T*S    EENTRO =        -0.01002307
  eigenvalues    EBANDS =     -1012.08153273
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.60026061 eV

  energy without entropy =     -155.59023754  energy(sigma->0) =     -155.59524908


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.8253: real time      0.8299
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     15.0440: real time     15.1653
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1870: real time      1.1945
    MIXING:  cpu time      0.1050: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     17.1675: real time     17.3016

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.6347727E-01  (-0.6023492E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1730779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863208     -1.933926 electrons x Angstroem
 Tr[quadrupol]      -968.161776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227332 eV
 added-field ion interaction         16.291803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83075E+00    rms(broyden)= 0.83075E+00
  rms(prec ) = 0.97794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2333
  4.1073  3.0020  3.0020  2.7912  2.7912  2.5766  2.5766  2.4852  1.3011  1.3011
  0.8873  1.9278  1.8663  1.6177  1.6177  1.2929  1.2929  0.5988  1.4867  1.4867
  1.2956  1.2956  0.7678  0.7678  0.6796  0.6796  0.8354  0.8354  0.7185  0.7185
  0.6191  0.6191  0.3223  0.3223  0.0331  0.0804  0.0804  0.0015  0.0328  0.4625
  0.2539  0.3663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.75281700
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.32779725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07031384
  PAW double counting   =      7171.08953813    -7187.49168170
  entropy T*S    EENTRO =        -0.00950773
  eigenvalues    EBANDS =     -1011.08531826
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.66373788 eV

  energy without entropy =     -155.65423016  energy(sigma->0) =     -155.65898402


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.8259: real time      0.8313
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     16.1378: real time     16.2610
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1856: real time      1.1931
    MIXING:  cpu time      0.1054: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     18.2599: real time     18.3967

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1736674E+00  (-0.8604065E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1933845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856662     -1.919260 electrons x Angstroem
 Tr[quadrupol]      -968.152021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223897 eV
 added-field ion interaction         16.168251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49983E+00    rms(broyden)= 0.49983E+00
  rms(prec ) = 0.59831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2191
  4.0357  3.0387  3.0387  2.9828  2.9828  2.5268  2.4832  2.4832  1.2139  2.1269
  1.9281  1.5071  1.5071  1.5834  1.5834  0.6803  1.6076  1.4566  1.2392  1.2392
  0.6260  0.6260  0.8585  0.8585  0.8248  0.8248  0.8006  0.8006  0.7496  0.7496
  0.3235  0.3235  0.5492  0.5492  0.4220  0.4220  0.3766  0.2641  0.0443  0.0759
  0.0759  0.0016  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.63270058
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41560.82928230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07958733
  PAW double counting   =      7172.82142334    -7189.22598696
  entropy T*S    EENTRO =        -0.00927301
  eigenvalues    EBANDS =     -1009.29713752
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.49007044 eV

  energy without entropy =     -155.48079744  energy(sigma->0) =     -155.48543394


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.8240: real time      0.8288
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time     14.3587: real time     14.4801
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1808: real time      1.1882
    MIXING:  cpu time      0.1111: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time     16.4907: real time     16.6250

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1056666E+00  (-0.7858833E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2429670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865082     -1.938125 electrons x Angstroem
 Tr[quadrupol]      -968.267258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228320 eV
 added-field ion interaction         16.327173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15764E+00    rms(broyden)= 0.15764E+00
  rms(prec ) = 0.19286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2174
  4.0465  2.8805  2.8805  3.0667  3.0667  1.5539  2.5333  2.4840  2.4840  2.0180
  2.0180  2.1143  1.8553  0.6802  1.6930  1.4456  1.4456  1.5187  0.9949  0.9949
  1.2416  1.2416  0.8101  0.8101  0.4826  0.4826  0.7302  0.7302  0.7522  0.7522
  0.2396  0.2396  0.5932  0.5451  0.5451  0.4027  0.4027  0.0765  0.0895  0.0895
  0.0127  0.0016  0.2605  0.2605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.78719890
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41561.60786271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.09836218
  PAW double counting   =      7172.14283925    -7188.55032466
  entropy T*S    EENTRO =        -0.01028731
  eigenvalues    EBANDS =     -1008.58222753
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.38440381 eV

  energy without entropy =     -155.37411650  energy(sigma->0) =     -155.37926015


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.8257: real time      0.8304
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     14.3495: real time     14.4644
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1869: real time      1.1940
    MIXING:  cpu time      0.0994: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     16.4679: real time     16.5954

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1483866E+00  (-0.1507348E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1825979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873724     -1.957486 electrons x Angstroem
 Tr[quadrupol]      -968.286615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232905 eV
 added-field ion interaction         16.490275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59390E+00    rms(broyden)= 0.59390E+00
  rms(prec ) = 0.71084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1796
  2.8406  2.8406  3.0585  3.0585  1.6804  2.6140  2.6140  2.4433  2.2017  2.2017
  1.8386  1.8386  1.7852  0.5924  1.0243  1.0243  1.6070  1.1293  1.1293  0.2505
  1.0735  1.0735  0.6773  0.6773  0.5209  0.5209  0.7604  0.7604  0.6412  0.6412
  0.6460  0.4169  0.4169  0.2033  0.2033  0.0733  0.0733  0.0239  0.0067  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.94571636
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.43164492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07562320
  PAW double counting   =      7172.84306271    -7189.24561094
  entropy T*S    EENTRO =        -0.01124662
  eigenvalues    EBANDS =     -1011.04658825
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.53279038 eV

  energy without entropy =     -155.52154376  energy(sigma->0) =     -155.52716707


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.8247: real time      0.8292
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     15.9959: real time     16.1154
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1858: real time      1.1936
    MIXING:  cpu time      0.0998: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     18.1136: real time     18.2460

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.1015274E-01  (-0.1349205E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1852133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873929     -1.957944 electrons x Angstroem
 Tr[quadrupol]      -968.248776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233014 eV
 added-field ion interaction         16.494133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59552E+00    rms(broyden)= 0.59552E+00
  rms(prec ) = 0.71160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1717
  2.6480  2.6480  3.2208  3.2208  2.5639  2.5639  2.4848  1.4614  1.4614  2.0932
  2.0932  1.0085  1.0085  1.7457  1.7457  1.7529  1.4281  1.4281  1.4718  0.5467
  1.0664  0.6732  0.6732  0.8286  0.8286  0.4996  0.4996  0.6410  0.6410  0.6843
  0.6843  0.1851  0.4655  0.4570  0.1838  0.1838  0.0848  0.0848  0.0005  0.0328
  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.94946599
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.78895034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07023034
  PAW double counting   =      7174.40235977    -7190.80349735
  entropy T*S    EENTRO =        -0.01098966
  eigenvalues    EBANDS =     -1012.67915446
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.52263764 eV

  energy without entropy =     -155.51164798  energy(sigma->0) =     -155.51714281


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     15.4385: real time     15.5629
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1778: real time      1.1928
    MIXING:  cpu time      0.1003: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     17.5475: real time     17.6924

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.3815054E-01  (-0.1044927E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1935140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863400     -1.934355 electrons x Angstroem
 Tr[quadrupol]      -968.136286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227433 eV
 added-field ion interaction         16.295419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51281E+00    rms(broyden)= 0.51281E+00
  rms(prec ) = 0.61409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1798
  2.7332  2.7332  3.2936  3.2936  2.6405  2.6405  2.4846  1.9293  1.9293  2.0982
  2.0982  1.4340  1.4340  1.1093  1.1093  1.7246  1.3281  1.3281  1.3729  0.4792
  1.0468  0.4455  0.4455  0.8716  0.8716  0.7075  0.7075  0.6980  0.6980  0.6276
  0.6276  0.4806  0.4806  0.4925  0.3838  0.3838  0.2166  0.0277  0.0632  0.0632
  0.0000  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.75633214
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.60359502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06607115
  PAW double counting   =      7173.28194726    -7189.68360187
  entropy T*S    EENTRO =        -0.00910674
  eigenvalues    EBANDS =     -1012.63043211
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.48448711 eV

  energy without entropy =     -155.47538037  energy(sigma->0) =     -155.47993374


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.8248: real time      0.8306
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     15.8652: real time     15.9859
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1808: real time      1.1901
    MIXING:  cpu time      0.1059: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     17.9831: real time     18.1202

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4286329E-01  (-0.1029016E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1833918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866440     -1.941165 electrons x Angstroem
 Tr[quadrupol]      -968.165259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229037 eV
 added-field ion interaction         16.352788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65276E+00    rms(broyden)= 0.65276E+00
  rms(prec ) = 0.77581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1676
  2.6972  2.6972  3.3161  2.9757  2.9757  2.6472  2.4618  2.1052  2.1052  1.9270
  1.9270  1.5390  1.5390  1.1083  1.1083  1.8074  1.3422  1.3422  0.4662  1.2531
  0.6109  0.6109  1.0274  0.8752  0.8752  0.7054  0.7054  0.7375  0.7375  0.5475
  0.5475  0.6783  0.4862  0.4862  0.3416  0.3416  0.1950  0.1950  0.0598  0.0598
  0.0174  0.0231  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.81209677
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.94422783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.07114445
  PAW double counting   =      7172.42822662    -7188.82940097
  entropy T*S    EENTRO =        -0.01187316
  eigenvalues    EBANDS =     -1012.39121435
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.52735040 eV

  energy without entropy =     -155.51547723  energy(sigma->0) =     -155.52141382


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.8219: real time      0.8277
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     14.4814: real time     14.6113
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1851: real time      1.1935
    MIXING:  cpu time      0.1107: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time     16.6068: real time     16.7517

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4618440E-01  (-0.3690773E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.1763578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871890     -1.953375 electrons x Angstroem
 Tr[quadrupol]      -968.221151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231928 eV
 added-field ion interaction         16.455650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76209E+00    rms(broyden)= 0.76209E+00
  rms(prec ) = 0.90035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1750
  4.3756  2.9309  2.9309  2.8457  2.8457  2.4884  2.4563  1.5447  1.5447  1.9570
  1.9570  2.0258  2.0258  0.9303  1.8073  0.7889  0.7889  1.4235  1.4235  1.2532
  0.8540  0.8540  0.6809  0.6809  0.9795  0.8293  0.8293  0.8253  0.8253  0.4704
  0.4704  0.5625  0.5052  0.5052  0.3221  0.3221  0.2582  0.1600  0.1600  0.0599
  0.0950  0.0950  0.0010  0.0117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.91206893
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.91467611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06916865
  PAW double counting   =      7172.50855893    -7188.90927394
  entropy T*S    EENTRO =        -0.01106969
  eigenvalues    EBANDS =     -1012.56620964
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.57353480 eV

  energy without entropy =     -155.56246511  energy(sigma->0) =     -155.56799995


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.8236: real time      0.8283
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     16.2625: real time     16.3841
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1846: real time      1.1918
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     18.3836: real time     18.5178

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.1446432E+00  (-0.1150569E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2116769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856629     -1.919185 electrons x Angstroem
 Tr[quadrupol]      -968.073143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223880 eV
 added-field ion interaction         16.167620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32405E+00    rms(broyden)= 0.32405E+00
  rms(prec ) = 0.39323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1089
  2.9721  2.9721  2.6076  2.6076  1.8488  1.8488  2.4173  2.1885  2.1885  2.0456
  1.1133  1.1133  0.7551  1.1635  1.1635  1.4363  1.4363  1.4912  1.2917  1.1614
  1.1614  0.8835  0.8835  0.8556  0.2436  0.5985  0.5985  0.4716  0.4716  0.4673
  0.4278  0.4278  0.2705  0.2705  0.2553  0.0853  0.0853  0.0254  0.0000  0.0493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.63208659
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.69953791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06896325
  PAW double counting   =      7170.43274450    -7186.83610859
  entropy T*S    EENTRO =        -0.00886780
  eigenvalues    EBANDS =     -1012.35606974
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.42889161 eV

  energy without entropy =     -155.42002381  energy(sigma->0) =     -155.42445771


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8308
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time     15.2976: real time     15.4348
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1825: real time      1.1912
    MIXING:  cpu time      0.0962: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time     17.4131: real time     17.5647

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1481632E-01  (-0.6418646E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2039785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.853297     -1.911721 electrons x Angstroem
 Tr[quadrupol]      -967.998507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222142 eV
 added-field ion interaction         16.104741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45215E+00    rms(broyden)= 0.45215E+00
  rms(prec ) = 0.54060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  2.8274  2.8274  2.0997  2.0997  2.6339  2.6339  2.4425  2.1926  2.1926  0.9979
  0.9979  2.0380  1.1883  1.1883  1.4161  1.4161  1.5003  1.2694  1.2183  1.2183
  0.9164  0.9164  0.2357  0.7079  0.7079  0.7545  0.7545  0.4398  0.4398  0.0826
  0.0826  0.0251  0.0008  0.0411  0.2879  0.2879  0.4870  0.4870  0.5573  0.3759
  0.3759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.57094564
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.01942143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.05548296
  PAW double counting   =      7169.02093502    -7185.42440003
  entropy T*S    EENTRO =        -0.01022605
  eigenvalues    EBANDS =     -1013.97492213
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.44370793 eV

  energy without entropy =     -155.43348188  energy(sigma->0) =     -155.43859491


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.8216: real time      0.8274
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     14.0858: real time     14.2016
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1837: real time      1.1911
    MIXING:  cpu time      0.1049: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time     16.2030: real time     16.3325

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.3146793E-01  (-0.9102936E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2157028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858976     -1.924445 electrons x Angstroem
 Tr[quadrupol]      -968.077752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225108 eV
 added-field ion interaction         16.211931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30324E+00    rms(broyden)= 0.30324E+00
  rms(prec ) = 0.36766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1196
  3.1970  3.1970  2.6357  2.6357  1.8450  1.8450  2.3935  2.1989  2.1989  1.9504
  0.9445  0.9445  1.6607  1.6607  1.1841  1.1841  1.5888  1.5888  0.4353  0.9153
  0.9153  1.2903  1.0828  1.0828  0.2546  0.8420  0.6870  0.6870  0.6974  0.5350
  0.5350  0.3212  0.3212  0.4868  0.3366  0.2541  0.2541  0.0872  0.0872  0.0088
  0.0004  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.67516902
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.88104348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06225435
  PAW double counting   =      7169.19281584    -7185.59720208
  entropy T*S    EENTRO =        -0.00827099
  eigenvalues    EBANDS =     -1013.19386074
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41224000 eV

  energy without entropy =     -155.40396902  energy(sigma->0) =     -155.40810451


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.8237: real time      0.8287
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     16.3992: real time     16.5333
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1941: real time      1.2021
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     18.5302: real time     18.6780

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.3022002E-03  (-0.2760018E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2157795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858783     -1.924011 electrons x Angstroem
 Tr[quadrupol]      -968.075264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225007 eV
 added-field ion interaction         16.208280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30276E+00    rms(broyden)= 0.30276E+00
  rms(prec ) = 0.36712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0942
  3.1231  3.1231  2.6833  2.4897  2.4897  1.8652  1.8652  2.2062  2.2062  1.2597
  1.2597  0.9130  0.9130  1.8549  1.8549  1.6373  1.6373  1.4999  1.2828  0.9216
  0.9216  1.0807  1.0807  0.4254  0.8577  0.7087  0.7087  0.2560  0.6987  0.5190
  0.5190  0.3361  0.3361  0.4755  0.3262  0.3262  0.1677  0.0797  0.0797  0.0529
  0.0045  0.0045  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.67161937
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.85984069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06211283
  PAW double counting   =      7169.18866539    -7185.59305233
  entropy T*S    EENTRO =        -0.00828563
  eigenvalues    EBANDS =     -1013.21105482
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41193780 eV

  energy without entropy =     -155.40365218  energy(sigma->0) =     -155.40779499


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     14.9023: real time     15.0228
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1848: real time      1.1921
    MIXING:  cpu time      0.1128: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     17.0299: real time     17.1636

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3462306E-03  (-0.7596832E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2156450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859989     -1.926714 electrons x Angstroem
 Tr[quadrupol]      -968.081841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225640 eV
 added-field ion interaction         16.231047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30450E+00    rms(broyden)= 0.30450E+00
  rms(prec ) = 0.36916E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1070
  3.8250  2.8330  2.8330  1.3936  1.3936  2.4993  2.4993  1.6256  1.6256  2.2147
  2.2147  1.7391  1.7391  1.8186  1.8186  1.4112  1.4112  1.5472  1.3720  0.7491
  0.7491  0.4024  1.0658  0.7667  0.7667  0.3970  0.3970  0.7596  0.7596  0.7155
  0.2089  0.6214  0.4804  0.4804  0.3762  0.3762  0.4166  0.0739  0.0739  0.0980
  0.0980  0.0555  0.0051  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.69375350
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.60885020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.05971911
  PAW double counting   =      7169.03610144    -7185.44016883
  entropy T*S    EENTRO =        -0.00833548
  eigenvalues    EBANDS =     -1013.48240166
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41228403 eV

  energy without entropy =     -155.40394855  energy(sigma->0) =     -155.40811629


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.8251: real time      0.8297
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     15.5819: real time     15.6987
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1839: real time      1.1909
    MIXING:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     17.6983: real time     17.8273

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1151632E-02  (-0.2868837E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2158818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857452     -1.921029 electrons x Angstroem
 Tr[quadrupol]      -968.054540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224310 eV
 added-field ion interaction         16.183154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30270E+00    rms(broyden)= 0.30270E+00
  rms(prec ) = 0.36709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0871
  3.4754  3.4754  2.5927  2.4546  2.3380  2.3380  2.2657  1.5584  1.5584  0.8327
  1.7935  0.8729  0.8729  1.4366  1.4366  1.3966  1.3966  1.4087  0.8317  0.8317
  1.0600  0.9020  0.9020  0.6776  0.6776  0.5056  0.5056  0.6707  0.5851  0.2535
  0.3688  0.3688  0.3078  0.2171  0.0846  0.0846  0.0515  0.0515  0.0012  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.64719055
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.67792663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06243865
  PAW double counting   =      7169.20149015    -7185.60573161
  entropy T*S    EENTRO =        -0.00839827
  eigenvalues    EBANDS =     -1013.36809333
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41113240 eV

  energy without entropy =     -155.40273414  energy(sigma->0) =     -155.40693327


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.8227: real time      0.8275
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     15.7188: real time     15.8384
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.2511: real time      1.2612
    MIXING:  cpu time      0.1232: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time     17.9234: real time     18.0588

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.5272066E-01  (-0.1015395E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2612291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.852256     -1.909388 electrons x Angstroem
 Tr[quadrupol]      -967.999843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221600 eV
 added-field ion interaction         16.085087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85492E-01    rms(broyden)= 0.85490E-01
  rms(prec ) = 0.10403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0920
  3.6933  3.0518  2.5937  2.5937  2.5839  1.6859  1.6859  2.2337  2.1805  0.8466
  1.8260  1.6428  1.6428  1.4394  1.4394  1.4208  0.8094  0.8094  0.7987  0.7987
  0.5067  0.5067  1.0344  0.9436  0.9436  0.6516  0.6516  0.7301  0.7301  0.2723
  0.3641  0.3641  0.2602  0.1847  0.0549  0.0549  0.0836  0.0836  0.0018  0.0492
  0.5243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.55183331
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41555.43433064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04624059
  PAW double counting   =      7169.07172539    -7185.47647520
  entropy T*S    EENTRO =        -0.00661245
  eigenvalues    EBANDS =     -1014.44869082
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35841174 eV

  energy without entropy =     -155.35179929  energy(sigma->0) =     -155.35510551


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.8594: real time      0.8642
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     15.4397: real time     15.5551
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1659: real time      1.1728
    MIXING:  cpu time      0.1049: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     17.5733: real time     17.7010

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1344167E-01  (-0.1036049E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2619532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861802     -1.930776 electrons x Angstroem
 Tr[quadrupol]      -968.163284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226592 eV
 added-field ion interaction         16.265264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88526E-01    rms(broyden)= 0.88526E-01
  rms(prec ) = 0.10498E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0900
  3.7867  2.8610  2.8610  2.6150  2.6150  1.8205  1.8205  2.3816  2.1089  0.7944
  1.6553  1.6553  1.7314  1.4557  1.4557  1.4800  0.7849  0.7849  0.8114  0.8114
  0.3733  1.0595  1.0595  0.3747  0.3747  0.5590  0.5590  0.6543  0.6543  0.7518
  0.7518  0.7702  0.4558  0.3248  0.3248  0.1280  0.1280  0.0558  0.0558  0.0297
  0.0374  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72701860
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.82224840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04607113
  PAW double counting   =      7165.78678990    -7182.19437533
  entropy T*S    EENTRO =        -0.00541758
  eigenvalues    EBANDS =     -1013.22070647
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34497007 eV

  energy without entropy =     -155.33955249  energy(sigma->0) =     -155.34226128


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.8333: real time      0.8381
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     14.3538: real time     14.4627
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1617: real time      1.1695
    MIXING:  cpu time      0.1064: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     16.4583: real time     16.5805

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3565185E-02  (-0.9193563E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2616234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858724     -1.923880 electrons x Angstroem
 Tr[quadrupol]      -968.120138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224976 eV
 added-field ion interaction         16.207175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90921E-01    rms(broyden)= 0.90921E-01
  rms(prec ) = 0.10724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0864
  3.9282  2.7893  2.7893  2.6309  2.6309  2.3541  1.7471  1.7471  2.1412  0.8314
  1.7210  1.7210  1.5219  1.5219  1.4316  1.4316  1.0719  1.0719  0.8348  0.8348
  0.3545  0.3545  0.2630  1.0285  1.0285  0.7535  0.7535  0.7537  0.7164  0.7164
  0.6299  0.6299  0.3782  0.3782  0.3542  0.3542  0.1579  0.1579  0.0763  0.0763
  0.0085  0.0037  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.67054487
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.61274424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04670225
  PAW double counting   =      7166.32783009    -7182.73484594
  entropy T*S    EENTRO =        -0.00517455
  eigenvalues    EBANDS =     -1013.37874582
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34853525 eV

  energy without entropy =     -155.34336070  energy(sigma->0) =     -155.34594798


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.8279: real time      0.8333
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     17.1998: real time     17.3341
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1633: real time      1.1722
    MIXING:  cpu time      0.1084: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     19.3026: real time     19.4518

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2732224E-03  (-0.4475264E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2616245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858526     -1.923435 electrons x Angstroem
 Tr[quadrupol]      -968.117866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224872 eV
 added-field ion interaction         16.203425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90633E-01    rms(broyden)= 0.90633E-01
  rms(prec ) = 0.10701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0903
  3.9085  3.1739  2.8809  2.5752  2.5752  2.0269  2.0269  2.3525  2.2101  0.7445
  1.6813  1.6813  1.4495  1.4495  1.4848  1.4848  0.9678  0.9678  0.8550  0.8550
  0.5860  0.5860  1.0477  1.0477  0.7228  0.7228  0.2447  0.7243  0.7243  0.7343
  0.5566  0.5566  0.4554  0.4554  0.3787  0.3787  0.2106  0.2106  0.0780  0.0780
  0.0401  0.0401  0.0011  0.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.66689858
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.62381428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04712052
  PAW double counting   =      7166.34134160    -7182.74834209
  entropy T*S    EENTRO =        -0.00520107
  eigenvalues    EBANDS =     -1013.36470981
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34880848 eV

  energy without entropy =     -155.34360741  energy(sigma->0) =     -155.34620794


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8279
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     15.4382: real time     15.5623
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1630: real time      1.1703
    MIXING:  cpu time      0.1035: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     17.5386: real time     17.6755

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1646224E-02  (-0.2987722E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2617292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858301     -1.922933 electrons x Angstroem
 Tr[quadrupol]      -968.117771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224755 eV
 added-field ion interaction         16.199192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90218E-01    rms(broyden)= 0.90218E-01
  rms(prec ) = 0.10657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  3.7384  2.4946  2.4946  2.0012  2.0012  2.0947  2.0947  2.1092  2.1092  0.9055
  0.9055  1.1623  1.1623  1.8171  1.5506  1.5506  1.2479  1.2479  0.4663  0.4663
  1.1739  1.1739  1.0374  0.6037  0.6037  0.6969  0.6969  0.5600  0.5600  0.4975
  0.4975  0.3122  0.3122  0.1488  0.1488  0.0472  0.0472  0.0027  0.0265  0.0761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.66278357
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.63580815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04684024
  PAW double counting   =      7166.27190918    -7182.67912530
  entropy T*S    EENTRO =        -0.00523538
  eigenvalues    EBANDS =     -1013.34642450
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34716225 eV

  energy without entropy =     -155.34192687  energy(sigma->0) =     -155.34454456


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.8214: real time      0.8287
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     16.1099: real time     16.2321
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1527: real time      1.1599
    MIXING:  cpu time      0.0961: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time     18.1886: real time     18.3258

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.1705285E-01  (-0.4179156E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2717598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882678     -1.977545 electrons x Angstroem
 Tr[quadrupol]      -968.477929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237703 eV
 added-field ion interaction         16.659262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46134E-01    rms(broyden)= 0.46133E-01
  rms(prec ) = 0.53729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0748
  3.6530  1.0773  2.6044  2.6044  1.9845  1.9845  2.0605  2.0605  2.2572  2.0783
  2.0783  1.2061  1.2061  1.6523  1.6523  0.5872  1.3149  1.3149  0.4231  0.4231
  1.1447  1.0575  0.9643  0.8840  0.8840  0.5826  0.5826  0.6312  0.6312  0.4099
  0.4099  0.2452  0.0805  0.0805  0.0911  0.0911  0.0053  0.0250  0.0757  0.4307
  0.5352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10990587
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.19058799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04672047
  PAW double counting   =      7163.22137489    -7179.63240972
  entropy T*S    EENTRO =        -0.00561745
  eigenvalues    EBANDS =     -1011.21739355
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33010940 eV

  energy without entropy =     -155.32449195  energy(sigma->0) =     -155.32730067


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     15.1720: real time     15.2903
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1528: real time      1.1600
    MIXING:  cpu time      0.1043: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     17.2590: real time     17.3903

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3026544E-02  (-0.1977930E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2649323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881352     -1.974576 electrons x Angstroem
 Tr[quadrupol]      -968.470016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236989 eV
 added-field ion interaction         16.634246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74095E-01    rms(broyden)= 0.74095E-01
  rms(prec ) = 0.88093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  3.7583  1.2585  2.7379  2.5622  1.9180  1.9180  2.0734  2.0734  2.3083  2.1698
  2.1698  1.3913  1.3913  1.7439  1.7439  0.6999  1.3244  1.1788  1.1788  1.1069
  0.9390  0.9390  0.9371  0.2258  0.3167  0.3167  0.5060  0.5060  0.5829  0.5829
  0.0309  0.0055  0.0834  0.0834  0.0408  0.0733  0.2120  0.3693  0.3693  0.6534
  0.6534  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.08560288
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.63427804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.05138977
  PAW double counting   =      7162.98401915    -7179.39510425
  entropy T*S    EENTRO =        -0.00685947
  eigenvalues    EBANDS =     -1010.75580407
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33313595 eV

  energy without entropy =     -155.32627647  energy(sigma->0) =     -155.32970621


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.8214: real time      0.8265
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     16.9184: real time     17.0509
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1533: real time      1.1606
    MIXING:  cpu time      0.1055: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     19.0067: real time     19.1523

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5456633E-02  (-0.2319448E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2624669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883223     -1.978766 electrons x Angstroem
 Tr[quadrupol]      -968.489067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237996 eV
 added-field ion interaction         16.669548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82654E-01    rms(broyden)= 0.82654E-01
  rms(prec ) = 0.99130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0997
  3.7904  2.9198  1.1403  1.6329  1.6329  2.5448  2.2365  2.2365  2.3020  2.2496
  2.2496  1.8861  1.8861  0.7532  1.6372  1.6372  1.2628  1.2628  1.2434  1.0965
  0.3083  0.5093  0.5093  0.7103  0.7103  0.7988  0.7988  0.7462  0.7462  0.6200
  0.6200  0.2651  0.2651  0.0125  0.0032  0.0613  0.0613  0.0574  0.1876  0.2478
  0.2478  0.6809  0.5201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.11989834
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.56766515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04877131
  PAW double counting   =      7162.68936151    -7179.09945779
  entropy T*S    EENTRO =        -0.00614749
  eigenvalues    EBANDS =     -1010.86125138
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33859258 eV

  energy without entropy =     -155.33244508  energy(sigma->0) =     -155.33551883


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.8212: real time      0.8260
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     15.4576: real time     15.5746
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1535: real time      1.1627
    MIXING:  cpu time      0.1110: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time     17.5503: real time     17.6823

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1247033E-02  (-0.2622714E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2625624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886024     -1.985041 electrons x Angstroem
 Tr[quadrupol]      -968.527034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239508 eV
 added-field ion interaction         16.722409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82723E-01    rms(broyden)= 0.82723E-01
  rms(prec ) = 0.99194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1297
  4.0122  3.1782  1.4457  1.9508  1.9508  2.5932  2.1699  2.1699  2.3290  2.3290
  2.2627  1.8718  1.8718  1.0953  1.0953  1.5318  1.5318  1.2675  1.1898  1.1898
  1.1071  1.0182  1.0182  0.3694  0.6444  0.6444  0.3567  0.3567  0.7528  0.7528
  0.5650  0.5650  0.1598  0.1598  0.0484  0.0484  0.0050  0.0189  0.0771  0.2096
  0.3608  0.3608  0.4789  0.5935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.17124690
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.59022915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04591702
  PAW double counting   =      7162.32867133    -7178.73861001
  entropy T*S    EENTRO =        -0.00607530
  eigenvalues    EBANDS =     -1010.88865850
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33983961 eV

  energy without entropy =     -155.33376432  energy(sigma->0) =     -155.33680196


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.8230: real time      0.8291
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     15.3015: real time     15.4286
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1527: real time      1.1595
    MIXING:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     17.3822: real time     17.5227

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1343594E-02  (-0.1155413E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2630848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.888811     -1.991286 electrons x Angstroem
 Tr[quadrupol]      -968.582310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241017 eV
 added-field ion interaction         16.775015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80999E-01    rms(broyden)= 0.80999E-01
  rms(prec ) = 0.97272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1201
  2.4074  3.0654  2.5648  2.5648  2.6692  2.0682  2.0682  2.3860  2.3860  2.3033
  0.8459  1.6174  1.6174  1.0955  1.0955  1.4694  1.4694  1.2976  1.2976  0.9374
  0.9374  0.5458  0.5458  0.6185  0.6185  0.6648  0.6648  0.6080  0.6080  0.1607
  0.1607  0.4595  0.3419  0.2007  0.2007  0.1183  0.0029  0.0112  0.0395  0.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.22234362
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41559.75811706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.04165697
  PAW double counting   =      7161.84596939    -7178.25633914
  entropy T*S    EENTRO =        -0.00618081
  eigenvalues    EBANDS =     -1010.76572708
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33849602 eV

  energy without entropy =     -155.33231521  energy(sigma->0) =     -155.33540561


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.8215: real time      0.8263
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     16.1270: real time     16.2471
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1846: real time      1.1921
    MIXING:  cpu time      0.1004: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time     18.2399: real time     18.3730

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2167016E-01  (-0.7422677E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2611335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886923     -1.987055 electrons x Angstroem
 Tr[quadrupol]      -968.477381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239994 eV
 added-field ion interaction         16.739377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99086E-01    rms(broyden)= 0.99085E-01
  rms(prec ) = 0.11470E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1116
  2.0662  3.3905  3.1612  1.2456  2.3947  2.3947  2.4747  2.4747  1.8116  1.8116
  2.0956  1.6289  1.6289  1.4130  1.4130  1.3206  1.3206  0.9171  0.9171  1.0946
  1.0946  0.8375  0.8375  0.4494  0.4494  0.6040  0.6040  0.6215  0.6215  0.5276
  0.5276  0.4345  0.2311  0.2311  0.1409  0.1319  0.1319  0.0029  0.0399  0.0399
  0.0425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18772891
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.58241515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.03008154
  PAW double counting   =      7161.58270900    -7177.98898849
  entropy T*S    EENTRO =        -0.00482165
  eigenvalues    EBANDS =     -1012.92235841
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36016618 eV

  energy without entropy =     -155.35534452  energy(sigma->0) =     -155.35775535


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.8200: real time      0.8248
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     15.8562: real time     15.9750
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1860: real time      1.1931
    MIXING:  cpu time      0.1044: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     17.9751: real time     18.1064

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.8320412E-03  (-0.6060613E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2612121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887529     -1.988413 electrons x Angstroem
 Tr[quadrupol]      -968.484164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240322 eV
 added-field ion interaction         16.750816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99718E-01    rms(broyden)= 0.99718E-01
  rms(prec ) = 0.11545E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0994
  3.5807  1.9578  2.8993  1.0981  2.3447  2.3447  2.4240  2.4240  2.1741  2.1741
  1.6609  1.6609  1.7958  1.7958  1.4123  1.3753  1.3753  1.1718  0.7689  0.7689
  0.5309  0.5309  0.8985  0.8697  0.8697  0.7334  0.7334  0.5638  0.5638  0.5196
  0.5196  0.4235  0.2394  0.2394  0.2037  0.2037  0.1330  0.0026  0.0584  0.0584
  0.0369  0.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19884002
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.57455855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02987651
  PAW double counting   =      7161.56823451    -7177.97450742
  entropy T*S    EENTRO =        -0.00489252
  eigenvalues    EBANDS =     -1012.94188885
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36099822 eV

  energy without entropy =     -155.35610570  energy(sigma->0) =     -155.35855196


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.8205: real time      0.8253
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time     15.4403: real time     15.5578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1836: real time      1.1938
    MIXING:  cpu time      0.1066: real time      0.1073
    --------------------------------------------
      LOOP:  cpu time     17.5681: real time     17.7014

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.7694822E-02  (-0.3143478E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2566089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887534     -1.988425 electrons x Angstroem
 Tr[quadrupol]      -968.474201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240325 eV
 added-field ion interaction         16.750915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12106E+00    rms(broyden)= 0.12106E+00
  rms(prec ) = 0.14112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1339
  2.4853  3.0142  3.0142  2.6525  2.6525  2.1392  2.1392  2.3553  2.3553  2.1145
  2.1145  1.0825  1.8177  1.8177  1.3711  1.3711  1.1145  1.1145  1.3496  1.2947
  0.9066  0.8377  0.8377  0.5263  0.5263  0.6408  0.6408  0.6747  0.6747  0.3808
  0.3808  0.2281  0.2281  0.4782  0.4782  0.3626  0.1676  0.1676  0.0034  0.1332
  0.0212  0.0356  0.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19893630
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41557.12166469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02711929
  PAW double counting   =      7161.48093267    -7177.88763057
  entropy T*S    EENTRO =        -0.00612996
  eigenvalues    EBANDS =     -1013.39815417
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.36869304 eV

  energy without entropy =     -155.36256308  energy(sigma->0) =     -155.36562806


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.8221: real time      0.8271
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     15.4163: real time     15.5536
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1826: real time      1.1901
    MIXING:  cpu time      0.1089: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time     17.5360: real time     17.6864

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1216328E-01  (-0.6231720E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2446565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890346     -1.994725 electrons x Angstroem
 Tr[quadrupol]      -968.503016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241851 eV
 added-field ion interaction         16.803989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17378E+00    rms(broyden)= 0.17378E+00
  rms(prec ) = 0.20678E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1270
  1.7102  1.7102  3.0224  3.0224  1.9632  1.9632  2.5486  2.5486  2.3470  2.2711
  2.2711  2.1792  2.1792  0.6305  1.6596  1.4602  1.4602  1.3767  1.3767  1.1173
  1.1173  1.0572  0.3926  0.3926  0.8939  0.8939  0.2528  0.2528  0.7046  0.7046
  0.6781  0.5967  0.5967  0.0024  0.0310  0.0310  0.0725  0.0725  0.1328  0.3050
  0.3050  0.4654  0.4654  0.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.25048477
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.72643983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02291597
  PAW double counting   =      7161.81219426    -7178.21893713
  entropy T*S    EENTRO =        -0.00857021
  eigenvalues    EBANDS =     -1013.85040222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.38085632 eV

  energy without entropy =     -155.37228610  energy(sigma->0) =     -155.37657121


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.8199: real time      0.8249
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     15.8549: real time     15.9761
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1760: real time      1.1833
    MIXING:  cpu time      0.1037: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     17.9617: real time     18.0958

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.2117480E-01  (-0.9167341E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2619604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887804     -1.989029 electrons x Angstroem
 Tr[quadrupol]      -968.496380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240471 eV
 added-field ion interaction         16.756005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98639E-01    rms(broyden)= 0.98639E-01
  rms(prec ) = 0.11365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0953
  2.6575  2.6575  1.8865  1.8865  2.5623  2.4866  2.4866  1.1908  1.1908  2.1397
  2.1397  1.8331  1.8331  1.9262  1.6112  1.5070  1.5070  1.1987  1.1987  0.4417
  0.7076  0.7076  0.6587  0.6587  0.7050  0.7050  0.6207  0.4350  0.4350  0.4032
  0.4032  0.2736  0.2736  0.1196  0.1196  0.0739  0.0739  0.0035  0.0307  0.0626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.20388045
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.98708641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02369650
  PAW double counting   =      7161.30417910    -7177.71306181
  entropy T*S    EENTRO =        -0.00477491
  eigenvalues    EBANDS =     -1013.52441252
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.35968151 eV

  energy without entropy =     -155.35490661  energy(sigma->0) =     -155.35729406


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.8200: real time      0.8247
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     16.1146: real time     16.2466
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1504: real time      1.1593
    MIXING:  cpu time      0.0962: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time     18.1893: real time     18.3359

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1726776E-01  (-0.9526160E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2629745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884861     -1.982436 electrons x Angstroem
 Tr[quadrupol]      -968.483975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238880 eV
 added-field ion interaction         16.700459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93481E-01    rms(broyden)= 0.93481E-01
  rms(prec ) = 0.10826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1409
  3.4109  3.4109  2.0056  1.7531  1.7531  1.0717  1.0717  2.2553  2.2553  2.5012
  2.1255  2.1255  2.1906  2.1906  1.5797  1.5797  1.7373  1.5404  0.8576  0.8576
  1.0240  1.0240  0.7984  0.7984  0.3872  0.3872  0.4184  0.4184  0.1363  0.1363
  0.0053  0.0999  0.0999  0.0249  0.0339  0.0962  0.3764  0.3764  0.5151  0.7135
  0.6347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14992589
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41556.38689281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.01827238
  PAW double counting   =      7161.94176793    -7178.35411300
  entropy T*S    EENTRO =        -0.00535239
  eigenvalues    EBANDS =     -1014.04391984
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34241376 eV

  energy without entropy =     -155.33706137  energy(sigma->0) =     -155.33973756


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.8195: real time      0.8252
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     15.3076: real time     15.4232
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1536: real time      1.1612
    MIXING:  cpu time      0.1042: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     17.3934: real time     17.5230

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1318988E-01  (-0.4475429E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2641778 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880101     -1.971772 electrons x Angstroem
 Tr[quadrupol]      -968.414918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236317 eV
 added-field ion interaction         16.610624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91599E-01    rms(broyden)= 0.91599E-01
  rms(prec ) = 0.10531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1521
  3.6132  3.6132  1.4475  1.4475  2.4059  2.4059  1.6464  1.6464  2.5112  2.2336
  2.2336  2.1120  2.1120  0.8447  1.7671  1.5811  1.5811  1.5278  1.2781  1.2781
  0.8742  0.8742  0.9055  0.9055  0.4409  0.4409  0.6554  0.6311  0.5707  0.5707
  0.4430  0.4430  0.4133  0.1609  0.1609  0.2210  0.0892  0.0892  0.1356  0.0034
  0.0304  0.0417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.06265337
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41554.48044811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00537581
  PAW double counting   =      7163.01214660    -7179.42590245
  entropy T*S    EENTRO =        -0.00574057
  eigenvalues    EBANDS =     -1015.83520660
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32922388 eV

  energy without entropy =     -155.32348331  energy(sigma->0) =     -155.32635359


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     16.9112: real time     17.0435
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1546: real time      1.1620
    MIXING:  cpu time      0.1053: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     18.9999: real time     19.1448

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.3074301E-02  (-0.7160206E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2932143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872747     -1.955297 electrons x Angstroem
 Tr[quadrupol]      -968.319691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232384 eV
 added-field ion interaction         16.471837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71614E-01    rms(broyden)= 0.71611E-01
  rms(prec ) = 0.83157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
  3.4911  3.4911  1.8865  1.8865  1.2764  2.7456  2.2435  2.2435  2.3140  2.3140
  2.1141  2.1141  1.6539  1.6539  1.2319  1.2319  1.3719  1.3719  1.7273  1.5498
  1.2545  1.2545  0.7513  0.7513  0.7390  0.6145  0.6145  0.4573  0.4573  0.6317
  0.5838  0.5065  0.4024  0.1166  0.1166  0.2385  0.1656  0.1656  0.0026  0.0986
  0.0986  0.0324  0.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.92779913
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.46369935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99372434
  PAW double counting   =      7162.92576951    -7179.34118547
  entropy T*S    EENTRO =        -0.00060052
  eigenvalues    EBANDS =     -1017.70585530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32614958 eV

  energy without entropy =     -155.32554906  energy(sigma->0) =     -155.32584932


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.8235: real time      0.8285
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     19.5431: real time     19.6773
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1541: real time      1.1621
    MIXING:  cpu time      0.1116: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time     21.6401: real time     21.7879

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4332518E-02  (-0.8284514E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2941191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871829     -1.953240 electrons x Angstroem
 Tr[quadrupol]      -968.313203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231896 eV
 added-field ion interaction         16.454512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74783E-01    rms(broyden)= 0.74783E-01
  rms(prec ) = 0.87161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1581
  3.3732  3.3732  1.9471  1.9471  1.2899  2.6368  2.3455  2.3455  2.4150  2.4150
  2.0623  2.0623  1.1833  1.1833  1.6491  1.6491  1.4030  1.4030  1.7287  1.5505
  1.2695  1.2695  0.7350  0.7350  0.8209  0.8209  0.6702  0.6702  0.4660  0.4660
  0.6065  0.4950  0.4950  0.2516  0.2516  0.1292  0.1292  0.2372  0.1960  0.0028
  0.1063  0.1063  0.0317  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.91096259
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.96983412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99153248
  PAW double counting   =      7161.55725541    -7177.97334410
  entropy T*S    EENTRO =        -0.00009279
  eigenvalues    EBANDS =     -1018.18485964
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33048210 eV

  energy without entropy =     -155.33038930  energy(sigma->0) =     -155.33043570


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.8224: real time      0.8270
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     17.0708: real time     17.2010
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1513: real time      1.1585
    MIXING:  cpu time      0.0991: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     19.1513: real time     19.2941

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9206370E-04  (-0.4994792E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2941354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871673     -1.952891 electrons x Angstroem
 Tr[quadrupol]      -968.311298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231813 eV
 added-field ion interaction         16.451571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74822E-01    rms(broyden)= 0.74822E-01
  rms(prec ) = 0.87207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1150
  4.4994  2.7198  2.7198  2.3434  2.3434  2.6545  2.4218  2.4218  1.1477  1.1477
  2.1345  0.7724  1.8268  1.6995  1.1012  1.1012  1.2404  1.2404  0.9584  0.9584
  0.5415  0.5415  0.8093  0.8093  0.7129  0.7129  0.5824  0.5824  0.4388  0.3195
  0.3195  0.2477  0.1830  0.0883  0.0883  0.0560  0.0560  0.0029  0.0377  0.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.90810433
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.93687730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99141648
  PAW double counting   =      7161.52012665    -7177.93623976
  entropy T*S    EENTRO =        -0.00008725
  eigenvalues    EBANDS =     -1018.21491539
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33057416 eV

  energy without entropy =     -155.33048691  energy(sigma->0) =     -155.33053053


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.8238: real time      0.8293
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     16.2691: real time     16.3940
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1611
    MIXING:  cpu time      0.1008: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time     18.3503: real time     18.4908

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.8764202E-02  (-0.1328527E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2794579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870907     -1.951174 electrons x Angstroem
 Tr[quadrupol]      -968.279730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231405 eV
 added-field ion interaction         16.437105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44184E-01    rms(broyden)= 0.44183E-01
  rms(prec ) = 0.45608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1293
  4.6994  2.9530  2.9530  2.3575  2.3575  1.4604  2.7230  2.4820  2.4820  2.0028
  1.7160  1.6318  1.6318  0.5751  0.5751  0.8744  0.8744  1.3662  1.0306  1.0306
  0.8887  0.8887  0.6846  0.6846  0.8474  0.8474  0.7441  0.7441  0.5167  0.2949
  0.2949  0.2558  0.2558  0.1810  0.1089  0.1089  0.0664  0.0664  0.0017  0.0218
  0.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.89404625
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.24403930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99394701
  PAW double counting   =      7162.41153943    -7178.82477496
  entropy T*S    EENTRO =        -0.00426323
  eigenvalues    EBANDS =     -1017.88616323
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32180996 eV

  energy without entropy =     -155.31754673  energy(sigma->0) =     -155.31967834


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.8172: real time      0.8278
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     15.1563: real time     15.2805
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1530: real time      1.1598
    MIXING:  cpu time      0.1029: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     17.2339: real time     17.3762

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.5104587E-03  (-0.8639836E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2812440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865448     -1.938943 electrons x Angstroem
 Tr[quadrupol]      -968.196393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228513 eV
 added-field ion interaction         16.334070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39482E-01    rms(broyden)= 0.39482E-01
  rms(prec ) = 0.41244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1386
  4.6160  3.2439  3.2439  2.3649  2.3649  1.4359  2.4136  2.4136  2.4868  2.4425
  1.9128  0.5658  0.5658  1.5644  1.3465  1.3465  1.3560  1.0887  1.0887  0.8458
  0.8458  0.9822  0.9822  0.7428  0.7428  0.7892  0.7259  0.7259  0.5257  0.3747
  0.3747  0.2872  0.2392  0.2392  0.1323  0.1323  0.0610  0.0610  0.0653  0.0653
  0.0023  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.79390327
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.59666927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99400729
  PAW double counting   =      7163.30434334    -7179.71710973
  entropy T*S    EENTRO =        -0.00422242
  eigenvalues    EBANDS =     -1018.43447098
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32232042 eV

  energy without entropy =     -155.31809799  energy(sigma->0) =     -155.32020920


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8289
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     15.5681: real time     15.6844
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1525: real time      1.1600
    MIXING:  cpu time      0.1055: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     17.6571: real time     17.7873

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.8059644E-04  (-0.6086383E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2856135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859514     -1.925650 electrons x Angstroem
 Tr[quadrupol]      -968.113902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225391 eV
 added-field ion interaction         16.222088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45129E-01    rms(broyden)= 0.45129E-01
  rms(prec ) = 0.50086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1774
  4.5052  3.4642  3.4642  2.6218  2.6218  1.4751  2.4694  2.4694  2.4227  2.4227
  1.1107  1.7915  1.5152  1.5152  1.5903  1.5903  0.6510  1.0810  1.0810  1.0711
  1.0711  0.7720  0.7720  0.7970  0.7970  0.7739  0.7739  0.7627  0.5879  0.4620
  0.4620  0.3865  0.2143  0.2143  0.2371  0.2371  0.1120  0.1120  0.0540  0.0540
  0.0314  0.0001  0.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.68504375
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.43992973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99984806
  PAW double counting   =      7164.32771543    -7180.74035674
  entropy T*S    EENTRO =        -0.00334961
  eigenvalues    EBANDS =     -1018.48910906
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32223982 eV

  energy without entropy =     -155.31889021  energy(sigma->0) =     -155.32056501


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.8209: real time      0.8252
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     16.5182: real time     16.6526
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1564: real time      1.1634
    MIXING:  cpu time      0.1090: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time     18.6122: real time     18.7592

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.4103375E-03  (-0.2304051E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2820585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857746     -1.921689 electrons x Angstroem
 Tr[quadrupol]      -968.085560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224464 eV
 added-field ion interaction         16.188713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37683E-01    rms(broyden)= 0.37683E-01
  rms(prec ) = 0.40024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1650
  4.2287  3.6578  3.6578  2.1445  2.1445  1.3751  2.3997  2.3997  2.4315  2.3672
  1.1185  1.1185  1.7736  1.7736  1.7216  1.5913  1.5913  1.0560  1.0560  0.4777
  0.4777  1.1161  1.1161  0.6268  0.6268  0.8613  0.8613  0.7568  0.7568  0.7633
  0.4862  0.4862  0.5733  0.5733  0.2868  0.2868  0.1526  0.0946  0.0946  0.0385
  0.0550  0.0550  0.0067  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.65259550
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41551.60131801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00421310
  PAW double counting   =      7164.98389905    -7181.39634220
  entropy T*S    EENTRO =        -0.00415942
  eigenvalues    EBANDS =     -1018.29861557
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32182948 eV

  energy without entropy =     -155.31767006  energy(sigma->0) =     -155.31974977


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     15.4471: real time     15.5624
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1526: real time      1.1596
    MIXING:  cpu time      0.1054: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     17.5351: real time     17.6630

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3699045E-03  (-0.1120524E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2726200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855333     -1.916283 electrons x Angstroem
 Tr[quadrupol]      -968.006927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223203 eV
 added-field ion interaction         16.143176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45447E-01    rms(broyden)= 0.45447E-01
  rms(prec ) = 0.50826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2042
  5.4103  2.2820  2.2820  3.1343  3.1343  2.9162  2.4570  2.4570  2.1822  1.9787
  1.9787  1.6036  1.6036  1.5536  1.4752  1.1283  1.1283  0.9718  0.9718  0.9318
  0.3812  0.3812  0.5603  0.5603  0.7140  0.7140  0.2897  0.6893  0.6427  0.4284
  0.4284  0.0388  0.0346  0.0346  0.0183  0.0183  0.1134  0.1134  0.2135  0.2135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.60831879
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.78148944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02809600
  PAW double counting   =      7168.33313638    -7184.74359277
  entropy T*S    EENTRO =        -0.00554204
  eigenvalues    EBANDS =     -1017.09902439
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32219939 eV

  energy without entropy =     -155.31665735  energy(sigma->0) =     -155.31942837


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.8205: real time      0.8252
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time     15.7196: real time     15.8363
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1533: real time      1.1602
    MIXING:  cpu time      0.0967: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     17.8156: real time     17.9447

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1991384E-03  (-0.2391365E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2714989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858418     -1.923193 electrons x Angstroem
 Tr[quadrupol]      -968.019675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224816 eV
 added-field ion interaction         16.201389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46077E-01    rms(broyden)= 0.46077E-01
  rms(prec ) = 0.52658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2440
  7.1301  4.0841  2.5015  2.5015  2.6304  2.6304  2.4602  2.4602  2.2071  1.9965
  1.9965  1.5533  1.5533  1.6194  1.3620  1.2197  1.2197  0.4741  0.4741  0.8954
  0.8954  0.6080  0.6080  0.8620  0.7138  0.7138  0.6757  0.6445  0.6445  0.1951
  0.4369  0.0664  0.0181  0.0181  0.0184  0.0581  0.0581  0.1346  0.1346  0.2324
  0.2986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.66491979
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.79248460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02955101
  PAW double counting   =      7168.72534558    -7185.13540741
  entropy T*S    EENTRO =        -0.00552253
  eigenvalues    EBANDS =     -1017.14630016
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32200025 eV

  energy without entropy =     -155.31647771  energy(sigma->0) =     -155.31923898


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.8230: real time      0.8283
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     16.6764: real time     16.8039
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1590
    MIXING:  cpu time      0.1052: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     18.7622: real time     18.9027

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.6017283E-03  (-0.6288793E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2699392 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861168     -1.929355 electrons x Angstroem
 Tr[quadrupol]      -968.049475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226259 eV
 added-field ion interaction         16.253296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50100E-01    rms(broyden)= 0.50100E-01
  rms(prec ) = 0.58283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2422
  7.4534  3.8534  3.4370  2.2619  2.2619  2.6111  2.3286  2.3286  2.1475  2.0767
  2.0767  1.5621  1.5621  1.6020  1.4783  0.5172  0.5172  0.3867  1.1398  1.1398
  0.6087  0.6087  0.8593  0.8593  0.9141  0.7197  0.7197  0.6957  0.6957  0.6443
  0.6443  0.3489  0.3489  0.0398  0.0398  0.0342  0.0056  0.0167  0.1217  0.1217
  0.2151  0.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.71538403
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.18635109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.03275759
  PAW double counting   =      7168.80710697    -7185.21693461
  entropy T*S    EENTRO =        -0.00573625
  eigenvalues    EBANDS =     -1016.80672670
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32260198 eV

  energy without entropy =     -155.31686573  energy(sigma->0) =     -155.31973385


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.8256: real time      0.8305
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     15.5678: real time     15.6919
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1507: real time      1.1595
    MIXING:  cpu time      0.1049: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time     17.6545: real time     17.7930

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.4512389E-03  (-0.2852683E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862908     -1.933253 electrons x Angstroem
 Tr[quadrupol]      -968.065625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227174 eV
 added-field ion interaction         16.286132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42554E-01    rms(broyden)= 0.42554E-01
  rms(prec ) = 0.48945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2445
  7.5277  3.5614  3.5614  2.0969  2.0969  2.5120  2.4198  2.4198  2.1943  2.1943
  2.0830  1.6391  1.6391  1.6012  0.6078  1.3982  0.9093  0.9093  1.1134  1.1134
  0.9684  0.9684  0.6619  0.6619  0.8798  0.7309  0.7309  0.7465  0.6445  0.6445
  0.3403  0.3403  0.4926  0.1323  0.1323  0.0569  0.0390  0.0390  0.0158  0.0158
  0.3153  0.1554  0.2022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.74730430
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.08465734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.03271685
  PAW double counting   =      7168.88430725    -7185.29442853
  entropy T*S    EENTRO =        -0.00501533
  eigenvalues    EBANDS =     -1016.94027600
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32215074 eV

  energy without entropy =     -155.31713541  energy(sigma->0) =     -155.31964307


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.8222: real time      0.8269
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     14.3493: real time     14.4619
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1523: real time      1.1601
    MIXING:  cpu time      0.1115: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     16.4425: real time     16.5682

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1666813E-02  (-0.1393116E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2729279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863149     -1.933793 electrons x Angstroem
 Tr[quadrupol]      -968.071908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227301 eV
 added-field ion interaction         16.290683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39955E-01    rms(broyden)= 0.39955E-01
  rms(prec ) = 0.45311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2442
  7.2777  3.2638  3.2638  1.4728  1.4728  2.4861  2.4861  2.5386  2.3664  2.3664
  1.4964  1.4964  1.7248  1.7248  0.7776  1.8404  1.6720  1.2172  1.2172  1.3024
  1.3024  0.9896  0.9896  0.8754  0.8754  0.7178  0.7178  0.7080  0.7080  0.6301
  0.5116  0.5116  0.3019  0.3019  0.3596  0.0418  0.0418  0.0133  0.0133  0.0299
  0.1388  0.1388  0.1613  0.2037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.75172848
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.05601160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.03109240
  PAW double counting   =      7168.58117106    -7184.99133915
  entropy T*S    EENTRO =        -0.00488228
  eigenvalues    EBANDS =     -1016.97014091
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32048392 eV

  energy without entropy =     -155.31560165  energy(sigma->0) =     -155.31804279


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.8208: real time      0.8257
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     15.6962: real time     15.8170
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1505: real time      1.1576
    MIXING:  cpu time      0.0997: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     17.7774: real time     17.9108

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4466781E-03  (-0.1880495E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2708568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864410     -1.936617 electrons x Angstroem
 Tr[quadrupol]      -968.079358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227965 eV
 added-field ion interaction         16.314475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45710E-01    rms(broyden)= 0.45710E-01
  rms(prec ) = 0.53089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1830
  4.8635  3.3522  3.3522  3.0435  2.6900  2.2399  2.2399  2.3948  2.3948  1.0306
  1.7632  1.5822  1.5822  1.4287  1.2587  1.2587  1.0121  1.0121  0.7529  0.7529
  0.9584  0.9584  0.6766  0.6766  0.7444  0.5738  0.5738  0.3233  0.3233  0.1316
  0.2061  0.2061  0.3208  0.2278  0.1522  0.1522  0.0269  0.0269  0.0029  0.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.77485603
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.17788335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.03219204
  PAW double counting   =      7168.62421395    -7185.03380294
  entropy T*S    EENTRO =        -0.00545273
  eigenvalues    EBANDS =     -1016.87295168
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32093060 eV

  energy without entropy =     -155.31547787  energy(sigma->0) =     -155.31820424


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8286
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     14.9019: real time     15.0169
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1588
    MIXING:  cpu time      0.1007: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time     16.9850: real time     17.1139

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4323012E-02  (-0.6383388E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2654640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867220     -1.942914 electrons x Angstroem
 Tr[quadrupol]      -968.108761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229450 eV
 added-field ion interaction         16.367520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69083E-01    rms(broyden)= 0.69083E-01
  rms(prec ) = 0.82379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  6.0822  3.6899  3.6899  3.1062  2.3963  2.3963  1.7566  1.7566  1.9387  1.9387
  1.7856  1.7856  0.7842  1.6757  0.9484  0.9484  1.0205  1.0205  1.0966  1.0966
  1.0386  1.0386  0.3923  0.5526  0.5526  0.8470  0.6975  0.6219  0.6219  0.5425
  0.5425  0.3329  0.1972  0.1712  0.1712  0.0800  0.0800  0.0477  0.0078  0.0078
  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.82641592
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.21367777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.02861348
  PAW double counting   =      7167.92514775    -7184.33408233
  entropy T*S    EENTRO =        -0.00643897
  eigenvalues    EBANDS =     -1016.88912979
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32525361 eV

  energy without entropy =     -155.31881465  energy(sigma->0) =     -155.32203413


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.8211: real time      0.8262
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     16.6397: real time     16.7830
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1551: real time      1.1624
    MIXING:  cpu time      0.1020: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     18.7259: real time     18.8823

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.5086003E-02  (-0.1490807E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2795138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869033     -1.946975 electrons x Angstroem
 Tr[quadrupol]      -968.130865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230410 eV
 added-field ion interaction         16.401732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29791E-01    rms(broyden)= 0.29790E-01
  rms(prec ) = 0.32342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  5.6075  4.8802  3.0044  2.7463  2.7463  2.3668  2.3668  2.3595  1.1487  1.9237
  1.9237  1.7142  1.4490  1.4490  1.2775  1.2775  1.1202  1.1202  0.9553  0.9553
  1.0373  1.0373  0.6578  0.6578  0.8780  0.5496  0.5496  0.6897  0.6897  0.5983
  0.5983  0.3320  0.1848  0.1848  0.1936  0.0977  0.0977  0.1038  0.0518  0.0052
  0.0052  0.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85966844
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.49081239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.01806092
  PAW double counting   =      7167.11390351    -7183.52417576
  entropy T*S    EENTRO =        -0.00455086
  eigenvalues    EBANDS =     -1017.63015955
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32016761 eV

  energy without entropy =     -155.31561675  energy(sigma->0) =     -155.31789218


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.8263: real time      0.8315
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     14.4992: real time     14.6095
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1543: real time      1.1617
    MIXING:  cpu time      0.1066: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     16.5955: real time     16.7190

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2002948E-02  (-0.1715805E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2747077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874505     -1.959235 electrons x Angstroem
 Tr[quadrupol]      -968.187785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233321 eV
 added-field ion interaction         16.505011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32098E-01    rms(broyden)= 0.32098E-01
  rms(prec ) = 0.36624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2364
  5.6606  5.1682  3.0535  1.3062  2.5847  2.5847  1.8726  1.8726  2.3936  2.2431
  2.2431  1.6205  1.6205  1.7184  1.0857  1.0857  1.3308  1.3308  1.0914  1.0914
  0.7594  0.7594  1.0403  1.0403  0.8767  0.8767  0.8031  0.5409  0.5409  0.5587
  0.5615  0.5615  0.3312  0.2229  0.2229  0.1863  0.0676  0.0676  0.0576  0.0240
  0.0240  0.0007  0.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.96003633
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.53124161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.01450163
  PAW double counting   =      7167.04101081    -7183.45107963
  entropy T*S    EENTRO =        -0.00495168
  eigenvalues    EBANDS =     -1017.68834449
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32217056 eV

  energy without entropy =     -155.31721888  energy(sigma->0) =     -155.31969472


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.8241: real time      0.8289
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     15.5597: real time     15.6792
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1512: real time      1.1588
    MIXING:  cpu time      0.1090: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time     17.6519: real time     17.7846

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5795836E-02  (-0.6777288E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2691844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881477     -1.974856 electrons x Angstroem
 Tr[quadrupol]      -968.250020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237056 eV
 added-field ion interaction         16.636606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50013E-01    rms(broyden)= 0.50013E-01
  rms(prec ) = 0.59704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  5.4456  5.4456  3.2744  3.2744  2.9534  2.0756  2.0756  2.5093  2.5093  2.1105
  2.1105  0.6829  1.5449  1.5449  1.4300  1.4300  1.2951  1.2951  1.2132  1.2132
  0.8430  0.8430  1.0114  1.0114  0.8840  0.8840  0.8154  0.5588  0.5588  0.5670
  0.5670  0.5963  0.5524  0.3280  0.3280  0.1456  0.1456  0.1607  0.0589  0.0589
  0.0738  0.0227  0.0227  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.08789541
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.27205382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00886404
  PAW double counting   =      7166.37598170    -7182.78516663
  entropy T*S    EENTRO =        -0.00613031
  eigenvalues    EBANDS =     -1018.07525487
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32796639 eV

  energy without entropy =     -155.32183609  energy(sigma->0) =     -155.32490124


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.8264: real time      0.8311
    SETDIJ:  cpu time      0.2455: real time      0.2464
     EDDAV:  cpu time     15.1673: real time     15.3395
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1589: real time      1.1666
    MIXING:  cpu time      0.1039: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     17.5025: real time     17.6886

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.8469716E-03  (-0.3695478E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2701004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880704     -1.973123 electrons x Angstroem
 Tr[quadrupol]      -968.241153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236641 eV
 added-field ion interaction         16.622004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46419E-01    rms(broyden)= 0.46419E-01
  rms(prec ) = 0.55223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2633
  4.7862  4.7862  3.7150  3.1243  2.4553  2.4553  2.6230  2.6230  2.1868  1.9383
  1.8528  1.8528  0.7238  1.0394  1.0394  1.2514  1.2514  1.1375  1.1375  0.7984
  0.7984  0.4250  0.4250  0.1101  0.1053  0.1053  0.0130  0.0124  0.0124  0.1797
  0.1797  0.1714  0.8235  0.8235  0.4498  0.4498  0.7436  0.7436  0.5381  0.6462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.07370979
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.22967393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00899583
  PAW double counting   =      7166.46060124    -7182.86986426
  entropy T*S    EENTRO =        -0.00592946
  eigenvalues    EBANDS =     -1018.10285672
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32711942 eV

  energy without entropy =     -155.32118996  energy(sigma->0) =     -155.32415469


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.8216: real time      0.8266
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     15.4390: real time     15.5577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.6163: real time      1.6247
    MIXING:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     17.9815: real time     18.1143

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3172012E-02  (-0.2542851E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2669795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890144     -1.994272 electrons x Angstroem
 Tr[quadrupol]      -968.373177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241741 eV
 added-field ion interaction         16.800170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60842E-01    rms(broyden)= 0.60842E-01
  rms(prec ) = 0.72864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  5.1627  4.2825  4.2825  3.0952  2.4959  2.4959  2.5738  2.5738  2.2624  0.8618
  1.9030  1.9030  1.5093  1.5093  1.4168  1.2876  1.2876  0.9678  0.9678  0.8077
  0.8077  0.8800  0.8800  0.0580  0.0580  0.1183  0.1183  0.0081  0.0081  0.1789
  0.1789  0.4375  0.4375  0.1722  0.6492  0.6492  0.7269  0.4684  0.4684  0.5997
  0.5997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.24677585
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.59617486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00216924
  PAW double counting   =      7165.55070834    -7181.96056699
  entropy T*S    EENTRO =        -0.00634668
  eigenvalues    EBANDS =     -1017.90475441
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33029143 eV

  energy without entropy =     -155.32394475  energy(sigma->0) =     -155.32711809


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.8219: real time      0.8267
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     14.6321: real time     14.7417
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1562: real time      1.1633
    MIXING:  cpu time      0.1048: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time     16.7246: real time     16.8469

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.9533456E-02  (-0.1399191E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2631150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894731     -2.004550 electrons x Angstroem
 Tr[quadrupol]      -968.425581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244239 eV
 added-field ion interaction         16.886757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78251E-01    rms(broyden)= 0.78251E-01
  rms(prec ) = 0.94453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2893
  5.5221  4.0344  4.0344  3.8047  2.7706  2.7706  2.6607  2.4520  2.4520  0.8655
  1.8995  1.8995  1.5927  1.3971  1.3971  0.9562  0.9562  1.1645  1.1645  1.0100
  1.0100  0.8112  0.8112  0.4710  0.4710  0.0570  0.0570  0.1288  0.1288  0.0051
  0.0051  0.1836  0.1836  0.9368  0.1702  0.4487  0.4487  0.6121  0.6121  0.6708
  0.6708  0.4522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.33086464
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.58558358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00083867
  PAW double counting   =      7165.61818908    -7182.02746370
  entropy T*S    EENTRO =        -0.00623436
  eigenvalues    EBANDS =     -1018.00833372
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33982489 eV

  energy without entropy =     -155.33359053  energy(sigma->0) =     -155.33670771


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.8224: real time      0.8273
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     16.1144: real time     16.2364
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1612
    MIXING:  cpu time      0.1049: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     18.2050: real time     18.3403

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1084917E-02  (-0.3917471E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2635423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896612     -2.008764 electrons x Angstroem
 Tr[quadrupol]      -968.466309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245267 eV
 added-field ion interaction         16.922252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78487E-01    rms(broyden)= 0.78487E-01
  rms(prec ) = 0.94226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  5.5088  4.2380  4.2380  4.0506  2.6118  2.6118  2.7054  2.3944  2.3944  0.8150
  1.8353  1.8353  1.7034  1.5930  1.4463  1.4463  1.0480  1.0480  1.1385  1.1385
  0.1956  0.7276  0.7276  0.8938  0.8938  0.8019  0.8019  0.8859  0.4887  0.4887
  0.0902  0.0902  0.0236  0.0001  0.0110  0.1766  0.1766  0.4260  0.4260  0.4420
  0.6037  0.6827  0.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.36533129
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.47102286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99633544
  PAW double counting   =      7165.08084014    -7181.49024143
  entropy T*S    EENTRO =        -0.00616562
  eigenvalues    EBANDS =     -1018.15388486
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34090981 eV

  energy without entropy =     -155.33474419  energy(sigma->0) =     -155.33782700


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.8218: real time      0.8269
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     16.2254: real time     16.3741
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1564: real time      1.1634
    MIXING:  cpu time      0.1120: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time     18.3232: real time     18.4847

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.6684014E-03  (-0.6329005E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2638408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896900     -2.009409 electrons x Angstroem
 Tr[quadrupol]      -968.478067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245424 eV
 added-field ion interaction         16.927687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76963E-01    rms(broyden)= 0.76963E-01
  rms(prec ) = 0.92462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3229
  6.4791  4.2996  4.2996  4.2385  2.5019  2.5019  2.6833  2.4018  2.4018  0.9149
  1.9166  1.9166  1.5677  1.5677  1.6587  1.5932  1.0321  1.0321  1.1225  1.1225
  0.2587  0.9728  0.9728  0.7968  0.7968  0.8986  0.4905  0.4905  0.7206  0.7206
  0.0548  0.1804  0.1804  0.0001  0.0308  0.0308  0.1789  0.1789  0.7111  0.3988
  0.3988  0.6112  0.4220  0.4592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.37060928
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.61389768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99719504
  PAW double counting   =      7165.21882993    -7181.62828620
  entropy T*S    EENTRO =        -0.00623958
  eigenvalues    EBANDS =     -1018.01635029
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34024141 eV

  energy without entropy =     -155.33400183  energy(sigma->0) =     -155.33712162


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8278
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     14.3573: real time     14.4644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1514: real time      1.1586
    MIXING:  cpu time      0.1000: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     16.4396: real time     16.5591

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2936963E-03  (-0.5556418E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2639903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897897     -2.011642 electrons x Angstroem
 Tr[quadrupol]      -968.499745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245970 eV
 added-field ion interaction         16.946499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76693E-01    rms(broyden)= 0.76693E-01
  rms(prec ) = 0.92027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2948
  3.9421  3.9421  3.6489  3.6489  2.9907  2.5457  2.4161  2.4161  2.1033  2.1033
  2.0402  0.5935  1.8052  1.0642  1.0642  1.5119  1.3179  1.3179  1.1218  1.1218
  1.1253  0.4803  0.4803  0.5957  0.5957  0.0841  0.0841  0.0043  0.0186  0.3076
  0.3076  0.1660  0.7615  0.7615  0.7799  0.3287  0.6012  0.6012  0.4969  0.4969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.38887544
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.70258624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99639926
  PAW double counting   =      7165.14662520    -7181.55610460
  entropy T*S    EENTRO =        -0.00622134
  eigenvalues    EBANDS =     -1017.94542089
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34053510 eV

  energy without entropy =     -155.33431376  energy(sigma->0) =     -155.33742443


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.8299: real time      0.8346
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     14.7627: real time     14.8761
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1533: real time      1.1609
    MIXING:  cpu time      0.0999: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     16.8538: real time     16.9801

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.6868715E-02  (-0.6947088E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2637484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921414     -2.064330 electrons x Angstroem
 Tr[quadrupol]      -968.873726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259024 eV
 added-field ion interaction         17.390355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88664E-01    rms(broyden)= 0.88664E-01
  rms(prec ) = 0.10397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2546
  4.5245  3.6684  3.2753  2.6055  2.6055  2.5710  2.5710  1.4733  1.4733  0.7914
  2.2699  2.1534  1.9971  1.9971  1.6646  1.6646  0.3947  0.3947  1.3918  1.1396
  1.1396  1.1039  0.8310  0.8310  0.8260  0.8260  0.5868  0.5868  0.2952  0.2952
  0.0820  0.0820  0.0041  0.0133  0.1344  0.7464  0.6450  0.4899  0.4899  0.4015
  0.4015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81967740
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41553.24283547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99317774
  PAW double counting   =      7162.67212052    -7179.07989428
  entropy T*S    EENTRO =        -0.00491016
  eigenvalues    EBANDS =     -1017.84263765
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34740382 eV

  energy without entropy =     -155.34249366  energy(sigma->0) =     -155.34494874


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.8329: real time      0.8377
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     15.0289: real time     15.1447
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1493: real time      1.1577
    MIXING:  cpu time      0.1015: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     17.1155: real time     17.2455

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.5107779E-02  (-0.7560318E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2645502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.914787     -2.049482 electrons x Angstroem
 Tr[quadrupol]      -968.753635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255311 eV
 added-field ion interaction         17.265276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85964E-01    rms(broyden)= 0.85964E-01
  rms(prec ) = 0.10044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2848
  4.6601  3.6944  3.6944  2.7830  2.7830  2.6219  2.6219  1.8195  1.8195  0.5979
  2.0428  2.0428  1.8785  1.8785  1.8442  1.8442  1.3961  1.0026  1.0026  1.1602
  1.1602  1.1919  0.6382  0.6382  0.0354  0.0489  0.0489  0.0021  0.3266  0.3266
  0.8218  0.8218  0.7371  0.7371  0.5218  0.5218  0.5245  0.5245  0.4075  0.4075
  0.1459  0.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.69831098
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.94208554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99278914
  PAW double counting   =      7162.65716480    -7179.06572198
  entropy T*S    EENTRO =        -0.00502627
  eigenvalues    EBANDS =     -1018.01562526
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34229604 eV

  energy without entropy =     -155.33726977  energy(sigma->0) =     -155.33978291


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.8246: real time      0.8306
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     15.6892: real time     15.8361
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1519: real time      1.1613
    MIXING:  cpu time      0.1083: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time     17.7810: real time     17.9442

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.9224205E-03  (-0.5275335E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2639331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907843     -2.033925 electrons x Angstroem
 Tr[quadrupol]      -968.635966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251449 eV
 added-field ion interaction         17.134214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88730E-01    rms(broyden)= 0.88730E-01
  rms(prec ) = 0.10346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3102
  4.6297  4.1185  4.1185  2.6646  2.6646  2.3465  2.3465  1.8732  1.8732  2.2206
  2.2206  2.2761  1.9382  1.8286  1.8286  1.5764  1.5764  0.3853  1.2643  1.2643
  0.1535  0.1535  0.8919  0.8919  0.9817  0.9817  0.0103  0.0044  0.1885  0.1885
  0.6633  0.6633  0.8486  0.8486  0.2435  0.2435  0.1702  0.4104  0.4104  0.4758
  0.6293  0.6293  0.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.57111062
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.59545144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99467650
  PAW double counting   =      7162.77017411    -7179.17863663
  entropy T*S    EENTRO =        -0.00482780
  eigenvalues    EBANDS =     -1018.23631706
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34137362 eV

  energy without entropy =     -155.33654581  energy(sigma->0) =     -155.33895972


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.8262: real time      0.8313
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     14.6141: real time     14.7211
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1542: real time      1.1615
    MIXING:  cpu time      0.1072: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time     16.7101: real time     16.8301

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1058831E-02  (-0.3955214E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2638939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910295     -2.039420 electrons x Angstroem
 Tr[quadrupol]      -968.673753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252810 eV
 added-field ion interaction         17.180504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89675E-01    rms(broyden)= 0.89675E-01
  rms(prec ) = 0.10442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3134
  5.1080  4.1196  4.1196  2.8193  1.8866  1.8866  2.3270  2.3270  2.5917  2.4579
  2.2482  2.2482  2.1737  0.5355  1.7223  1.7223  1.7351  1.4144  1.1593  1.1593
  1.0622  1.0622  1.0533  0.2924  0.2924  0.0495  0.0085  0.0094  0.1031  0.1031
  0.6810  0.6810  0.7922  0.7922  0.3629  0.3629  0.2252  0.8435  0.4302  0.4302
  0.6389  0.6389  0.6966  0.4161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61604062
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.71580960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99392799
  PAW double counting   =      7162.66798527    -7179.07643104
  entropy T*S    EENTRO =        -0.00476194
  eigenvalues    EBANDS =     -1018.16128183
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34243245 eV

  energy without entropy =     -155.33767051  energy(sigma->0) =     -155.34005148


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.8265: real time      0.8310
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     15.4231: real time     15.5616
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1536: real time      1.1608
    MIXING:  cpu time      0.1044: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     17.5162: real time     17.6670

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.4829312E-02  (-0.1426000E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2649600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902863     -2.022769 electrons x Angstroem
 Tr[quadrupol]      -968.561652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248699 eV
 added-field ion interaction         17.040232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83195E-01    rms(broyden)= 0.83195E-01
  rms(prec ) = 0.97181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3263
  4.8080  4.8080  2.9908  2.9908  2.5507  2.5507  1.8885  1.8885  2.3471  2.3471
  0.5105  1.9900  1.7773  1.7773  1.7202  1.5652  1.5652  1.3160  1.3160  0.7635
  0.7635  1.1804  1.0086  0.7466  0.7466  0.2756  0.2756  0.0181  0.0289  0.0289
  0.0213  0.1004  0.3835  0.3835  0.3321  0.7574  0.7574  0.6369  0.6369  0.4967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47987959
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41552.20083901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99398589
  PAW double counting   =      7162.87315427    -7179.28159837
  entropy T*S    EENTRO =        -0.00511174
  eigenvalues    EBANDS =     -1018.53497184
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33760314 eV

  energy without entropy =     -155.33249140  energy(sigma->0) =     -155.33504727


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.8207: real time      0.8259
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     14.8957: real time     15.0080
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1521: real time      1.1588
    MIXING:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     16.9763: real time     17.1011

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.2308448E-01  (-0.7595875E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2753057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866123     -1.940456 electrons x Angstroem
 Tr[quadrupol]      -967.986197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228870 eV
 added-field ion interaction         16.346811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41182E-01    rms(broyden)= 0.41182E-01
  rms(prec ) = 0.45194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3382
  4.8478  4.8478  2.9050  2.9050  2.1055  2.1055  2.6489  2.5750  2.4072  2.4072
  1.8934  1.8934  1.5913  1.5913  1.7161  1.7161  1.6217  0.4338  1.2880  1.1004
  1.1004  0.7117  0.7117  0.7438  0.7438  0.2787  0.2787  0.0521  0.0521  0.0027
  0.0687  0.1631  0.3599  0.3599  0.8709  0.8709  0.6942  0.6942  0.3661  0.5997
  0.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.80628723
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.83092473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00509210
  PAW double counting   =      7165.51553399    -7181.92464720
  entropy T*S    EENTRO =        -0.00397201
  eigenvalues    EBANDS =     -1020.21978612
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31451866 eV

  energy without entropy =     -155.31054665  energy(sigma->0) =     -155.31253265


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.8253: real time      0.8300
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     15.5830: real time     15.7004
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1529: real time      1.1602
    MIXING:  cpu time      0.1034: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     17.6711: real time     17.8012

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1201513E-02  (-0.2145424E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2727367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873839     -1.957744 electrons x Angstroem
 Tr[quadrupol]      -968.048363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232966 eV
 added-field ion interaction         16.492451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53067E-01    rms(broyden)= 0.53067E-01
  rms(prec ) = 0.58780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3557
  5.0844  5.0844  2.8796  2.7752  2.7752  2.3343  2.3343  2.5811  2.4995  2.4995
  2.0700  2.0700  1.6012  1.6012  1.6792  1.6321  1.6321  0.3834  1.3142  1.1986
  0.7489  0.7489  0.0537  0.0537  0.0035  0.3012  0.3012  0.0765  0.9892  0.8884
  0.8884  0.7563  0.7563  0.2104  0.3500  0.3500  0.6656  0.6656  0.4589  0.4589
  0.5718  0.6123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.94783126
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.73504812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00452461
  PAW double counting   =      7165.04743065    -7181.45618080
  entropy T*S    EENTRO =        -0.00403905
  eigenvalues    EBANDS =     -1020.45813681
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31572017 eV

  energy without entropy =     -155.31168112  energy(sigma->0) =     -155.31370064


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8277
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.9613: real time     16.0961
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1541: real time      1.1610
    MIXING:  cpu time      0.1064: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time     18.0533: real time     18.2002

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1904013E-03  (-0.3488233E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2711389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874432     -1.959071 electrons x Angstroem
 Tr[quadrupol]      -968.032113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233282 eV
 added-field ion interaction         16.503632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58590E-01    rms(broyden)= 0.58589E-01
  rms(prec ) = 0.65708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3735
  5.4573  5.4573  2.5219  2.5219  2.9884  2.7147  2.7147  2.6115  2.4603  2.4603
  2.1797  1.9857  1.7447  1.7447  1.6671  1.6671  1.6813  1.3497  1.3497  0.2983
  0.2983  0.8079  0.8079  0.2166  0.2166  0.0283  0.0072  0.0526  0.2422  0.2422
  0.7911  0.7911  0.9684  0.8567  0.8567  0.2529  0.4276  0.4276  0.6566  0.6566
  0.5608  0.6836  0.6366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.95869616
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.61963846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00659303
  PAW double counting   =      7164.78174320    -7181.19019482
  entropy T*S    EENTRO =        -0.00445102
  eigenvalues    EBANDS =     -1020.58617593
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31552977 eV

  energy without entropy =     -155.31107875  energy(sigma->0) =     -155.31330426


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.8225: real time      0.8272
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     15.8675: real time     15.9851
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1564: real time      1.1643
    MIXING:  cpu time      0.1114: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time     17.9656: real time     18.0969

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1969532E-02  (-0.7380000E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2729222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878697     -1.968626 electrons x Angstroem
 Tr[quadrupol]      -968.118922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235563 eV
 added-field ion interaction         16.584127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55324E-01    rms(broyden)= 0.55324E-01
  rms(prec ) = 0.60791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3930
  6.4120  4.9759  2.6204  2.6204  3.0007  2.6462  2.6462  2.6344  2.5330  2.5330
  2.2191  1.8176  1.8176  1.9215  0.4396  1.6618  1.6618  1.6446  1.3526  1.3526
  0.9962  0.9962  0.1836  0.4984  0.4984  0.9031  0.9031  0.0022  0.0009  0.0617
  0.2266  0.2266  0.1829  0.9927  0.7177  0.7177  0.3991  0.3991  0.7837  0.7837
  0.7378  0.5578  0.5439  0.4683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.03690994
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.79481833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.00205592
  PAW double counting   =      7164.89139071    -7181.30029315
  entropy T*S    EENTRO =        -0.00384145
  eigenvalues    EBANDS =     -1020.48680103
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31749930 eV

  energy without entropy =     -155.31365785  energy(sigma->0) =     -155.31557858


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.8195: real time      0.8237
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     15.7073: real time     15.8288
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1532: real time      1.1600
    MIXING:  cpu time      0.1012: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time     17.8005: real time     17.9336

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2313960E-02  (-0.1582979E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2752019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882346     -1.976803 electrons x Angstroem
 Tr[quadrupol]      -968.222142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237524 eV
 added-field ion interaction         16.653006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51841E-01    rms(broyden)= 0.51840E-01
  rms(prec ) = 0.55651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3921
  6.1066  4.5018  3.2182  3.2182  3.2224  2.5407  2.3385  2.3385  2.1938  1.9513
  1.9513  1.8435  1.8435  1.3803  1.3803  1.3939  1.3939  1.4140  1.2918  0.2812
  0.2812  0.8345  0.8345  0.8374  0.8374  0.4015  0.4015  0.8101  0.8101  0.7181
  0.7181  0.6658  0.0071  0.0071  0.3774  0.3774  0.4478  0.0836  0.2156  0.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10382775
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41550.07118816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99603519
  PAW double counting   =      7165.06501881    -7181.47483199
  entropy T*S    EENTRO =        -0.00334926
  eigenvalues    EBANDS =     -1020.27322369
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31981326 eV

  energy without entropy =     -155.31646400  energy(sigma->0) =     -155.31813863


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.8204: real time      0.8251
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.8573: real time     15.9781
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1531: real time      1.1615
    MIXING:  cpu time      0.1001: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time     17.9394: real time     18.0744

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.4020159E-02  (-0.2669969E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2670801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886913     -1.987035 electrons x Angstroem
 Tr[quadrupol]      -968.237025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239989 eV
 added-field ion interaction         16.739203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81008E-01    rms(broyden)= 0.81007E-01
  rms(prec ) = 0.91510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4152
  6.2694  4.5120  3.2020  3.2020  3.2897  2.5681  2.3736  2.3736  2.1833  2.0285
  2.0285  1.8026  1.8026  1.7686  1.4946  1.4946  1.1152  1.1152  1.4382  0.6013
  0.6013  0.9844  0.9844  1.2636  0.1289  0.1289  0.0089  0.0089  0.8488  0.8488
  0.1159  0.3170  0.3170  0.2498  0.4216  0.4216  0.8259  0.8259  0.7042  0.7042
  0.6512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18755967
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.99508538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99631549
  PAW double counting   =      7164.82467289    -7181.23293945
  entropy T*S    EENTRO =        -0.00456687
  eigenvalues    EBANDS =     -1020.43768784
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32383342 eV

  energy without entropy =     -155.31926655  energy(sigma->0) =     -155.32154999


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.9397: real time      0.9447
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time     14.3662: real time     14.4763
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1544: real time      1.1611
    MIXING:  cpu time      0.1010: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     16.5894: real time     16.7120

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.7379504E-02  (-0.3827606E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2663355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897875     -2.011592 electrons x Angstroem
 Tr[quadrupol]      -968.454784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245958 eV
 added-field ion interaction         16.946080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80496E-01    rms(broyden)= 0.80496E-01
  rms(prec ) = 0.92774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4307
  6.7468  4.6860  3.3251  3.1276  3.1276  2.5643  2.3744  2.3744  2.2323  2.0974
  2.0974  1.8943  1.7755  1.7755  1.5737  1.5737  0.9051  0.9051  1.1258  1.1258
  1.4387  1.2928  0.8794  0.8794  0.7708  0.7708  0.9652  0.8140  0.8140  0.1366
  0.1366  0.0074  0.0074  0.3322  0.3322  0.0968  0.4686  0.4686  0.2767  0.3966
  0.7444  0.6515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.38846822
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41550.41802900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.98508345
  PAW double counting   =      7164.57595222    -7180.98312833
  entropy T*S    EENTRO =        -0.00502788
  eigenvalues    EBANDS =     -1020.21242969
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33121292 eV

  energy without entropy =     -155.32618505  energy(sigma->0) =     -155.32869898


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.8252: real time      0.8297
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.2966: real time     15.4309
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1507: real time      1.1600
    MIXING:  cpu time      0.1085: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time     17.3894: real time     17.5384

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1492875E-03  (-0.1798636E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2717057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911810     -2.042813 electrons x Angstroem
 Tr[quadrupol]      -968.662391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253652 eV
 added-field ion interaction         17.209093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54518E-01    rms(broyden)= 0.54518E-01
  rms(prec ) = 0.61901E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4262
  6.1706  4.6717  3.2447  3.2447  3.3336  2.4212  2.4212  2.5173  2.4237  2.0682
  2.0682  2.0231  1.6625  1.6625  1.7352  1.7352  1.3116  1.3116  1.4802  0.9841
  0.9841  0.9632  0.9632  0.5551  0.5551  1.0219  1.0219  1.0802  0.1670  0.1670
  0.0063  0.0063  0.0532  0.2967  0.2967  0.3802  0.3802  0.2883  0.8331  0.8331
  0.6669  0.6669  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.64378771
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.80546640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.97115063
  PAW double counting   =      7164.57073380    -7180.97731431
  entropy T*S    EENTRO =        -0.00495201
  eigenvalues    EBANDS =     -1021.06690114
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33106364 eV

  energy without entropy =     -155.32611162  energy(sigma->0) =     -155.32858763


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.8275: real time      0.8343
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     14.2006: real time     14.3162
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      1.1553: real time      1.1631
    MIXING:  cpu time      0.1108: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time     16.3012: real time     16.4321

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.9966528E-04  (-0.2051233E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2713953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918457     -2.057704 electrons x Angstroem
 Tr[quadrupol]      -968.688795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257363 eV
 added-field ion interaction         17.334538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54386E-01    rms(broyden)= 0.54386E-01
  rms(prec ) = 0.62009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
  6.0857  4.7046  3.5601  3.2808  3.2808  2.5900  2.5900  2.4096  2.4096  1.3000
  1.3000  2.1011  2.1011  2.0465  1.6606  1.6606  1.7313  1.7313  1.5105  1.5105
  1.4669  0.8099  0.8099  0.9870  0.9870  1.2066  0.1186  0.1186  0.0050  0.0050
  0.1052  0.2516  0.3219  0.3219  0.4152  0.4152  0.7417  0.7417  0.8287  0.8287
  0.8853  0.8148  0.6130  0.6130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.76552063
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41549.06854640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.96545266
  PAW double counting   =      7163.90084017    -7180.30655082
  entropy T*S    EENTRO =        -0.00504651
  eigenvalues    EBANDS =     -1021.92053178
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33096397 eV

  energy without entropy =     -155.32591746  energy(sigma->0) =     -155.32844071


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      0.8418: real time      0.8469
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     15.6471: real time     15.7665
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1523: real time      1.1610
    MIXING:  cpu time      0.1052: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     17.7528: real time     17.8866

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1157650E-01  (-0.8139308E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2650938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.948812     -2.125713 electrons x Angstroem
 Tr[quadrupol]      -969.000376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274657 eV
 added-field ion interaction         17.907458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80744E-01    rms(broyden)= 0.80744E-01
  rms(prec ) = 0.95220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  4.3950  4.3950  3.3948  3.3948  2.7194  2.7194  2.4370  2.4370  2.3809  2.3809
  1.8485  1.8485  1.9329  1.8894  1.8894  1.0851  1.0851  1.1506  1.1506  1.3108
  1.3108  0.5888  0.5888  0.1330  0.1330  0.0118  0.0118  0.2024  0.3484  0.3484
  0.3095  1.1076  1.1076  0.7412  0.7412  0.9475  0.9475  0.7413  0.7413  0.5273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.32114722
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41548.59384418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95338055
  PAW double counting   =      7162.51056449    -7178.91452701
  entropy T*S    EENTRO =        -0.00544265
  eigenvalues    EBANDS =     -1022.95171698
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34254047 eV

  energy without entropy =     -155.33709782  energy(sigma->0) =     -155.33981915


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      0.8328: real time      0.8391
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     15.1597: real time     15.2764
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1534: real time      1.1619
    MIXING:  cpu time      0.0982: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     17.2529: real time     17.3860

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2393569E-02  (-0.9087162E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2649239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.956650     -2.143273 electrons x Angstroem
 Tr[quadrupol]      -969.045097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279213 eV
 added-field ion interaction         18.055389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81714E-01    rms(broyden)= 0.81714E-01
  rms(prec ) = 0.96375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4834
  4.5213  4.5213  3.8733  3.8733  2.9057  2.6649  2.6649  2.6058  2.3646  2.3646
  1.0144  1.0144  1.9456  1.9456  1.8992  1.8992  1.8532  1.4919  1.4919  1.3597
  1.3597  0.5742  0.5742  0.1556  0.1556  0.0110  0.0110  0.1784  0.3233  0.3233
  0.8036  0.8036  1.0856  1.0856  0.4775  0.5290  0.8730  0.8730  0.7992  0.7992
  0.7511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.46452191
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41547.39130741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94484017
  PAW double counting   =      7162.24346952    -7178.64666425
  entropy T*S    EENTRO =        -0.00537583
  eigenvalues    EBANDS =     -1024.29231623
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34493404 eV

  energy without entropy =     -155.33955821  energy(sigma->0) =     -155.34224612


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      0.8368: real time      0.8424
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     15.9824: real time     16.1082
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1523: real time      1.1605
    MIXING:  cpu time      0.1025: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     18.0833: real time     18.2237

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.3483254E-02  (-0.8496729E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2676682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.961390     -2.153891 electrons x Angstroem
 Tr[quadrupol]      -969.168844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281987 eV
 added-field ion interaction         18.144834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69399E-01    rms(broyden)= 0.69399E-01
  rms(prec ) = 0.81493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5053
  4.6487  4.6487  4.6532  4.6532  2.8196  2.6389  2.6389  2.6120  2.3552  2.3552
  1.9756  1.9756  0.9460  0.9460  1.8965  1.8965  1.8054  1.4799  1.4799  1.4263
  1.4263  0.1549  0.1549  0.0110  0.0110  0.5875  0.5875  0.1786  0.3473  0.3473
  0.9136  0.9136  1.0755  1.0755  0.4658  0.4658  0.8138  0.8138  0.9115  0.8535
  0.7270  0.5348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.55119346
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41547.10175487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94000380
  PAW double counting   =      7162.44646909    -7178.85053143
  entropy T*S    EENTRO =        -0.00577209
  eigenvalues    EBANDS =     -1024.65895682
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34145079 eV

  energy without entropy =     -155.33567869  energy(sigma->0) =     -155.33856474


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      0.8290: real time      0.8349
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     15.9385: real time     16.1020
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1556: real time      1.1631
    MIXING:  cpu time      0.1074: real time      0.1080
    --------------------------------------------
      LOOP:  cpu time     18.0395: real time     18.2171

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.2844356E-02  (-0.2938647E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2731720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.960777     -2.152518 electrons x Angstroem
 Tr[quadrupol]      -969.192087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281627 eV
 added-field ion interaction         18.133269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44325E-01    rms(broyden)= 0.44325E-01
  rms(prec ) = 0.50553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5111
  4.5561  4.5561  4.5473  4.5473  3.2387  1.1128  1.1128  2.6265  2.5292  2.3375
  2.3375  2.1025  2.1025  2.2351  2.2351  1.7934  1.7934  1.7728  1.2029  1.2029
  1.3769  1.3769  1.3761  0.9697  0.9697  0.5670  0.5670  0.1599  0.1599  0.0104
  0.0104  0.2955  0.2955  0.1740  0.9367  0.9367  0.7174  0.7174  0.8774  0.8283
  0.8283  0.5006  0.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.53998782
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.96078188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93937799
  PAW double counting   =      7162.72045884    -7179.12543202
  entropy T*S    EENTRO =        -0.00507277
  eigenvalues    EBANDS =     -1024.78504249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33860643 eV

  energy without entropy =     -155.33353366  energy(sigma->0) =     -155.33607005


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8356
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     15.0401: real time     15.1534
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1523: real time      1.1596
    MIXING:  cpu time      0.1127: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time     17.1466: real time     17.2730

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3405061E-02  (-0.1021515E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2683967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.963756     -2.159192 electrons x Angstroem
 Tr[quadrupol]      -969.223023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283376 eV
 added-field ion interaction         18.189491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64925E-01    rms(broyden)= 0.64925E-01
  rms(prec ) = 0.76420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4931
  4.6022  4.6022  4.3383  4.3383  3.2480  2.7039  1.1482  1.1482  2.5090  2.3417
  2.3417  2.3256  2.1429  2.1429  2.1165  2.1165  1.6801  1.6801  1.4812  1.4812
  1.2141  1.2141  1.3930  0.8213  0.8213  0.2156  0.2156  0.0031  0.0402  0.1119
  0.1498  0.3739  0.3739  0.3909  0.3909  1.0179  0.9510  0.9510  0.8236  0.8236
  0.8786  0.7002  0.7002  0.6309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.59446149
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.82917175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93652171
  PAW double counting   =      7162.61947274    -7179.02351986
  entropy T*S    EENTRO =        -0.00590597
  eigenvalues    EBANDS =     -1024.97176793
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34201149 eV

  energy without entropy =     -155.33610552  energy(sigma->0) =     -155.33905851


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      0.8278: real time      0.8325
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     14.6307: real time     14.7471
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1588
    MIXING:  cpu time      0.1008: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time     16.7198: real time     16.8483

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1801010E-02  (-0.1886080E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.964959     -2.161888 electrons x Angstroem
 Tr[quadrupol]      -969.273562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284084 eV
 added-field ion interaction         18.212203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41228E-01    rms(broyden)= 0.41228E-01
  rms(prec ) = 0.47704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4783
  4.4527  3.7645  3.7645  3.8743  2.3840  2.3840  2.5131  2.5131  2.5108  2.2767
  2.2767  1.1763  1.1763  2.1723  1.9648  1.7963  1.7963  0.5163  0.5163  1.4138
  1.4138  1.2477  1.2477  0.0081  0.1184  0.1184  0.1995  0.2528  0.7427  0.7427
  0.5401  0.5401  0.5070  0.5070  1.1626  0.8864  0.8864  0.9451  0.9451  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.61646531
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.50165979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93348662
  PAW double counting   =      7162.53282817    -7178.93722439
  entropy T*S    EENTRO =        -0.00528571
  eigenvalues    EBANDS =     -1025.31671878
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34021048 eV

  energy without entropy =     -155.33492478  energy(sigma->0) =     -155.33756763


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      0.8351: real time      0.8398
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     15.1739: real time     15.2879
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1526: real time      1.1603
    MIXING:  cpu time      0.1033: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     17.2694: real time     17.3966

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1152757E-02  (-0.4464929E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2728588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.960100     -2.151002 electrons x Angstroem
 Tr[quadrupol]      -969.237866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281231 eV
 added-field ion interaction         18.120498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45984E-01    rms(broyden)= 0.45984E-01
  rms(prec ) = 0.53059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4709
  4.3006  3.8451  3.8451  3.9693  2.5103  2.4411  2.4411  2.3020  2.3020  2.2705
  2.2705  2.2268  1.1684  1.1684  1.9740  1.7130  1.7130  1.5748  1.5748  1.2273
  1.2273  0.4274  0.4274  0.0080  0.1885  0.1885  0.1161  1.3196  1.1858  0.6940
  0.6940  1.0009  1.0009  0.8836  0.8836  0.5283  0.5283  0.4771  0.4771  0.4914
  0.7216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.52761362
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.92528019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93203287
  PAW double counting   =      7163.67283067    -7180.07764848
  entropy T*S    EENTRO =        -0.00533255
  eigenvalues    EBANDS =     -1024.80347727
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34136324 eV

  energy without entropy =     -155.33603069  energy(sigma->0) =     -155.33869696


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      0.8318: real time      0.8369
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     16.2534: real time     16.3772
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1539: real time      1.1608
    MIXING:  cpu time      0.1010: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     18.3476: real time     18.4839

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1465128E-02  (-0.2111147E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2711235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.962908     -2.157293 electrons x Angstroem
 Tr[quadrupol]      -969.260221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282878 eV
 added-field ion interaction         18.173497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51565E-01    rms(broyden)= 0.51565E-01
  rms(prec ) = 0.60843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
  4.7698  3.8766  3.6163  3.6163  2.5134  2.5134  2.5189  2.3729  2.3729  2.2123
  2.1424  2.1424  1.8784  1.8784  1.9569  1.1568  1.1568  1.5560  1.5560  1.2288
  1.2288  0.3557  0.3557  0.0084  0.6892  0.6892  0.1275  0.1913  0.1913  1.2055
  1.1807  0.4926  0.4926  0.9143  0.9143  0.4861  0.6113  0.6113  0.8757  0.8757
  0.5654  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.57896481
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.79556026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93053601
  PAW double counting   =      7163.64348733    -7180.04795560
  entropy T*S    EENTRO =        -0.00586327
  eigenvalues    EBANDS =     -1024.98433546
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34282837 eV

  energy without entropy =     -155.33696509  energy(sigma->0) =     -155.33989673


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      0.8313: real time      0.8361
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     13.4140: real time     13.5172
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1530: real time      1.1599
    MIXING:  cpu time      0.1090: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time     15.5152: real time     15.6312

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4300078E-03  (-0.7000385E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2711865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.962242     -2.155801 electrons x Angstroem
 Tr[quadrupol]      -969.248792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282487 eV
 added-field ion interaction         18.160930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51630E-01    rms(broyden)= 0.51630E-01
  rms(prec ) = 0.60814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4764
  4.6524  4.6524  3.6401  3.6401  2.7710  2.6184  2.4256  2.4256  2.4451  1.2813
  1.2813  2.2631  2.0903  2.0903  2.0308  1.9382  1.9382  1.5932  1.5932  1.1956
  1.1956  0.0161  0.1404  0.1404  1.2101  1.2101  1.0013  1.0013  0.8473  0.8473
  0.9595  0.9595  0.7005  0.7005  0.4389  0.4389  0.2085  0.2653  0.4563  0.4563
  0.5580  0.5580  0.6102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.56678899
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.77724891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93064995
  PAW double counting   =      7163.64629525    -7180.05074867
  entropy T*S    EENTRO =        -0.00583497
  eigenvalues    EBANDS =     -1024.99019808
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34239836 eV

  energy without entropy =     -155.33656339  energy(sigma->0) =     -155.33948088


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      0.8415: real time      0.8462
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.7289: real time     12.8266
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1516: real time      1.1606
    MIXING:  cpu time      0.1075: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time     14.8333: real time     14.9460

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4778037E-03  (-0.5993916E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2714270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.963168     -2.157875 electrons x Angstroem
 Tr[quadrupol]      -969.267277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283031 eV
 added-field ion interaction         18.178398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50104E-01    rms(broyden)= 0.50104E-01
  rms(prec ) = 0.59113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  4.9830  4.4828  3.7777  3.7777  2.7587  2.7587  2.5603  2.5603  2.5637  1.2831
  1.2831  2.2185  2.0804  2.0804  1.9880  1.9880  1.6562  1.6562  1.8161  1.2844
  1.2844  0.3102  0.3102  0.0101  0.2622  0.2622  0.1389  1.3774  1.3332  0.6846
  0.6846  1.1200  1.1200  0.4438  0.4438  0.5285  0.5285  0.9350  0.9350  0.7619
  0.7619  0.6370  0.6370  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.58371384
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.82407461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93028096
  PAW double counting   =      7163.61707752    -7180.02157393
  entropy T*S    EENTRO =        -0.00583188
  eigenvalues    EBANDS =     -1024.96036614
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34287616 eV

  energy without entropy =     -155.33704428  energy(sigma->0) =     -155.33996022


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8360
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     15.5578: real time     15.7007
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1591: real time      1.1684
    MIXING:  cpu time      0.1044: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     17.6598: real time     17.8186

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4177394E-02  (-0.4982863E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2678671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.967552     -2.167698 electrons x Angstroem
 Tr[quadrupol]      -969.324638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285613 eV
 added-field ion interaction         18.261147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68123E-01    rms(broyden)= 0.68123E-01
  rms(prec ) = 0.80949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5136
  4.6245  4.6245  3.8732  3.1909  3.1909  2.6369  2.6369  2.5695  2.4555  2.1088
  1.9435  1.9435  1.7776  1.7776  1.8479  1.8479  0.2815  0.2815  1.3455  1.3455
  0.9755  0.9755  0.0607  1.4925  1.4345  0.0207  0.2333  0.2333  0.3047  0.8130
  0.8130  0.9564  0.9564  1.0661  0.4341  0.6436  0.6436  0.7779  0.7779  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.66388004
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.95940955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92955311
  PAW double counting   =      7163.62463179    -7180.02879483
  entropy T*S    EENTRO =        -0.00603924
  eigenvalues    EBANDS =     -1024.90877296
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34705356 eV

  energy without entropy =     -155.34101432  energy(sigma->0) =     -155.34403394


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      0.8287: real time      0.8345
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     13.9206: real time     14.0367
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1605
    MIXING:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     16.0122: real time     16.1414

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1427365E-02  (-0.2473259E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2726432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.977978     -2.191055 electrons x Angstroem
 Tr[quadrupol]      -969.469621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.291801 eV
 added-field ion interaction         18.457910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42123E-01    rms(broyden)= 0.42123E-01
  rms(prec ) = 0.50619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5119
  4.9376  4.9376  3.7058  3.1248  3.1248  2.6671  2.6671  2.5877  2.4415  0.3210
  0.3210  2.1152  1.9782  1.9782  1.5842  1.5842  1.8331  1.8331  1.5059  1.5059
  1.0642  1.0642  1.5084  0.0189  1.2403  1.2403  0.0790  0.2122  0.2122  1.2454
  0.2824  0.7462  0.7462  1.0624  0.4961  0.4961  0.7863  0.7863  0.6353  0.6353
  0.6745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.85445466
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.21147135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92047446
  PAW double counting   =      7162.87494513    -7179.27867982
  entropy T*S    EENTRO =        -0.00595224
  eigenvalues    EBANDS =     -1025.83729512
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34562619 eV

  energy without entropy =     -155.33967395  energy(sigma->0) =     -155.34265007


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      0.8292: real time      0.8340
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time     16.4062: real time     16.5310
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1562: real time      1.1635
    MIXING:  cpu time      0.1052: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     18.5082: real time     18.6457

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4314689E-04  (-0.7415885E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2728760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.978306     -2.191789 electrons x Angstroem
 Tr[quadrupol]      -969.474607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.291997 eV
 added-field ion interaction         18.464100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40944E-01    rms(broyden)= 0.40944E-01
  rms(prec ) = 0.49177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4940
  4.9262  4.9262  3.7043  3.1825  3.1825  2.7115  2.7115  2.5267  2.5267  0.3588
  0.3588  2.0946  2.0946  2.1092  1.5021  1.5021  1.9847  1.5681  1.5681  1.7592
  1.0159  1.0159  1.4945  0.0262  0.1624  0.1624  0.0636  1.2257  1.2257  0.2456
  0.8260  0.8260  0.4028  0.4423  0.5519  0.5519  0.8401  0.8401  0.6900  0.6900
  1.0077  1.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.86044867
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.17635132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91999688
  PAW double counting   =      7162.83436731    -7179.23808192
  entropy T*S    EENTRO =        -0.00588668
  eigenvalues    EBANDS =     -1025.87797407
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34558305 eV

  energy without entropy =     -155.33969636  energy(sigma->0) =     -155.34263970


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      0.8287: real time      0.8334
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     14.7919: real time     14.9017
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1526: real time      1.1595
    MIXING:  cpu time      0.1080: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time     16.8905: real time     17.0127

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1029256E-03  (-0.2998585E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.978617     -2.192487 electrons x Angstroem
 Tr[quadrupol]      -969.481522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292183 eV
 added-field ion interaction         18.469980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39575E-01    rms(broyden)= 0.39575E-01
  rms(prec ) = 0.47286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5143
  5.1109  5.1109  3.4086  3.4086  3.0400  2.8737  2.6109  2.6109  0.4643  2.4382
  2.2445  2.0216  2.0216  1.4929  1.4929  1.9865  1.6018  1.6018  1.7702  1.7096
  1.7096  1.1269  1.1269  0.8261  0.8261  1.2651  1.2651  0.0508  0.0421  0.0421
  0.2461  0.2461  1.0965  0.2883  0.5877  0.5877  0.8161  0.8161  0.5073  0.5073
  0.5753  0.8041  0.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.86614323
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.21308292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91992334
  PAW double counting   =      7162.80809823    -7179.21195373
  entropy T*S    EENTRO =        -0.00573183
  eigenvalues    EBANDS =     -1025.84677451
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34548012 eV

  energy without entropy =     -155.33974829  energy(sigma->0) =     -155.34261420


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      0.8309: real time      0.8356
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     14.6503: real time     15.0882
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1530: real time      1.1645
    MIXING:  cpu time      0.1130: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time     16.7547: real time     17.2095

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1712863E-02  (-0.3570587E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2754144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.970716     -2.174785 electrons x Angstroem
 Tr[quadrupol]      -969.407282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.287484 eV
 added-field ion interaction         18.320849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30724E-01    rms(broyden)= 0.30724E-01
  rms(prec ) = 0.36241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5195
  5.1695  5.1695  3.5304  3.5304  2.9434  2.9434  2.5111  2.5111  2.5752  2.3008
  2.1021  2.1021  1.7918  1.7918  1.9699  1.4415  1.4415  1.7937  1.6387  1.6387
  0.2021  0.2021  1.1391  1.1391  1.3841  1.3841  0.8324  0.8324  0.0672  0.0672
  0.0694  1.1714  0.4020  0.4020  0.3489  0.7559  0.7559  0.8415  0.8415  0.8335
  0.5439  0.5439  0.5793  0.6214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.72171177
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.51636585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92283843
  PAW double counting   =      7162.93134039    -7179.33562590
  entropy T*S    EENTRO =        -0.00498901
  eigenvalues    EBANDS =     -1025.40057517
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34376726 eV

  energy without entropy =     -155.33877824  energy(sigma->0) =     -155.34127275


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      0.8321: real time      0.8368
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     15.1640: real time     15.2837
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1532: real time      1.1622
    MIXING:  cpu time      0.1001: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     17.2569: real time     17.3910

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.7156521E-03  (-0.3964498E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2739713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.966177     -2.164616 electrons x Angstroem
 Tr[quadrupol]      -969.362592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284802 eV
 added-field ion interaction         18.235181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36715E-01    rms(broyden)= 0.36715E-01
  rms(prec ) = 0.43498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6101
  5.3609  4.3740  4.3740  3.1530  3.1530  2.6317  2.5302  2.3629  2.3629  2.1301
  2.1301  2.0242  2.0242  2.0841  2.0103  2.0103  1.5258  1.5258  1.7126  1.6498
  1.6498  0.1331  1.2680  1.2680  0.0289  0.9053  0.9053  0.0494  0.2174  0.2174
  0.5905  0.5905  0.6944  0.6944  0.4849  0.5335  0.5335  0.9521  0.8167  0.7403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.63872591
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41547.04655108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92665621
  PAW double counting   =      7163.05894373    -7179.46324772
  entropy T*S    EENTRO =        -0.00542586
  eigenvalues    EBANDS =     -1024.79148217
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34448291 eV

  energy without entropy =     -155.33905705  energy(sigma->0) =     -155.34176998


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      0.8267: real time      0.8318
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time     16.1269: real time     16.2488
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1599
    MIXING:  cpu time      0.1013: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     18.2249: real time     18.3595

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.7580589E-02  (-0.2212857E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2905788 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.947029     -2.121717 electrons x Angstroem
 Tr[quadrupol]      -969.109487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273625 eV
 added-field ion interaction         17.873798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49122E-01    rms(broyden)= 0.49121E-01
  rms(prec ) = 0.58313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6052
  5.7383  4.2758  4.2758  3.2067  3.2067  2.7397  1.9980  1.9980  2.5306  2.3684
  2.3684  2.2362  2.2362  1.5562  1.5562  1.8507  1.8507  2.0863  1.9877  0.1378
  1.5669  1.5669  0.0228  0.0759  0.0759  1.2901  1.2901  0.8988  0.8988  0.3296
  0.3296  0.6073  0.6073  1.1253  0.6716  0.6716  0.5171  0.5747  0.8535  0.8535
  0.7817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.28851913
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.01417926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93299617
  PAW double counting   =      7164.11684037    -7180.52253667
  entropy T*S    EENTRO =        -0.00235073
  eigenvalues    EBANDS =     -1025.47408941
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33690232 eV

  energy without entropy =     -155.33455159  energy(sigma->0) =     -155.33572695


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      0.8280: real time      0.8328
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     15.8500: real time     15.9664
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1606
    MIXING:  cpu time      0.1014: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     17.9420: real time     18.0708

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5965422E-02  (-0.5386216E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2812511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933246     -2.090839 electrons x Angstroem
 Tr[quadrupol]      -968.854886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265719 eV
 added-field ion interaction         17.613670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31249E-01    rms(broyden)= 0.31249E-01
  rms(prec ) = 0.32904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5971
  5.6161  4.1663  4.1663  3.2441  3.2441  2.5038  2.5038  2.4996  2.4119  2.4119
  1.9242  1.9242  2.1086  2.1086  1.5630  1.5630  2.0210  2.0210  1.8160  1.8160
  0.1298  0.0226  0.0837  0.0837  1.3969  1.3969  1.3899  0.3436  0.3436  0.6519
  0.6519  0.9356  0.9356  1.2187  0.4518  0.5955  0.5955  0.8016  0.8016  0.9164
  0.9164  0.7817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03629751
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.71227356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94731466
  PAW double counting   =      7164.41265109    -7180.81865232
  entropy T*S    EENTRO =        -0.00390525
  eigenvalues    EBANDS =     -1024.53026710
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33093690 eV

  energy without entropy =     -155.32703165  energy(sigma->0) =     -155.32898427


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      0.9419: real time      0.9468
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     14.3680: real time     14.4741
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1564: real time      1.1633
    MIXING:  cpu time      0.1091: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time     16.5785: real time     16.6971

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2276603E-02  (-0.1944754E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2795725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937254     -2.099818 electrons x Angstroem
 Tr[quadrupol]      -968.934160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268006 eV
 added-field ion interaction         17.689314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34351E-01    rms(broyden)= 0.34351E-01
  rms(prec ) = 0.35651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5959
  5.6354  4.1397  4.1397  3.1800  3.1800  2.0532  2.0532  2.5689  2.5689  2.5109
  2.3526  2.3526  2.3758  2.2801  1.9548  1.9548  2.0280  1.4244  1.4244  1.6954
  1.6954  1.7434  0.1189  0.0216  0.0724  0.0724  0.7534  0.7534  1.3693  0.3433
  0.3433  0.4159  0.7960  0.7960  0.9361  0.9361  1.0100  1.0100  0.6282  0.6282
  0.7613  0.7613  0.7856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.10965456
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.81311012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94518272
  PAW double counting   =      7164.20018894    -7180.60598940
  entropy T*S    EENTRO =        -0.00392834
  eigenvalues    EBANDS =     -1024.50310993
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33321350 eV

  energy without entropy =     -155.32928516  energy(sigma->0) =     -155.33124933


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8349
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     16.6525: real time     16.7938
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1513: real time      1.1605
    MIXING:  cpu time      0.1122: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time     18.7522: real time     18.9081

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.3466651E-03  (-0.8702719E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2801667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.935471     -2.095822 electrons x Angstroem
 Tr[quadrupol]      -968.906644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266987 eV
 added-field ion interaction         17.655650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33325E-01    rms(broyden)= 0.33325E-01
  rms(prec ) = 0.34645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5980
  5.6381  4.1897  4.1897  3.2868  3.2868  2.7091  2.7091  1.9089  1.9089  2.5246
  2.3602  2.3602  2.3874  2.3874  2.2566  1.8867  1.8867  1.9887  1.6392  1.6392
  1.6023  1.6023  0.1146  0.0238  0.0736  0.0736  1.3370  0.7906  0.7906  0.3373
  0.3373  0.9643  0.9643  0.6968  0.6968  0.4291  0.9981  0.6287  0.6287  0.9485
  0.7744  0.7744  0.8464  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.07700962
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.75786529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94595903
  PAW double counting   =      7164.03772053    -7180.44350037
  entropy T*S    EENTRO =        -0.00391765
  eigenvalues    EBANDS =     -1024.52617078
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33286684 eV

  energy without entropy =     -155.32894919  energy(sigma->0) =     -155.33090801


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8344
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     14.6323: real time     14.7472
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1580: real time      1.1653
    MIXING:  cpu time      0.1022: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time     16.7276: real time     16.8565

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.4445791E-03  (-0.5662863E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2797279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.936453     -2.098023 electrons x Angstroem
 Tr[quadrupol]      -968.927449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267548 eV
 added-field ion interaction         17.674191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33768E-01    rms(broyden)= 0.33768E-01
  rms(prec ) = 0.35084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6460
  5.5851  3.9870  3.1663  3.1663  3.1969  3.1969  2.9785  2.1258  2.1258  2.5328
  2.4170  2.3481  2.3481  2.1896  1.9839  1.9839  1.7310  1.7310  1.8929  1.6274
  1.6274  0.0671  0.0019  0.1217  0.2084  0.2084  1.1854  1.1854  0.7595  0.7595
  0.6249  0.6249  0.7789  0.7789  0.9403  0.9403  0.7220  0.7220  0.6338  0.6338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.09498947
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.88698644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94603141
  PAW double counting   =      7164.31608928    -7180.72202416
  entropy T*S    EENTRO =        -0.00393883
  eigenvalues    EBANDS =     -1024.41537022
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33331142 eV

  energy without entropy =     -155.32937258  energy(sigma->0) =     -155.33134200


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      0.8293: real time      0.8338
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     14.4835: real time     14.5934
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1522: real time      1.1590
    MIXING:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     16.5694: real time     16.6912

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.5212284E-03  (-0.1266117E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2812745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934472     -2.093584 electrons x Angstroem
 Tr[quadrupol]      -968.931950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266417 eV
 added-field ion interaction         17.636795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30514E-01    rms(broyden)= 0.30514E-01
  rms(prec ) = 0.32073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6607
  5.6582  3.9987  3.6153  3.6153  3.2047  3.2047  2.9875  2.6910  2.0962  2.0962
  2.4262  2.3266  2.3266  2.2476  1.9905  1.9905  1.7145  1.7145  1.9514  1.6449
  1.6449  0.0603  0.0045  1.1787  1.1787  1.2413  0.1154  0.2266  0.2266  0.7883
  0.7883  0.6300  0.6300  0.7781  0.7781  0.7539  0.7539  0.6106  0.6106  0.7946
  0.7946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.05872423
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.95434226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94509891
  PAW double counting   =      7164.89951068    -7181.30553886
  entropy T*S    EENTRO =        -0.00395135
  eigenvalues    EBANDS =     -1024.31123206
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33383264 eV

  energy without entropy =     -155.32988129  energy(sigma->0) =     -155.33185697


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      0.8284: real time      0.8331
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     16.3759: real time     16.5163
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1515: real time      1.1584
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     18.4679: real time     18.6206

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2530265E-02  (-0.1007168E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2777188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928200     -2.079534 electrons x Angstroem
 Tr[quadrupol]      -968.806838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262853 eV
 added-field ion interaction         17.518437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34722E-01    rms(broyden)= 0.34722E-01
  rms(prec ) = 0.36452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6704
  5.7078  3.5825  3.5825  3.6327  3.2794  3.2794  2.9894  2.8636  2.8636  2.4754
  2.3941  2.3941  2.1370  2.1370  2.1333  1.9461  1.9461  1.6441  1.6441  1.6858
  1.6858  1.3519  1.3519  0.0397  0.0105  0.1145  0.1145  1.2296  0.2498  0.7020
  0.7020  0.7893  0.7893  0.6603  0.6603  0.7780  0.7780  0.8832  0.8832  0.6362
  0.6362  0.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.94392997
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.71108347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94719760
  PAW double counting   =      7165.10699658    -7181.51270674
  entropy T*S    EENTRO =        -0.00425823
  eigenvalues    EBANDS =     -1024.43927618
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33130238 eV

  energy without entropy =     -155.32704415  energy(sigma->0) =     -155.32917327


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      0.8317: real time      0.8365
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     15.1563: real time     15.2698
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1534: real time      1.1604
    MIXING:  cpu time      0.1050: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     17.2516: real time     17.3775

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1524147E-02  (-0.6739781E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928298     -2.079752 electrons x Angstroem
 Tr[quadrupol]      -968.785046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262908 eV
 added-field ion interaction         17.520276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29653E-01    rms(broyden)= 0.29653E-01
  rms(prec ) = 0.30924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6675
  5.6988  3.5320  3.5320  3.8142  3.2365  3.2365  2.9946  2.9365  2.9365  2.4993
  2.4993  2.3140  2.3140  2.1047  2.1047  1.9447  1.9447  1.6467  1.6467  0.2803
  1.6892  1.6892  1.4323  1.4323  1.2949  0.0801  0.0801  0.6329  0.6329  0.2291
  0.2291  0.9439  0.9439  0.7150  0.7150  0.7788  0.7788  0.8385  0.8385  0.5109
  0.7582  0.6219  0.6219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.94571394
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41546.07206875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94446029
  PAW double counting   =      7164.95150015    -7181.35723108
  entropy T*S    EENTRO =        -0.00415513
  eigenvalues    EBANDS =     -1025.07589572
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32977823 eV

  energy without entropy =     -155.32562310  energy(sigma->0) =     -155.32770067


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      0.8309: real time      0.8356
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     16.0038: real time     16.1235
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1569: real time      1.1639
    MIXING:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     18.1130: real time     18.2456

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.3162749E-02  (-0.2140929E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2773287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926720     -2.076218 electrons x Angstroem
 Tr[quadrupol]      -968.696051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262015 eV
 added-field ion interaction         17.490503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34989E-01    rms(broyden)= 0.34989E-01
  rms(prec ) = 0.36860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6683
  5.6710  3.8648  3.4137  3.4137  3.2201  3.2201  3.3337  3.3337  0.3265  2.7182
  2.7182  2.4097  2.4097  2.3385  1.8356  1.8356  2.0892  2.0892  1.8766  1.8766
  1.6730  1.6730  1.4393  1.4393  1.3663  0.1043  0.1043  0.1675  0.1675  0.6146
  0.6146  0.9187  0.9187  1.0059  0.6652  0.6652  0.7586  0.7586  0.7503  0.7503
  0.6735  0.6735  0.7541  0.7541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.91683355
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41545.43293154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94460829
  PAW double counting   =      7165.07964072    -7181.48510436
  entropy T*S    EENTRO =        -0.00499056
  eigenvalues    EBANDS =     -1025.68256966
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32661548 eV

  energy without entropy =     -155.32162492  energy(sigma->0) =     -155.32412020


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      0.8323: real time      0.8366
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     14.6296: real time     14.7400
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1609
    MIXING:  cpu time      0.1011: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     16.7228: real time     16.8453

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.2287945E-02  (-0.4883221E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2713162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937913     -2.101294 electrons x Angstroem
 Tr[quadrupol]      -968.667439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268383 eV
 added-field ion interaction         17.701746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51212E-01    rms(broyden)= 0.51212E-01
  rms(prec ) = 0.59394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7261
  5.9128  3.6811  3.6811  3.0521  3.0521  3.3574  3.3574  3.0686  3.0686  0.8033
  2.6337  2.3240  2.3240  2.2991  2.2991  2.0939  2.0939  1.7523  1.4829  1.4829
  1.5708  1.5708  0.0227  0.7989  0.7989  0.1502  0.1968  0.5009  0.5009  1.3710
  1.0619  1.0619  0.7194  0.7194  0.9148  0.6157  0.6157  0.7627  0.6674  0.6022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.12170991
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41542.97536270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93998471
  PAW double counting   =      7165.43393501    -7181.83877122
  entropy T*S    EENTRO =        -0.00631129
  eigenvalues    EBANDS =     -1028.33741004
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32432754 eV

  energy without entropy =     -155.31801625  energy(sigma->0) =     -155.32117189


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      0.8342: real time      0.8391
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     15.4835: real time     15.6102
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1547: real time      1.1625
    MIXING:  cpu time      0.1019: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     17.5774: real time     17.7174

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.3800440E-02  (-0.5057270E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2818969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927669     -2.078342 electrons x Angstroem
 Tr[quadrupol]      -968.468600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262552 eV
 added-field ion interaction         17.508398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17334E-01    rms(broyden)= 0.17333E-01
  rms(prec ) = 0.18514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7169
  5.9458  3.4244  3.4244  3.7630  3.7630  3.1511  3.1511  3.1774  3.1774  3.0142
  2.3682  2.3159  2.1949  2.1949  1.9789  1.9789  1.7422  1.4381  1.4381  1.5949
  1.5949  1.4864  1.4864  0.0179  0.0289  0.1400  0.4973  0.4973  0.8184  0.8184
  1.0447  1.0447  0.2868  0.9321  0.7187  0.7187  0.5198  0.5198  0.6180  0.6180
  0.7504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.93419241
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41541.01068532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94206301
  PAW double counting   =      7166.03396900    -7182.43921395
  entropy T*S    EENTRO =        -0.00546890
  eigenvalues    EBANDS =     -1030.11328143
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32052710 eV

  energy without entropy =     -155.31505820  energy(sigma->0) =     -155.31779265


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      0.8289: real time      0.8339
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     16.2469: real time     16.3707
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1538: real time      1.1611
    MIXING:  cpu time      0.1002: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     18.3394: real time     18.4762

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1635518E-02  (-0.1632737E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2779080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925173     -2.072752 electrons x Angstroem
 Tr[quadrupol]      -968.374686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261141 eV
 added-field ion interaction         17.461303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20290E-01    rms(broyden)= 0.20290E-01
  rms(prec ) = 0.22817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7206
  5.9857  3.4353  3.4353  3.6557  3.6557  3.5503  3.5503  3.1037  3.1037  2.8895
  0.5598  2.3006  2.3006  2.2166  2.2166  1.8591  1.8591  2.0634  1.4788  1.4788
  1.7112  1.5942  1.5942  1.4177  0.0217  0.1603  0.1603  0.4684  0.4684  0.8200
  0.8200  1.0290  1.0290  0.7270  0.7270  0.9258  0.7607  0.7607  0.5904  0.5904
  0.5953  0.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.88850815
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.29325666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94438867
  PAW double counting   =      7166.06532490    -7182.47015216
  entropy T*S    EENTRO =        -0.00629759
  eigenvalues    EBANDS =     -1030.78530497
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31889158 eV

  energy without entropy =     -155.31259399  energy(sigma->0) =     -155.31574279


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8344
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     15.3131: real time     15.4280
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1594
    MIXING:  cpu time      0.1099: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time     17.4112: real time     17.5396

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1195418E-02  (-0.7714598E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2838766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918374     -2.057519 electrons x Angstroem
 Tr[quadrupol]      -968.254797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257317 eV
 added-field ion interaction         17.332977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18475E-01    rms(broyden)= 0.18475E-01
  rms(prec ) = 0.21301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7256
  6.1901  3.9490  3.6233  3.6233  3.5338  3.5338  3.3676  2.6510  2.6510  2.8855
  0.3985  2.4416  2.4416  2.2384  2.2384  2.1841  2.1841  1.7686  1.7686  1.7626
  1.7626  1.6171  1.3487  1.3487  0.0208  0.1648  0.1648  0.4910  0.4910  0.7976
  0.7976  1.0185  1.0185  1.1331  1.1331  0.6692  0.6692  0.9036  0.5679  0.5679
  0.6477  0.6477  0.7857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.76400647
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.47446526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94712158
  PAW double counting   =      7166.42169161    -7182.82687410
  entropy T*S    EENTRO =        -0.00511919
  eigenvalues    EBANDS =     -1031.48195535
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31769616 eV

  energy without entropy =     -155.31257697  energy(sigma->0) =     -155.31513657


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      0.8280: real time      0.8326
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time     16.2572: real time     16.3761
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1535: real time      1.1607
    MIXING:  cpu time      0.1105: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time     18.3624: real time     18.4938

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3111095E-02  (-0.2272540E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2803195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916921     -2.054262 electrons x Angstroem
 Tr[quadrupol]      -968.145570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256503 eV
 added-field ion interaction         17.305543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88597E-02    rms(broyden)= 0.88597E-02
  rms(prec ) = 0.10144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7075
  6.0305  4.1672  3.8005  3.8005  3.4121  3.4121  3.3229  2.7048  2.7048  2.8948
  2.6614  0.4103  2.2806  2.2806  2.1403  2.0812  2.0812  1.8813  1.8813  1.9342
  1.6366  1.6366  1.3604  1.3604  0.0128  0.1249  0.1614  0.4153  0.4153  0.8462
  0.8462  1.0767  1.0767  0.9398  0.9398  0.7599  0.7599  0.4213  1.0186  0.5222
  0.6362  0.6362  0.8498  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.73738629
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.80712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95159940
  PAW double counting   =      7166.30528946    -7182.71010099
  entropy T*S    EENTRO =        -0.00600326
  eigenvalues    EBANDS =     -1032.12353276
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31458507 eV

  energy without entropy =     -155.30858181  energy(sigma->0) =     -155.31158344


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      0.8312: real time      0.8357
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     16.5468: real time     16.6729
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1535: real time      1.1619
    MIXING:  cpu time      0.1044: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     18.6434: real time     18.7829

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.2241216E-02  (-0.1182313E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912445     -2.044235 electrons x Angstroem
 Tr[quadrupol]      -968.021884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254005 eV
 added-field ion interaction         17.221068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18582E-01    rms(broyden)= 0.18582E-01
  rms(prec ) = 0.22552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7474
  6.4890  4.0893  4.0893  4.2759  3.5496  3.2098  2.9673  2.9673  2.5782  2.5782
  2.5285  2.4439  2.2238  2.2238  0.1984  0.1984  1.8059  1.8059  1.7663  1.7663
  1.6182  0.9553  0.9553  0.0228  1.2585  1.2585  0.2437  0.3848  0.3848  1.0457
  1.0457  0.9488  0.9488  0.4646  0.6750  0.6750  0.8091  0.8091  0.9627  0.6761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.65540935
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.38992379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95775915
  PAW double counting   =      7166.44690740    -7182.85182280
  entropy T*S    EENTRO =        -0.00650890
  eigenvalues    EBANDS =     -1032.46206234
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31234385 eV

  energy without entropy =     -155.30583495  energy(sigma->0) =     -155.30908940


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      0.8358: real time      0.8408
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     14.4765: real time     14.6241
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1549: real time      1.1634
    MIXING:  cpu time      0.0974: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     16.5680: real time     16.7299

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1344393E-03  (-0.2115658E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2798379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909772     -2.038247 electrons x Angstroem
 Tr[quadrupol]      -967.991951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252519 eV
 added-field ion interaction         17.170623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11949E-01    rms(broyden)= 0.11949E-01
  rms(prec ) = 0.13399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7912
  6.3723  4.9218  3.9849  3.9849  3.6217  3.2458  2.9111  2.9111  2.7321  2.7321
  2.4625  2.4625  2.4965  2.4965  2.1587  1.4006  1.4006  1.8388  1.8388  1.6812
  1.6812  0.0316  0.1031  0.1031  1.3682  1.1897  1.1897  1.0737  1.0737  0.9321
  0.9321  0.2723  0.6023  0.6023  0.4413  0.6781  0.6781  0.6852  0.6852  0.7299
  0.7299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.60645001
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.36814005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95792725
  PAW double counting   =      7166.44689727    -7182.85216702
  entropy T*S    EENTRO =        -0.00595324
  eigenvalues    EBANDS =     -1032.43512171
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31220941 eV

  energy without entropy =     -155.30625617  energy(sigma->0) =     -155.30923279


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8352
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     15.3202: real time     15.4370
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1538: real time      1.1617
    MIXING:  cpu time      0.1050: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     17.4169: real time     17.5475

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.3470972E-03  (-0.2444685E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2805091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909104     -2.036750 electrons x Angstroem
 Tr[quadrupol]      -967.970473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252149 eV
 added-field ion interaction         17.158018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10999E-01    rms(broyden)= 0.10999E-01
  rms(prec ) = 0.12181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8046
  6.4957  5.0011  3.7359  3.7359  3.4372  3.4372  3.6269  3.1033  2.9492  2.9492
  2.5127  2.5127  2.4301  2.4301  2.2125  1.5121  1.5121  1.8199  1.8199  1.7079
  1.7079  0.0349  0.1396  0.1396  0.2897  0.2897  1.1884  1.1884  0.9109  0.9109
  0.7850  0.7850  1.2919  1.0880  1.0880  0.4412  0.6696  0.6696  0.9266  0.9266
  0.6902  0.6902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59421551
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.22330765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95854629
  PAW double counting   =      7166.45750130    -7182.86280097
  entropy T*S    EENTRO =        -0.00582997
  eigenvalues    EBANDS =     -1032.56808490
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31186231 eV

  energy without entropy =     -155.30603234  energy(sigma->0) =     -155.30894733


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      0.8294: real time      0.8340
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time     12.1995: real time     12.2906
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1607
    MIXING:  cpu time      0.1036: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     14.3055: real time     14.4088

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8919111E-04  (-0.6728258E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2805870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908801     -2.036072 electrons x Angstroem
 Tr[quadrupol]      -967.978166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251981 eV
 added-field ion interaction         17.152300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10991E-01    rms(broyden)= 0.10991E-01
  rms(prec ) = 0.12138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8295
  6.5593  5.0913  4.0401  4.0401  3.5456  3.5456  3.6186  3.0733  2.8078  2.8078
  2.5981  2.5981  2.4034  2.4034  2.2129  2.2129  1.7245  1.7245  1.7384  1.7384
  1.3620  1.3620  1.4651  1.4651  0.0404  0.1446  0.1446  1.2974  1.0090  1.0090
  0.7652  0.7652  0.6017  0.6017  0.4631  0.4631  0.3871  1.0701  0.5807  0.8324
  0.8324  0.7608  0.7608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58866593
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.30747062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95849765
  PAW double counting   =      7166.53168692    -7182.93705752
  entropy T*S    EENTRO =        -0.00581180
  eigenvalues    EBANDS =     -1032.47836015
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31195151 eV

  energy without entropy =     -155.30613971  energy(sigma->0) =     -155.30904561


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      0.8294: real time      0.8347
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     15.1692: real time     15.2850
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1523: real time      1.1592
    MIXING:  cpu time      0.1127: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time     17.2728: real time     17.4019

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2081711E-02  (-0.1097003E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2813907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911132     -2.041294 electrons x Angstroem
 Tr[quadrupol]      -968.094171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253275 eV
 added-field ion interaction         17.196292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11099E-01    rms(broyden)= 0.11099E-01
  rms(prec ) = 0.12206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8445
  6.4452  5.1181  4.6016  4.6016  3.5692  3.5692  3.5860  3.0792  3.0792  2.7344
  2.7344  2.3290  2.3290  2.4273  2.4273  2.3736  1.7559  1.7559  1.6698  1.6698
  1.5422  1.5422  1.3779  1.3779  0.0396  0.1528  0.1528  1.3007  0.4005  0.4005
  0.7460  0.7460  0.6155  0.6155  0.9850  0.9850  0.4538  0.8035  0.8035  0.6028
  1.0565  0.8807  0.8807  0.8413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.63136385
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.87911394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95607549
  PAW double counting   =      7166.43156493    -7182.83720993
  entropy T*S    EENTRO =        -0.00574029
  eigenvalues    EBANDS =     -1031.94887141
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31403322 eV

  energy without entropy =     -155.30829293  energy(sigma->0) =     -155.31116307


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      0.8301: real time      0.8340
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     15.9833: real time     16.1019
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1591
    MIXING:  cpu time      0.1019: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     18.0762: real time     18.2067

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.9109529E-03  (-0.2314201E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2809974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912738     -2.044892 electrons x Angstroem
 Tr[quadrupol]      -968.156493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254168 eV
 added-field ion interaction         17.226602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10329E-01    rms(broyden)= 0.10329E-01
  rms(prec ) = 0.11339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9056
  6.7484  4.7197  4.7197  4.8020  3.6140  3.6140  3.2758  3.2758  3.0968  2.6212
  2.0908  2.0908  2.4403  2.4019  2.2620  2.2620  1.6772  1.6772  0.0289  1.7010
  1.7010  1.1970  1.1970  1.4287  1.3406  1.3406  0.1547  0.7469  0.7469  0.2979
  0.4567  0.4567  0.9563  0.9563  0.4675  0.6021  0.7181  0.7181  0.8327  0.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.66077942
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.98411664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95342278
  PAW double counting   =      7166.39449803    -7182.79998812
  entropy T*S    EENTRO =        -0.00584726
  eigenvalues    EBANDS =     -1031.87159046
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31494417 eV

  energy without entropy =     -155.30909691  energy(sigma->0) =     -155.31202054


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8354
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     16.1235: real time     16.2482
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1549: real time      1.1618
    MIXING:  cpu time      0.1017: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     18.2216: real time     18.3587

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4076462E-03  (-0.1506137E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2821434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910033     -2.038832 electrons x Angstroem
 Tr[quadrupol]      -968.181715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252664 eV
 added-field ion interaction         17.175555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12439E-01    rms(broyden)= 0.12439E-01
  rms(prec ) = 0.13793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9060
  6.7249  4.8380  4.8380  4.8046  4.1744  3.2753  3.2753  3.1882  2.8183  2.8183
  2.5149  2.5149  2.4543  2.2912  2.1118  2.1118  1.6757  1.6757  1.7294  1.7294
  1.2820  1.2820  0.0351  1.4818  1.3563  1.3563  0.1508  0.2321  0.4499  0.4499
  0.7316  0.7316  0.4381  1.0080  1.0080  0.8291  0.8291  0.5577  0.7724  0.7724
  0.8262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61123701
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.15396636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95192371
  PAW double counting   =      7166.38327541    -7182.78868692
  entropy T*S    EENTRO =        -0.00557003
  eigenvalues    EBANDS =     -1031.65146271
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31535182 eV

  energy without entropy =     -155.30978178  energy(sigma->0) =     -155.31256680


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      0.8379: real time      0.8427
    SETDIJ:  cpu time      0.0026: real time      0.0027
     EDDAV:  cpu time     15.2908: real time     15.4097
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1546: real time      1.1616
    MIXING:  cpu time      0.1025: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     17.3892: real time     17.5208

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.5833642E-03  (-0.1382788E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2838035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911043     -2.041094 electrons x Angstroem
 Tr[quadrupol]      -968.140751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253225 eV
 added-field ion interaction         17.194613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18407E-01    rms(broyden)= 0.18407E-01
  rms(prec ) = 0.21125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9245
  6.7036  5.0992  5.0992  5.2988  4.3679  3.6235  3.0203  3.0203  2.8426  2.8426
  2.4856  2.4856  2.4513  2.4513  1.9466  1.9466  1.9467  1.9467  1.3645  1.3645
  0.0761  0.0761  1.7214  1.7214  0.1509  1.4138  1.4138  1.4411  0.4449  0.4449
  0.8163  0.8163  1.0368  1.0368  0.8054  0.8054  0.8026  0.8026  0.7855  0.5748
  0.6679  0.6679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.62973438
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.82820824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95271173
  PAW double counting   =      7166.42039493    -7182.82592637
  entropy T*S    EENTRO =        -0.00511542
  eigenvalues    EBANDS =     -1031.99625754
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31476845 eV

  energy without entropy =     -155.30965303  energy(sigma->0) =     -155.31221074


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      0.8359: real time      0.8404
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     12.6026: real time     12.7038
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1591
    MIXING:  cpu time      0.1083: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     14.7055: real time     14.8191

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1917641E-03  (-0.2981290E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2848459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908808     -2.036087 electrons x Angstroem
 Tr[quadrupol]      -968.152589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251984 eV
 added-field ion interaction         17.152428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22731E-01    rms(broyden)= 0.22731E-01
  rms(prec ) = 0.26401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9378
  6.9881  5.7535  5.1801  5.1801  4.2543  3.6487  3.0533  3.0533  2.8728  2.8728
  2.5206  2.5206  2.5444  2.4537  1.9796  1.9796  2.0027  2.0027  1.5649  1.5649
  0.0771  0.0771  1.7167  1.7167  0.1374  1.4184  1.4184  1.4015  0.8090  0.8090
  0.4004  0.4004  0.7963  0.7963  1.0117  1.0117  0.9561  0.9561  0.5525  0.6320
  0.6320  0.8037  0.8037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58878976
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.71881339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95215917
  PAW double counting   =      7166.39665852    -7182.80217253
  entropy T*S    EENTRO =        -0.00482184
  eigenvalues    EBANDS =     -1032.06465799
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31496022 eV

  energy without entropy =     -155.31013838  energy(sigma->0) =     -155.31254930


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      0.8307: real time      0.8353
    SETDIJ:  cpu time      0.0074: real time      0.0098
     EDDAV:  cpu time     15.5793: real time     15.6994
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1522: real time      1.1591
    MIXING:  cpu time      0.1114: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     17.6816: real time     17.8162

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1025326E-02  (-0.2311594E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2853391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907425     -2.032990 electrons x Angstroem
 Tr[quadrupol]      -968.233357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251218 eV
 added-field ion interaction         17.126337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24763E-01    rms(broyden)= 0.24763E-01
  rms(prec ) = 0.28877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9557
  7.2369  6.1152  5.1130  5.1130  4.3949  3.4348  3.4348  3.1886  2.9700  2.7457
  2.7457  2.6318  2.5575  1.9041  1.9041  2.2810  2.1823  2.1823  0.0852  0.0852
  1.6851  1.6851  1.7302  1.7302  1.5653  0.1524  1.4018  1.4018  0.4627  0.4627
  0.7825  0.7825  0.5242  0.5580  0.7581  0.7581  1.0031  1.0031  1.0186  1.0186
  0.7007  0.8689  0.8689  0.8219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56346460
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.75904454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94978520
  PAW double counting   =      7166.36607076    -7182.77159332
  entropy T*S    EENTRO =        -0.00471938
  eigenvalues    EBANDS =     -1031.99784696
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31598554 eV

  energy without entropy =     -155.31126617  energy(sigma->0) =     -155.31362585


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      0.8310: real time      0.8354
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     15.8462: real time     15.9808
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1515: real time      1.1592
    MIXING:  cpu time      0.1041: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     17.9415: real time     18.0887

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.9712601E-03  (-0.3784635E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2840562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904397     -2.026205 electrons x Angstroem
 Tr[quadrupol]      -968.312833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249544 eV
 added-field ion interaction         17.069182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18639E-01    rms(broyden)= 0.18639E-01
  rms(prec ) = 0.21556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9834
  5.9755  5.9755  5.1997  4.6332  4.6332  3.7890  3.7890  2.9877  2.9877  2.7082
  2.7082  2.5753  0.0911  0.0911  2.2964  2.1897  2.1897  1.9568  1.8244  1.8244
  1.6860  1.6860  0.1559  0.4230  0.4230  1.3863  1.3863  1.2327  1.2327  1.0705
  1.0705  0.7679  0.7679  1.0415  1.0415  0.5515  0.5515  0.7367  0.7367  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50798431
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.83600637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94782282
  PAW double counting   =      7166.41716565    -7182.82263439
  entropy T*S    EENTRO =        -0.00516164
  eigenvalues    EBANDS =     -1031.86402525
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31695680 eV

  energy without entropy =     -155.31179516  energy(sigma->0) =     -155.31437598


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      0.8311: real time      0.8357
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     14.8859: real time     15.0071
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1534: real time      1.1618
    MIXING:  cpu time      0.0960: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time     16.9746: real time     17.1096

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1201959E-02  (-0.5129157E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2856906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902082     -2.021019 electrons x Angstroem
 Tr[quadrupol]      -968.267799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248269 eV
 added-field ion interaction         17.025493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26212E-01    rms(broyden)= 0.26212E-01
  rms(prec ) = 0.30614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9694
  6.1144  6.1144  5.1149  4.6689  4.6689  3.6107  3.6107  2.9797  2.9797  2.7330
  2.7330  0.2361  2.4811  2.3724  2.1888  2.1888  2.0896  1.8176  1.8176  0.0266
  1.8923  1.6362  1.6362  1.4008  1.4008  0.9996  0.9996  0.1561  1.1245  1.1245
  1.0698  1.0698  0.2928  0.7565  0.7565  0.5440  0.5440  0.4737  0.8131  0.8131
  0.6964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.46557029
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.23450513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94807745
  PAW double counting   =      7166.31416516    -7182.71944875
  entropy T*S    EENTRO =        -0.00461562
  eigenvalues    EBANDS =     -1032.42289634
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31575484 eV

  energy without entropy =     -155.31113922  energy(sigma->0) =     -155.31344703


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      0.8305: real time      0.8360
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     14.1013: real time     14.2223
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1528: real time      1.1605
    MIXING:  cpu time      0.1049: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     16.1965: real time     16.3313

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1487267E-03  (-0.1256337E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2857336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902202     -2.021288 electrons x Angstroem
 Tr[quadrupol]      -968.251729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248335 eV
 added-field ion interaction         17.027761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26146E-01    rms(broyden)= 0.26146E-01
  rms(prec ) = 0.30565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0155
  6.7506  6.7506  5.6665  5.0526  5.0526  3.5200  3.5200  3.1470  3.1470  2.4672
  2.4672  2.5808  2.4927  2.4927  1.9487  1.9487  2.0429  2.0429  1.6310  1.6310
  1.8044  1.8044  0.0945  0.0945  0.2177  0.2177  0.5666  0.5666  0.4264  0.9328
  0.9328  1.2757  1.1121  1.1121  1.1231  1.1231  1.1555  0.6634  0.6634  0.7187
  0.8462  0.8462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.46777289
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.13392332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94804615
  PAW double counting   =      7166.30026816    -7182.70553091
  entropy T*S    EENTRO =        -0.00460137
  eigenvalues    EBANDS =     -1032.52553580
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31560612 eV

  energy without entropy =     -155.31100475  energy(sigma->0) =     -155.31330543


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      0.8301: real time      0.8349
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     14.7513: real time     14.8683
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1535: real time      1.1605
    MIXING:  cpu time      0.1055: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     16.8488: real time     16.9782

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.6270168E-03  (-0.9271369E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2845293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903278     -2.023698 electrons x Angstroem
 Tr[quadrupol]      -968.341909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248927 eV
 added-field ion interaction         17.048060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20494E-01    rms(broyden)= 0.20494E-01
  rms(prec ) = 0.23807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0471
  7.6225  7.6225  5.8026  4.9758  4.9758  3.5099  3.5099  3.3317  3.3317  2.6836
  2.5254  2.5254  2.4286  2.4286  2.1129  2.1129  1.8220  1.8220  1.8622  1.8622
  1.6170  1.5444  1.5444  0.0597  0.1339  0.2352  0.2352  1.2271  1.2271  0.9269
  0.9269  1.1181  1.1181  0.6748  0.6748  0.4320  0.6471  0.6471  0.8746  0.8746
  0.7374  0.8405  0.8405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48747869
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.13680482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94601102
  PAW double counting   =      7166.16723548    -7182.57229799
  entropy T*S    EENTRO =        -0.00502954
  eigenvalues    EBANDS =     -1032.54072405
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31623313 eV

  energy without entropy =     -155.31120359  energy(sigma->0) =     -155.31371836


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      0.8328: real time      0.8375
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     14.7775: real time     14.8929
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1546: real time      1.1633
    MIXING:  cpu time      0.1125: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time     16.8848: real time     17.0144

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.3650176E-03  (-0.3976151E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2841134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903366     -2.023895 electrons x Angstroem
 Tr[quadrupol]      -968.391391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248976 eV
 added-field ion interaction         17.049724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18604E-01    rms(broyden)= 0.18604E-01
  rms(prec ) = 0.21550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0337
  7.7615  7.7615  6.0261  4.9046  4.9046  3.4919  3.4919  3.4262  3.2385  2.5816
  2.5816  2.6601  2.4887  2.4887  2.1037  2.1037  1.8409  1.8409  1.9726  1.7115
  1.5695  1.5695  1.4823  1.4823  1.0494  1.0494  1.1213  1.1213  0.0994  0.0994
  0.1012  0.7735  0.7735  0.3000  0.5835  0.5835  0.4214  0.8753  0.8753  0.7180
  0.7180  0.7995  0.7995  1.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48909490
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.06931545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94503208
  PAW double counting   =      7166.15132753    -7182.55632116
  entropy T*S    EENTRO =        -0.00517567
  eigenvalues    EBANDS =     -1032.60913846
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31659815 eV

  energy without entropy =     -155.31142248  energy(sigma->0) =     -155.31401032


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      0.8363: real time      0.8430
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.4534: real time     12.5589
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1545: real time      1.1630
    MIXING:  cpu time      0.1018: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     14.5493: real time     14.6708

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1009728E-03  (-0.2899095E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2842256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903309     -2.023767 electrons x Angstroem
 Tr[quadrupol]      -968.402724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248944 eV
 added-field ion interaction         17.048644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19120E-01    rms(broyden)= 0.19120E-01
  rms(prec ) = 0.22167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0984
  8.1208  8.1208  5.2981  5.2981  4.3889  4.0639  3.5150  3.1165  2.5997  2.5997
  2.7686  2.5650  2.0278  2.0278  2.1405  2.1405  1.9152  1.9152  0.0183  1.5391
  1.5391  1.1623  1.1623  1.4196  1.4196  1.3079  1.3079  0.1336  0.6010  0.6010
  0.2701  0.9453  0.9453  0.5561  0.5561  0.6843  0.6843  0.8540  0.8540  0.7515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48804637
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.04544622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94482459
  PAW double counting   =      7166.16551861    -7182.57052362
  entropy T*S    EENTRO =        -0.00514470
  eigenvalues    EBANDS =     -1032.63187224
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31669912 eV

  energy without entropy =     -155.31155442  energy(sigma->0) =     -155.31412677


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      0.8298: real time      0.8360
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     15.8246: real time     15.9721
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1552: real time      1.1628
    MIXING:  cpu time      0.1002: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     17.9158: real time     18.0782

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4226868E-03  (-0.3166950E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2833043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900011     -2.016379 electrons x Angstroem
 Tr[quadrupol]      -968.436991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247130 eV
 added-field ion interaction         16.986403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14353E-01    rms(broyden)= 0.14353E-01
  rms(prec ) = 0.16529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1258
  8.4442  8.4442  5.6779  5.6779  4.4018  3.8614  3.2996  3.1943  3.1943  2.8033
  2.8033  2.5812  2.1618  2.1618  2.2598  2.2598  1.8558  1.8558  1.5540  1.5540
  1.1249  1.1249  1.5565  1.5565  1.4175  1.4175  0.0213  0.1359  0.2022  0.9090
  0.9090  0.7777  0.7777  0.6067  0.6067  0.3844  0.5682  0.5682  0.8461  0.8461
  0.7528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42761977
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.70797405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94373950
  PAW double counting   =      7166.18479507    -7182.58969903
  entropy T*S    EENTRO =        -0.00547883
  eigenvalues    EBANDS =     -1032.90802233
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31712181 eV

  energy without entropy =     -155.31164298  energy(sigma->0) =     -155.31438240


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8348
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     15.0209: real time     15.1405
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1530: real time      1.1603
    MIXING:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     17.1153: real time     17.2473

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1323278E-02  (-0.8640621E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2794172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905857     -2.029476 electrons x Angstroem
 Tr[quadrupol]      -968.370525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250351 eV
 added-field ion interaction         17.096736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95026E-02    rms(broyden)= 0.95024E-02
  rms(prec ) = 0.11688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1408
  8.3926  8.3926  5.8923  5.8923  4.3805  3.9202  3.4088  3.3384  3.3384  2.8591
  2.6694  2.6694  2.1620  2.1620  2.3278  2.3278  2.1625  1.6316  1.6316  1.8432
  1.7211  1.1550  1.1550  0.0131  1.4245  1.4245  1.2667  1.2667  0.7711  0.7711
  0.1487  0.3327  0.3327  0.8203  0.8203  0.5145  0.5145  0.9178  0.9178  0.7579
  0.7579  0.7068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.53473171
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.70668853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94533094
  PAW double counting   =      7166.48394981    -7182.88879184
  entropy T*S    EENTRO =        -0.00635603
  eigenvalues    EBANDS =     -1033.01587267
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31579853 eV

  energy without entropy =     -155.30944250  energy(sigma->0) =     -155.31262052


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      0.8317: real time      0.8365
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     16.2691: real time     16.3919
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1536: real time      1.1607
    MIXING:  cpu time      0.1100: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time     18.3729: real time     18.5082

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.6206478E-03  (-0.1295796E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2798304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905943     -2.029669 electrons x Angstroem
 Tr[quadrupol]      -968.337162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250398 eV
 added-field ion interaction         17.098366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83504E-02    rms(broyden)= 0.83504E-02
  rms(prec ) = 0.10189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1107
  8.2704  8.2704  5.7254  5.7254  4.6836  4.1264  3.8638  3.4495  3.1182  2.8498
  2.6720  2.6720  2.0882  2.0882  2.2388  2.2200  2.2200  0.0118  1.8581  1.8581
  1.1357  1.1357  1.3553  1.3553  1.5934  1.5934  1.4538  1.4538  0.1460  0.4332
  0.4332  0.7680  0.7680  0.2980  0.8250  0.8250  0.5112  0.5112  0.9210  0.9210
  0.9743  0.6756  0.6627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.53631384
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.65597060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94622711
  PAW double counting   =      7166.57333604    -7182.97826655
  entropy T*S    EENTRO =        -0.00624998
  eigenvalues    EBANDS =     -1033.06846582
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31517788 eV

  energy without entropy =     -155.30892791  energy(sigma->0) =     -155.31205289


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      0.8486: real time      0.8536
    SETDIJ:  cpu time      0.2553: real time      0.2561
     EDDAV:  cpu time     14.8680: real time     15.0187
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1516: real time      1.1611
    MIXING:  cpu time      0.1084: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time     17.2326: real time     17.3995

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2453262E-03  (-0.8924696E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2806914 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904338     -2.026072 electrons x Angstroem
 Tr[quadrupol]      -968.325663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249512 eV
 added-field ion interaction         17.068060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66784E-02    rms(broyden)= 0.66784E-02
  rms(prec ) = 0.78949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1327
  8.0342  8.0342  6.2139  6.2139  4.8850  4.3940  3.8445  3.4142  3.0618  2.8314
  2.5805  2.5805  2.4628  2.4090  2.4090  2.1163  2.1163  1.9120  1.9120  1.8277
  0.0122  1.1616  1.1616  1.3231  1.3231  1.5078  1.5078  1.3397  1.3397  0.1484
  0.8104  0.8104  0.2801  0.8440  0.8440  0.6004  0.6004  0.5200  0.5200  0.5556
  0.9805  0.8392  0.8392  0.7174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50689508
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.49676754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94605691
  PAW double counting   =      7166.62249012    -7183.02740750
  entropy T*S    EENTRO =        -0.00605551
  eigenvalues    EBANDS =     -1033.19853285
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31542321 eV

  energy without entropy =     -155.30936770  energy(sigma->0) =     -155.31239546


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      0.8273: real time      0.8326
    SETDIJ:  cpu time      0.0096: real time      0.0098
     EDDAV:  cpu time     16.1228: real time     16.2578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1498: real time      1.1586
    MIXING:  cpu time      0.1056: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     18.2155: real time     18.3659

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2127044E-02  (-0.1390012E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2796967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903053     -2.023195 electrons x Angstroem
 Tr[quadrupol]      -968.427629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248803 eV
 added-field ion interaction         17.043823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85607E-02    rms(broyden)= 0.85607E-02
  rms(prec ) = 0.10467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2022
  8.7296  8.7296  5.4404  4.6635  4.6635  4.5767  3.9320  3.4001  3.0257  3.0257
  2.6240  2.6240  2.3213  2.3213  2.0009  2.0009  2.0385  2.0385  1.7888  1.7888
  0.0109  1.2218  1.2218  0.8401  0.8401  0.1869  1.3512  1.3512  1.3155  1.1284
  1.1284  0.2986  0.4829  0.4829  0.7670  0.7670  0.6590  0.6590  0.7361  0.9048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48336565
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.07530053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94310658
  PAW double counting   =      7166.64996689    -7183.05465235
  entropy T*S    EENTRO =        -0.00632280
  eigenvalues    EBANDS =     -1033.59561179
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31755025 eV

  energy without entropy =     -155.31122746  energy(sigma->0) =     -155.31438886


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      0.8252: real time      0.8313
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     15.5469: real time     15.6892
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1547: real time      1.1617
    MIXING:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     17.6338: real time     17.7897

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2510843E-02  (-0.2359673E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2790565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900317     -2.017065 electrons x Angstroem
 Tr[quadrupol]      -968.528047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247298 eV
 added-field ion interaction         16.992181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11176E-01    rms(broyden)= 0.11176E-01
  rms(prec ) = 0.13633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2135
  8.8864  8.8864  5.4431  5.2784  4.7729  4.2242  4.0051  3.3800  3.1983  3.1983
  2.6172  2.6172  2.3177  2.3177  1.9583  1.9583  1.9621  1.9621  2.0209  2.0209
  0.0107  0.9241  0.9241  1.1554  1.1554  1.5062  1.3534  1.3534  0.2952  0.2952
  0.1958  1.1142  1.1142  0.8711  0.8711  0.4764  0.6601  0.6601  0.7388  0.7388
  1.3160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.43322915
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.42445402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93931758
  PAW double counting   =      7166.76935295    -7183.17399667
  entropy T*S    EENTRO =        -0.00650065
  eigenvalues    EBANDS =     -1034.19490753
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32006110 eV

  energy without entropy =     -155.31356045  energy(sigma->0) =     -155.31681077


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      0.8243: real time      0.8290
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     17.0635: real time     17.2113
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1563: real time      1.1633
    MIXING:  cpu time      0.1037: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     19.1566: real time     19.3168

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4760294E-03  (-0.1560529E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2791319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899087     -2.014307 electrons x Angstroem
 Tr[quadrupol]      -968.540459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246622 eV
 added-field ion interaction         16.968953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10756E-01    rms(broyden)= 0.10756E-01
  rms(prec ) = 0.13123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1776
  8.7419  8.7419  5.4089  5.3119  4.7800  4.3588  3.9929  3.3588  3.2494  3.2494
  2.6001  2.6001  2.3881  2.3881  1.9572  1.9572  2.1336  2.1336  0.0121  0.3868
  0.3868  0.1785  0.2243  0.9337  0.9337  1.7567  1.5862  1.5862  1.4608  1.4608
  1.5269  0.9183  0.9183  0.5060  0.6697  0.6697  1.0936  1.0936  1.1507  1.1507
  0.6906  0.8135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41067665
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.28261563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93882890
  PAW double counting   =      7166.79699750    -7183.20165665
  entropy T*S    EENTRO =        -0.00648720
  eigenvalues    EBANDS =     -1034.31417878
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32053713 eV

  energy without entropy =     -155.31404993  energy(sigma->0) =     -155.31729353


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      0.8227: real time      0.8275
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     13.4234: real time     13.5221
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1589: real time      1.1662
    MIXING:  cpu time      0.1079: real time      0.1085
    --------------------------------------------
      LOOP:  cpu time     15.5203: real time     15.6317

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1188999E-03  (-0.9456351E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2791456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898670     -2.013373 electrons x Angstroem
 Tr[quadrupol]      -968.541078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246394 eV
 added-field ion interaction         16.961086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10670E-01    rms(broyden)= 0.10670E-01
  rms(prec ) = 0.13021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1706
  8.7805  8.7805  5.4601  5.0543  5.0543  4.7329  3.7030  3.7030  3.3037  3.3037
  2.6091  2.6091  2.3733  2.3166  2.0210  2.0210  2.2029  2.0609  2.0014  2.0014
  0.0117  1.6242  1.6242  0.2060  0.2544  0.2544  0.9588  0.9588  0.4551  0.4551
  1.3173  1.3173  0.9604  0.9604  0.5021  0.6907  0.6907  1.1161  1.1161  0.7205
  0.9489  0.9489  1.1493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40303873
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.23357509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93873743
  PAW double counting   =      7166.79576505    -7183.20041462
  entropy T*S    EENTRO =        -0.00648475
  eigenvalues    EBANDS =     -1034.35562086
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32065603 eV

  energy without entropy =     -155.31417127  energy(sigma->0) =     -155.31741365


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      0.8226: real time      0.8275
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time     13.4177: real time     13.5191
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1599
    MIXING:  cpu time      0.1105: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time     15.5149: real time     15.6309

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4075047E-03  (-0.7987749E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2790128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897585     -2.010944 electrons x Angstroem
 Tr[quadrupol]      -968.531771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245799 eV
 added-field ion interaction         16.940619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11226E-01    rms(broyden)= 0.11226E-01
  rms(prec ) = 0.13685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2265
  8.8115  8.8115  7.2961  5.4448  4.6242  4.3322  4.3322  4.0146  3.4059  2.9693
  2.7384  2.7384  2.6362  2.2549  2.2549  2.2282  2.2282  1.9890  1.9890  1.9516
  0.0114  1.1300  1.1300  1.6131  1.4552  1.4552  1.3726  1.3726  0.7724  0.7724
  0.1935  0.2661  0.6035  0.6035  1.0405  1.0405  0.9177  0.9177  1.0207  0.6536
  0.6536  0.5065  0.7056  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.38316538
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.07565404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93849303
  PAW double counting   =      7166.77574224    -7183.18035124
  entropy T*S    EENTRO =        -0.00650236
  eigenvalues    EBANDS =     -1034.49385461
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32106353 eV

  energy without entropy =     -155.31456117  energy(sigma->0) =     -155.31781235


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      0.8117: real time      0.8177
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     15.6965: real time     15.8261
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1521: real time      1.1595
    MIXING:  cpu time      0.1011: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     17.7687: real time     17.9124

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2680570E-02  (-0.2868206E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2781169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892248     -1.998987 electrons x Angstroem
 Tr[quadrupol]      -968.531101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242885 eV
 added-field ion interaction         16.839892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14833E-01    rms(broyden)= 0.14833E-01
  rms(prec ) = 0.18038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1580
  7.5146  7.5146  7.2169  4.4693  4.4693  4.0574  4.0574  3.3641  2.8609  2.8609
  0.7900  0.7900  0.0110  2.4801  2.4801  2.3752  2.3752  2.1151  2.1151  2.0324
  1.9105  1.3656  1.3656  1.6158  1.6158  1.5185  1.5185  0.2161  0.3000  0.8609
  0.8609  1.0661  1.0661  0.4226  0.9537  0.9537  0.5510  0.7723  0.7723  0.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.28535324
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.24254622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93642455
  PAW double counting   =      7166.72855521    -7183.13303376
  entropy T*S    EENTRO =        -0.00653453
  eigenvalues    EBANDS =     -1035.22986068
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32374410 eV

  energy without entropy =     -155.31720957  energy(sigma->0) =     -155.32047684


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8282
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     15.3234: real time     15.4410
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1547: real time      1.1617
    MIXING:  cpu time      0.1008: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     17.4121: real time     17.5425

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2063686E-02  (-0.4988865E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2740547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902814     -2.022658 electrons x Angstroem
 Tr[quadrupol]      -968.561598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248672 eV
 added-field ion interaction         17.039304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33941E-01    rms(broyden)= 0.33941E-01
  rms(prec ) = 0.41041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3026
  9.7029  9.7029  7.0747  4.1355  4.1355  4.6050  4.3471  4.3471  2.9238  2.7904
  2.7904  2.2769  2.2769  2.4727  2.4727  0.0108  2.1044  2.1044  1.9395  1.9395
  1.8535  1.8535  0.1845  0.3231  0.3231  1.0209  1.0209  0.9300  0.9300  1.0762
  1.0762  1.2599  1.2599  1.3409  1.3409  0.6527  0.6527  0.7168  0.7168  0.8604
  0.8604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47897868
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.42064508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94146093
  PAW double counting   =      7166.65513397    -7183.05975193
  entropy T*S    EENTRO =        -0.00702966
  eigenvalues    EBANDS =     -1033.24772540
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32168041 eV

  energy without entropy =     -155.31465075  energy(sigma->0) =     -155.31816558


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      0.8240: real time      0.8287
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     16.5259: real time     16.6476
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1558: real time      1.1627
    MIXING:  cpu time      0.1014: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     18.6159: real time     18.7502

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.7073978E-03  (-0.2250049E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2741095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904277     -2.025936 electrons x Angstroem
 Tr[quadrupol]      -968.558607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249478 eV
 added-field ion interaction         17.066916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33828E-01    rms(broyden)= 0.33828E-01
  rms(prec ) = 0.40871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2264
  8.5831  8.5831  7.3742  4.2986  4.2986  4.6137  4.3892  4.3892  2.9281  2.8155
  2.8155  2.2645  2.2645  2.4729  2.4729  2.0757  2.0757  1.9917  1.9233  1.9233
  0.0111  1.7627  0.6286  0.6286  0.1853  0.9354  0.9354  0.3621  0.3621  1.0575
  1.0575  1.2847  1.2847  1.3392  1.3392  0.8912  0.8912  0.6451  0.6451  1.0795
  0.7311  0.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50578425
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.79280713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94257614
  PAW double counting   =      7166.69676139    -7183.10143618
  entropy T*S    EENTRO =        -0.00701321
  eigenvalues    EBANDS =     -1032.90273637
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32097302 eV

  energy without entropy =     -155.31395981  energy(sigma->0) =     -155.31746641


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      0.8316: real time      0.8359
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.9909: real time     16.1128
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1563: real time      1.1632
    MIXING:  cpu time      0.1100: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time     18.0920: real time     18.2257

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2746300E-02  (-0.1653271E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2743229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909214     -2.036997 electrons x Angstroem
 Tr[quadrupol]      -968.520541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252210 eV
 added-field ion interaction         17.160094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32681E-01    rms(broyden)= 0.32681E-01
  rms(prec ) = 0.39524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1982
  7.8603  7.8603  7.6684  4.5597  4.5597  4.6983  4.3738  4.3738  3.2334  2.8973
  2.7024  2.7024  2.3665  2.3665  2.2012  2.2012  2.0958  2.0958  0.8753  0.8753
  0.0112  1.9851  1.7780  1.7780  0.1770  0.9259  0.9259  0.3271  0.3271  1.0991
  1.0991  1.3623  1.3623  0.5730  0.5730  0.8337  0.8337  0.7340  0.7340  1.1609
  1.1609  1.0885  1.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59623047
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.48906644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94651000
  PAW double counting   =      7166.69724115    -7183.10205835
  entropy T*S    EENTRO =        -0.00695037
  eigenvalues    EBANDS =     -1032.29803126
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31822672 eV

  energy without entropy =     -155.31127635  energy(sigma->0) =     -155.31475153


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8374
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.0767: real time     14.1825
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1564: real time      1.1639
    MIXING:  cpu time      0.1113: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time     16.1811: real time     16.2999

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1340992E-02  (-0.6157630E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2746660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906483     -2.030879 electrons x Angstroem
 Tr[quadrupol]      -968.521301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250697 eV
 added-field ion interaction         17.108555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31042E-01    rms(broyden)= 0.31042E-01
  rms(prec ) = 0.37537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1655
  7.9048  7.9048  7.6285  4.6301  4.6301  4.7140  4.4221  4.4221  3.2443  2.9118
  2.7261  2.3544  2.3544  2.5805  0.7967  0.7967  2.2700  2.0494  2.0494  2.1546
  0.0286  0.0286  2.0478  1.7505  1.7505  0.2510  0.2510  0.9273  0.9273  0.7548
  0.7548  1.4972  1.1274  1.1274  1.2794  1.2794  0.7145  0.7145  0.6695  0.7655
  0.7655  1.1436  1.1436  1.0356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.54620458
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.12647750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94460509
  PAW double counting   =      7166.70699384    -7183.11178903
  entropy T*S    EENTRO =        -0.00695982
  eigenvalues    EBANDS =     -1032.61004294
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31956771 eV

  energy without entropy =     -155.31260789  energy(sigma->0) =     -155.31608780


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      0.8275: real time      0.8326
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     15.7088: real time     15.8480
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1589: real time      1.1660
    MIXING:  cpu time      0.1044: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     17.8071: real time     17.9592

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1793840E-02  (-0.7427886E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2748851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904082     -2.025500 electrons x Angstroem
 Tr[quadrupol]      -968.506084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249371 eV
 added-field ion interaction         17.063238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29404E-01    rms(broyden)= 0.29404E-01
  rms(prec ) = 0.35610E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0955
  7.2757  7.2757  5.5546  2.5231  2.5231  4.5756  4.0425  3.2364  3.2364  2.3299
  2.3299  2.7658  2.7658  2.8321  2.5353  2.5353  2.0304  2.0304  2.0577  1.9238
  0.0091  1.0196  1.0196  0.3481  0.3481  0.2817  1.3672  1.3672  0.8366  0.8366
  1.3832  1.3832  1.2741  1.0354  1.0354  0.6697  0.6697  0.6968  0.8199  1.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50221409
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.72417714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94264682
  PAW double counting   =      7166.80177702    -7183.20662072
  entropy T*S    EENTRO =        -0.00695028
  eigenvalues    EBANDS =     -1032.96814943
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32136155 eV

  energy without entropy =     -155.31441127  energy(sigma->0) =     -155.31788641


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      0.8228: real time      0.8275
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time     15.0298: real time     15.1454
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1507: real time      1.1578
    MIXING:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     17.1173: real time     17.2453

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1148570E-01  (-0.1322418E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2707209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898928     -2.013951 electrons x Angstroem
 Tr[quadrupol]      -968.420169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246535 eV
 added-field ion interaction         16.965953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49015E-01    rms(broyden)= 0.49015E-01
  rms(prec ) = 0.59278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0968
  7.3609  7.3609  4.2920  5.7205  4.5412  3.9985  2.7870  2.7870  3.2226  3.2226
  3.0253  2.7797  2.7797  2.5133  2.5133  0.7317  0.7317  2.0643  2.0643  2.0362
  1.9371  0.0097  1.2463  1.2463  1.3358  1.3358  0.2439  0.2439  0.9212  0.9212
  0.4139  0.8170  0.8170  0.6678  0.6955  0.6955  0.8319  0.9544  1.2887  1.3970
  1.4163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40776373
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.08217618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93743467
  PAW double counting   =      7167.03239325    -7183.43722895
  entropy T*S    EENTRO =        -0.00654938
  eigenvalues    EBANDS =     -1034.52238247
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33284725 eV

  energy without entropy =     -155.32629788  energy(sigma->0) =     -155.32957256


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      0.8278: real time      0.8326
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     14.9060: real time     15.0279
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1511: real time      1.1607
    MIXING:  cpu time      0.1048: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     16.9967: real time     17.1338

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.9971702E-02  (-0.2266182E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2753991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905862     -2.029487 electrons x Angstroem
 Tr[quadrupol]      -968.425629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250353 eV
 added-field ion interaction         17.096829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26547E-01    rms(broyden)= 0.26547E-01
  rms(prec ) = 0.32184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0323
  6.2486  5.8439  5.8439  3.3243  3.3243  4.6028  4.0997  4.0997  1.2276  1.8400
  1.8400  3.0675  3.0675  2.7194  2.7194  2.4805  2.4805  2.0658  2.0658  2.0351
  1.9333  0.0098  1.4009  1.4009  1.1298  1.1298  0.2358  0.2358  1.4048  1.4048
  1.3056  1.0739  1.0739  0.8586  0.8586  0.4243  0.6245  0.6245  0.5945  0.9383
  0.9383  0.7605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.53482212
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.58280420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93893177
  PAW double counting   =      7166.89555298    -7183.30035704
  entropy T*S    EENTRO =        -0.00687947
  eigenvalues    EBANDS =     -1034.14003978
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32287555 eV

  energy without entropy =     -155.31599608  energy(sigma->0) =     -155.31943581


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8325
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     15.7138: real time     15.8976
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1675: real time      1.1774
    MIXING:  cpu time      0.1106: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time     17.8261: real time     18.0269

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.2866549E-02  (-0.3451625E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2750188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912822     -2.045079 electrons x Angstroem
 Tr[quadrupol]      -968.411671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254215 eV
 added-field ion interaction         17.228182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29766E-01    rms(broyden)= 0.29766E-01
  rms(prec ) = 0.36031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1369
  8.1177  8.1177  6.2687  4.3247  4.3247  4.6163  4.1615  4.1615  3.0999  3.0999
  2.8986  2.8986  0.5851  2.5038  2.5038  2.0253  2.0253  1.5906  1.5906  2.0408
  1.8775  1.8775  1.6028  1.6028  0.0213  0.0213  0.8974  0.8974  1.4388  1.4388
  0.2111  0.9207  0.9207  0.4323  0.4323  0.9617  0.9617  0.5071  0.5927  0.6998
  0.6998  0.8971  1.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.66231278
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.91468251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94062488
  PAW double counting   =      7166.55918908    -7182.96371167
  entropy T*S    EENTRO =        -0.00699353
  eigenvalues    EBANDS =     -1033.93464612
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32000900 eV

  energy without entropy =     -155.31301548  energy(sigma->0) =     -155.31651224


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      0.8421: real time      0.8480
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     16.5306: real time     16.6523
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1697: real time      1.1773
    MIXING:  cpu time      0.1122: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time     18.6597: real time     18.7956

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.5884244E-02  (-0.1496200E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2735374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926809     -2.076417 electrons x Angstroem
 Tr[quadrupol]      -968.356962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262066 eV
 added-field ion interaction         17.492181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36358E-01    rms(broyden)= 0.36358E-01
  rms(prec ) = 0.44220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1339
  7.8170  7.8170  6.4380  3.7037  4.6889  4.2562  4.0059  3.0135  3.0135  3.4543
  3.4543  2.8265  2.8265  2.4637  2.4637  2.4107  0.1658  1.9127  1.9127  1.9528
  1.8798  1.8798  0.0066  1.5016  1.5016  1.7623  0.1676  0.9888  0.9888  1.4652
  1.3858  0.4175  0.4175  0.8811  0.8811  0.5568  0.5568  0.6305  0.6305  1.0111
  1.0111  0.8453  0.8453  1.0833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.91846123
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.45789883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95131057
  PAW double counting   =      7166.36226833    -7182.76688771
  entropy T*S    EENTRO =        -0.00692419
  eigenvalues    EBANDS =     -1032.65235224
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31412476 eV

  energy without entropy =     -155.30720057  energy(sigma->0) =     -155.31066266


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      0.8253: real time      0.8303
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     16.3898: real time     16.5149
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1998: real time      1.2070
    MIXING:  cpu time      0.1044: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     18.5286: real time     18.6666

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1040228E-03  (-0.7955605E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2726911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927898     -2.078857 electrons x Angstroem
 Tr[quadrupol]      -968.364240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262682 eV
 added-field ion interaction         17.512736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40295E-01    rms(broyden)= 0.40295E-01
  rms(prec ) = 0.49008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2495
 10.6351 10.6351  6.5772  4.3702  4.3702  4.2232  3.5887  3.5887  2.6526  2.6526
  2.8551  2.8551  0.4706  2.5064  2.4117  2.4117  0.5648  0.5648  2.0443  0.0041
  1.8220  1.6081  1.6081  1.4695  1.4695  0.1904  1.3677  0.3572  0.6972  0.6972
  0.9520  0.9520  0.9980  0.9980  0.5709  0.5709  1.0981  0.9499  0.8104  0.8104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.93839988
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.50659734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95193643
  PAW double counting   =      7166.36325896    -7182.76784526
  entropy T*S    EENTRO =        -0.00696545
  eigenvalues    EBANDS =     -1032.62431408
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31422878 eV

  energy without entropy =     -155.30726333  energy(sigma->0) =     -155.31074606


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8355
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time     16.1268: real time     16.2475
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1710: real time      1.1780
    MIXING:  cpu time      0.1008: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time     18.2456: real time     18.3795

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.6249878E-03  (-0.8912864E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2717935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929484     -2.082410 electrons x Angstroem
 Tr[quadrupol]      -968.492567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263581 eV
 added-field ion interaction         17.542665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44162E-01    rms(broyden)= 0.44162E-01
  rms(prec ) = 0.53775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2976
 11.3122 11.3122  6.3698  4.3507  4.3507  4.2400  3.5193  3.5193  2.9184  2.9184
  0.9181  2.8919  2.8919  2.5697  2.4243  2.4243  2.1733  1.9481  1.8510  1.7080
  1.7080  0.0045  0.6050  0.6050  1.4746  1.4746  0.1668  1.1391  1.1391  0.9406
  0.9406  1.1469  1.1469  0.3503  0.6560  0.6560  0.9212  0.7867  0.5359  0.5359
  0.6567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.96743111
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.87629428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95072128
  PAW double counting   =      7166.12265803    -7182.52689891
  entropy T*S    EENTRO =        -0.00705239
  eigenvalues    EBANDS =     -1032.28331668
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31485377 eV

  energy without entropy =     -155.30780137  energy(sigma->0) =     -155.31132757


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      0.8256: real time      0.8301
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     13.0116: real time     13.1071
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1690: real time      1.1758
    MIXING:  cpu time      0.1011: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     15.1167: real time     15.2246

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1589921E-03  (-0.1667128E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2717571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929705     -2.082904 electrons x Angstroem
 Tr[quadrupol]      -968.474505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263706 eV
 added-field ion interaction         17.546828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44272E-01    rms(broyden)= 0.44272E-01
  rms(prec ) = 0.53919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3100
 11.3689 11.3689  6.6039  2.3412  3.9153  3.9153  4.4226  4.4226  4.1022  2.7581
  2.7581  2.8041  2.8041  2.6995  2.3865  2.3865  2.2822  1.9675  1.7001  1.7001
  1.7780  0.0046  1.4806  1.4806  1.1721  1.1721  1.1675  1.1675  0.9556  0.9556
  0.5063  0.5063  0.2036  0.2721  0.6109  0.6109  0.7119  0.7119  0.5022  0.6435
  0.9206  0.7797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97146839
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.83765452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95141379
  PAW double counting   =      7166.15835594    -7182.56266659
  entropy T*S    EENTRO =        -0.00705399
  eigenvalues    EBANDS =     -1032.32645588
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31469478 eV

  energy without entropy =     -155.30764079  energy(sigma->0) =     -155.31116778


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      0.8290: real time      0.8332
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     12.6108: real time     12.7240
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1695: real time      1.1783
    MIXING:  cpu time      0.1082: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time     14.7240: real time     14.8514

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1095955E-03  (-0.5002189E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2715103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929893     -2.083326 electrons x Angstroem
 Tr[quadrupol]      -968.488750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263812 eV
 added-field ion interaction         17.550377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45298E-01    rms(broyden)= 0.45298E-01
  rms(prec ) = 0.55180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1920
  8.3413  8.3413  7.1655  2.5647  4.6234  4.0417  4.0417  4.1436  3.9314  3.0777
  3.0777  2.9522  2.9522  2.6563  2.4344  2.4344  0.4405  0.4405  2.2119  1.9077
  1.9077  1.9745  0.0046  1.7733  1.5005  1.2108  1.2108  1.2723  1.2723  1.0503
  1.0503  0.1961  0.2915  1.2405  0.6393  0.6393  0.8891  0.8891  0.6151  0.6151
  0.7210  0.7210  0.7928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97491101
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.94163946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95142792
  PAW double counting   =      7166.13085400    -7182.53513554
  entropy T*S    EENTRO =        -0.00706401
  eigenvalues    EBANDS =     -1032.22605637
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31480437 eV

  energy without entropy =     -155.30774036  energy(sigma->0) =     -155.31127237


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      0.8255: real time      0.8310
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     12.4755: real time     12.5697
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1693: real time      1.1763
    MIXING:  cpu time      0.1083: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time     14.5865: real time     14.6938

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2425362E-05  (-0.2370030E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2715188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929872     -2.083278 electrons x Angstroem
 Tr[quadrupol]      -968.488898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263800 eV
 added-field ion interaction         17.549978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45264E-01    rms(broyden)= 0.45264E-01
  rms(prec ) = 0.55138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1610
  7.7825  7.7825  7.2448  4.2241  4.6340  4.2080  3.9384  3.9384  3.7030  3.1489
  3.1489  3.0431  3.0431  2.6381  2.4264  2.4264  2.2119  1.8948  1.8948  1.9310
  1.8753  0.4688  0.4688  0.0041  1.5023  1.2077  1.2077  1.2828  1.2828  1.0546
  1.0546  0.0904  1.2558  0.1964  0.6450  0.6450  0.3532  0.8910  0.8910  0.6148
  0.6148  0.7090  0.7090  0.7966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97452427
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.94223501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95140592
  PAW double counting   =      7166.13018613    -7182.53446735
  entropy T*S    EENTRO =        -0.00706375
  eigenvalues    EBANDS =     -1032.22505509
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31480680 eV

  energy without entropy =     -155.30774305  energy(sigma->0) =     -155.31127492


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      0.8259: real time      0.8306
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     12.1929: real time     12.2984
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1698: real time      1.1798
    MIXING:  cpu time      0.1032: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     14.3000: real time     14.4213

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7076508E-04  (-0.3300206E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2715764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929840     -2.083207 electrons x Angstroem
 Tr[quadrupol]      -968.497668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263782 eV
 added-field ion interaction         17.549377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44994E-01    rms(broyden)= 0.44994E-01
  rms(prec ) = 0.54815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2067
  8.9922  8.9922  4.1674  6.2889  4.5626  3.9900  3.8018  3.8018  2.9520  2.9520
  3.0350  2.8349  2.6121  2.2046  2.2046  2.1699  1.9854  1.9854  0.0032  0.4362
  0.4362  0.1136  0.1783  0.9665  0.9665  1.2287  1.2287  1.6516  1.4690  1.4690
  0.5619  0.5619  0.7743  0.7743  1.1912  1.1912  0.8009  0.8009  0.8485  1.0829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97394057
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.96091130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95106578
  PAW double counting   =      7166.10333963    -7182.50760311
  entropy T*S    EENTRO =        -0.00706653
  eigenvalues    EBANDS =     -1032.20554069
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31487756 eV

  energy without entropy =     -155.30781103  energy(sigma->0) =     -155.31134430


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      0.8290: real time      0.8334
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     14.2095: real time     14.3269
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1532: real time      1.1603
    MIXING:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     16.2954: real time     16.4249

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1857194E-02  (-0.2052880E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2735532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928669     -2.080583 electrons x Angstroem
 Tr[quadrupol]      -968.539483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263118 eV
 added-field ion interaction         17.527272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36379E-01    rms(broyden)= 0.36379E-01
  rms(prec ) = 0.44317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1415
  8.4598  8.4598  6.3820  2.6412  4.4551  3.9695  3.5793  3.5793  3.0426  3.0426
  3.2605  2.8072  2.8072  2.3545  2.3545  1.9364  1.9364  1.9748  1.9748  1.1307
  1.1307  0.0036  0.2069  0.2069  0.4853  0.4853  0.5672  0.5672  1.5721  1.5721
  1.1028  1.1028  0.9517  0.9517  0.6965  0.6965  1.3990  1.2505  0.9636  0.9636
  0.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.95249960
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.64637281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94381886
  PAW double counting   =      7166.03530641    -7182.43958802
  entropy T*S    EENTRO =        -0.00706571
  eigenvalues    EBANDS =     -1032.49323116
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31673476 eV

  energy without entropy =     -155.30966905  energy(sigma->0) =     -155.31320190


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      0.8317: real time      0.8362
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     16.2661: real time     16.3964
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1464: real time      1.1630
    MIXING:  cpu time      0.1059: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     18.3561: real time     18.5082

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1665701E-02  (-0.4746898E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931384     -2.086666 electrons x Angstroem
 Tr[quadrupol]      -968.513250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264659 eV
 added-field ion interaction         17.578522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42853E-01    rms(broyden)= 0.42853E-01
  rms(prec ) = 0.52265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2095
  7.8909  7.8909  6.8200  6.9739  4.5563  3.9535  3.5306  3.5306  3.5626  3.5626
  3.2406  2.8091  2.8091  2.3793  2.2354  2.2354  2.0855  2.0855  1.8710  1.4637
  1.4637  1.2484  1.2484  0.0054  0.3410  0.3410  0.0756  0.1828  0.9562  0.9562
  0.5616  0.5616  1.4213  1.2424  1.1388  1.1388  0.6317  0.6317  0.6938  0.6938
  0.7749  1.0053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.00220879
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.01086968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94270581
  PAW double counting   =      7165.86443285    -7182.26869294
  entropy T*S    EENTRO =        -0.00719555
  eigenvalues    EBANDS =     -1032.17888782
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31840046 eV

  energy without entropy =     -155.31120491  energy(sigma->0) =     -155.31480268


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8357
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     14.7420: real time     14.8566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1538: real time      1.1605
    MIXING:  cpu time      0.1054: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     16.8403: real time     16.9672

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2151749E-02  (-0.2106031E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2732947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929305     -2.082008 electrons x Angstroem
 Tr[quadrupol]      -968.430467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263479 eV
 added-field ion interaction         17.539277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36974E-01    rms(broyden)= 0.36974E-01
  rms(prec ) = 0.45056E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2171
  8.6129  7.2487  7.2487  7.2659  4.7138  3.7537  3.7537  3.9590  3.2744  3.2744
  3.3115  2.7170  2.7170  2.5623  2.5623  2.1839  2.1839  2.1538  1.8219  1.8219
  0.0051  0.2878  0.2878  0.1899  0.1899  1.4710  1.4710  0.4508  0.4508  0.9483
  0.9483  0.7247  0.7247  1.2287  1.2287  0.9331  0.9331  0.7646  0.8180  0.8180
  1.2451  1.1127  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.96414476
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.56006200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93817096
  PAW double counting   =      7165.95783528    -7182.36232321
  entropy T*S    EENTRO =        -0.00719707
  eigenvalues    EBANDS =     -1032.58901902
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32055221 eV

  energy without entropy =     -155.31335513  energy(sigma->0) =     -155.31695367


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      0.8358: real time      0.8405
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.2570: real time     16.3883
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1530: real time      1.1603
    MIXING:  cpu time      0.1140: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time     18.3637: real time     18.5076

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2000908E-02  (-0.1669632E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2740998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926650     -2.076061 electrons x Angstroem
 Tr[quadrupol]      -968.373751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261976 eV
 added-field ion interaction         17.489179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33244E-01    rms(broyden)= 0.33244E-01
  rms(prec ) = 0.40520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1932
  8.0285  7.1431  7.1431  6.9135  4.4488  4.4488  4.6680  3.9873  3.2942  2.8658
  2.8658  2.7775  2.7775  2.4833  2.4833  2.3694  2.3694  2.1522  1.9047  1.7739
  1.5265  1.5265  0.0034  0.3498  0.3498  0.2506  0.2506  0.9466  0.9466  0.5574
  0.5574  1.1012  1.1012  1.1776  1.1776  0.5529  0.5529  1.2420  1.1158  0.8637
  0.8637  0.8416  0.8416  0.9033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.91554951
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.97070030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93515644
  PAW double counting   =      7165.91025779    -7182.31472613
  entropy T*S    EENTRO =        -0.00720326
  eigenvalues    EBANDS =     -1033.12878524
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32255311 eV

  energy without entropy =     -155.31534985  energy(sigma->0) =     -155.31895148


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      0.8308: real time      0.8358
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     15.6985: real time     15.8256
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1596
    MIXING:  cpu time      0.1010: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time     17.7902: real time     17.9317

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1468007E-02  (-0.7585370E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2744450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924020     -2.070169 electrons x Angstroem
 Tr[quadrupol]      -968.308341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260491 eV
 added-field ion interaction         17.439545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31813E-01    rms(broyden)= 0.31813E-01
  rms(prec ) = 0.38756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1081
  8.3070  8.3070  5.2175  5.2175  4.2188  4.2188  3.7415  1.2973  3.2837  3.2837
  2.4037  2.4037  0.7257  2.8000  2.6240  2.6240  2.1896  2.1896  1.8931  1.5694
  1.5694  1.3585  1.3585  0.0154  0.0732  0.2593  0.2593  0.8779  0.8779  0.4975
  0.4975  1.1750  1.1750  0.9292  0.9292  0.6783  0.6783  0.9284  0.9284  0.7406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86740058
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.37823007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93400641
  PAW double counting   =      7166.00446056    -7182.40897116
  entropy T*S    EENTRO =        -0.00717547
  eigenvalues    EBANDS =     -1033.67341005
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32402112 eV

  energy without entropy =     -155.31684565  energy(sigma->0) =     -155.32043339


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8376
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     15.4411: real time     15.5697
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1589
    MIXING:  cpu time      0.1009: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     17.5313: real time     17.6762

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3603371E-02  (-0.2665367E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2736748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921040     -2.063492 electrons x Angstroem
 Tr[quadrupol]      -968.173452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258813 eV
 added-field ion interaction         17.383292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35202E-01    rms(broyden)= 0.35202E-01
  rms(prec ) = 0.42884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2781
  7.0882  8.3612  8.3612  6.2929  6.2929  4.2142  4.2142  3.5416  3.0525  3.0525
  3.0372  2.4446  2.4446  2.6853  2.4669  2.2443  2.2443  1.8954  1.6541  1.6541
  1.4638  1.4638  0.0054  0.2439  0.2439  0.4285  0.4285  0.7835  0.7835  0.5863
  0.5863  0.8569  0.8569  1.1507  1.1507  1.0199  1.0199  0.9628  0.6987  0.6987
  0.7276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81282497
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.59722643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93320085
  PAW double counting   =      7166.15155100    -7182.55620869
  entropy T*S    EENTRO =        -0.00707019
  eigenvalues    EBANDS =     -1034.40259409
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32762449 eV

  energy without entropy =     -155.32055430  energy(sigma->0) =     -155.32408940


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      0.8338: real time      0.8396
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     15.2938: real time     15.4144
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1556: real time      1.1628
    MIXING:  cpu time      0.1025: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     17.3916: real time     17.5258

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2925919E-04  (-0.1709381E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2736395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921070     -2.063560 electrons x Angstroem
 Tr[quadrupol]      -968.174507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258830 eV
 added-field ion interaction         17.383866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35208E-01    rms(broyden)= 0.35208E-01
  rms(prec ) = 0.42894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2190
  8.4037  8.4037  6.9163  6.2167  6.2167  4.2194  4.2194  3.5516  3.0276  3.0276
  3.0472  2.3948  2.3948  2.7402  2.4967  2.2198  2.2198  1.8940  1.6414  1.6414
  1.4190  1.4190  0.0472  0.0052  0.7774  0.7774  0.4317  0.4317  0.2483  0.2483
  0.6239  0.6239  1.2334  1.2334  0.8873  0.8873  1.0133  1.0133  0.8838  0.7254
  0.6876  0.6876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81338233
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.60659056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93321640
  PAW double counting   =      7166.14961024    -7182.55426636
  entropy T*S    EENTRO =        -0.00707234
  eigenvalues    EBANDS =     -1034.39377303
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32759523 eV

  energy without entropy =     -155.32052290  energy(sigma->0) =     -155.32405906


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      0.8317: real time      0.8370
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     12.7852: real time     12.8847
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1514: real time      1.1594
    MIXING:  cpu time      0.1084: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time     14.8857: real time     14.9994

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1330406E-03  (-0.7817164E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2737349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921136     -2.063708 electrons x Angstroem
 Tr[quadrupol]      -968.175811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258867 eV
 added-field ion interaction         17.385113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34745E-01    rms(broyden)= 0.34745E-01
  rms(prec ) = 0.42334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1983
  7.5117  8.7992  8.7992  5.8885  5.8885  4.1533  4.1533  3.5490  3.0409  3.0409
  3.0647  2.5535  2.5535  2.8105  2.5749  2.1877  2.1877  1.9499  1.6489  1.6489
  0.0623  0.0010  0.0324  0.4497  0.4497  1.3581  1.3581  0.7865  0.7865  0.3131
  0.3131  1.2808  1.2808  0.5729  0.5729  0.8839  0.8839  1.0516  1.0516  0.8855
  0.7365  0.7061  0.7061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81459178
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.62154280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93321316
  PAW double counting   =      7166.13640963    -7182.54105714
  entropy T*S    EENTRO =        -0.00707491
  eigenvalues    EBANDS =     -1034.37990001
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32746219 eV

  energy without entropy =     -155.32038729  energy(sigma->0) =     -155.32392474


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      0.8372: real time      0.8422
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     13.1367: real time     13.2362
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1596: real time      1.1678
    MIXING:  cpu time      0.1114: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     15.2514: real time     15.3648

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4743082E-03  (-0.5891442E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2738321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921444     -2.064396 electrons x Angstroem
 Tr[quadrupol]      -968.149695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259040 eV
 added-field ion interaction         17.390910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34531E-01    rms(broyden)= 0.34531E-01
  rms(prec ) = 0.42048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1334
  8.4598  8.4598  3.5637  5.4721  5.4721  2.9874  4.3082  4.3082  4.2911  3.5827
  3.0351  3.0351  2.2836  2.2836  2.6728  2.4639  2.3776  2.3776  2.0125  1.7096
  1.7096  0.1379  0.0060  0.4388  0.4388  1.3965  1.3965  1.0737  1.0737  0.1832
  0.3648  0.3648  0.7056  0.7056  0.5768  0.5768  1.1432  1.1432  1.0215  1.0215
  0.9190  0.9190  0.6989  0.6989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82021587
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.62589933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93338143
  PAW double counting   =      7166.00899801    -7182.41348941
  entropy T*S    EENTRO =        -0.00712203
  eigenvalues    EBANDS =     -1034.38097050
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32698788 eV

  energy without entropy =     -155.31986586  energy(sigma->0) =     -155.32342687


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8406
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     14.9069: real time     15.0284
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1541: real time      1.1611
    MIXING:  cpu time      0.1043: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     17.0093: real time     17.1443

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3495970E-03  (-0.4517567E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2734307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921548     -2.064629 electrons x Angstroem
 Tr[quadrupol]      -968.064026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259099 eV
 added-field ion interaction         17.392875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37572E-01    rms(broyden)= 0.37572E-01
  rms(prec ) = 0.45609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9768
  7.7748  7.7748  5.8526  5.8526  2.0996  3.8997  3.6047  3.2868  3.2868  2.6648
  2.6648  0.7534  0.7534  2.0669  2.0669  2.1957  2.1957  1.8921  1.4848  1.4848
  0.7113  0.7113  0.0043  1.3825  1.3825  0.1416  1.1243  1.1243  0.3762  0.4754
  0.4754  0.9498  0.9498  0.7873  0.7873  0.9465  0.9465  0.6187  0.7605  0.7605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82212260
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.76466183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93214297
  PAW double counting   =      7165.51627135    -7181.91998782
  entropy T*S    EENTRO =        -0.00719775
  eigenvalues    EBANDS =     -1034.24322589
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32663829 eV

  energy without entropy =     -155.31944054  energy(sigma->0) =     -155.32303941


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      0.8339: real time      0.8382
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     14.4834: real time     14.5926
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1547: real time      1.1618
    MIXING:  cpu time      0.0975: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     16.5780: real time     16.6992

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.7758050E-03  (-0.1472594E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2730853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921471     -2.064458 electrons x Angstroem
 Tr[quadrupol]      -968.084998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259056 eV
 added-field ion interaction         17.391433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39107E-01    rms(broyden)= 0.39107E-01
  rms(prec ) = 0.47472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9934
  7.8151  7.8151  5.9443  5.9443  3.1432  3.9219  3.9219  3.4548  3.4548  2.7203
  2.7203  0.6991  0.6991  2.1249  2.1249  2.1723  2.1723  1.9187  0.6232  0.6232
  0.0042  1.3994  1.3994  1.4407  1.4407  0.1045  1.1370  1.1370  0.3942  0.3942
  0.3846  0.9465  0.9465  1.0279  1.0279  0.8253  0.8253  0.7540  0.7540  0.6350
  0.7369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82072368
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.63986828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93180190
  PAW double counting   =      7165.56189848    -7181.96560346
  entropy T*S    EENTRO =        -0.00715660
  eigenvalues    EBANDS =     -1034.36710789
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32741409 eV

  energy without entropy =     -155.32025749  energy(sigma->0) =     -155.32383579


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      0.8405: real time      0.8460
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.4659: real time     12.5769
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1508: real time      1.1578
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     14.5665: real time     14.6907

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.6767028E-03  (-0.1094748E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921155     -2.063749 electrons x Angstroem
 Tr[quadrupol]      -968.079658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258878 eV
 added-field ion interaction         17.385456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38030E-01    rms(broyden)= 0.38030E-01
  rms(prec ) = 0.46169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9996
  7.6870  7.6870  5.8112  5.8112  3.4626  4.4572  3.8760  3.4326  3.4326  2.7735
  2.7735  0.7107  0.7107  2.4612  2.1659  2.1659  1.9836  1.9836  1.8185  0.6461
  0.6461  1.4961  1.4961  0.0042  1.2361  1.2361  1.3283  1.3283  0.1292  0.4068
  0.4068  0.3691  0.9572  0.9572  0.7343  0.7343  0.8775  0.8775  0.6045  0.7812
  0.7812  0.7435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81492490
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.72167188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93224743
  PAW double counting   =      7165.57099426    -7181.97469759
  entropy T*S    EENTRO =        -0.00718199
  eigenvalues    EBANDS =     -1034.27925060
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32673739 eV

  energy without entropy =     -155.31955539  energy(sigma->0) =     -155.32314639


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      0.8349: real time      0.8397
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     14.0717: real time     14.1886
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1567: real time      1.1639
    MIXING:  cpu time      0.1062: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time     16.1773: real time     16.3067

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.7503907E-03  (-0.1117315E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2737166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920940     -2.063267 electrons x Angstroem
 Tr[quadrupol]      -968.075101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258757 eV
 added-field ion interaction         17.381402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36214E-01    rms(broyden)= 0.36214E-01
  rms(prec ) = 0.43971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0904
 10.4357 10.4357  6.2393  6.2393  4.7768  4.0554  3.3473  3.3473  1.3417  2.7874
  2.7874  2.5692  0.6283  0.6283  2.0200  2.0200  2.1829  2.1829  1.8027  1.5300
  1.5300  0.7457  0.7457  0.0029  0.1199  1.3855  1.3855  1.2211  1.2211  1.0076
  1.0076  0.4948  0.4948  1.0697  0.3812  0.6877  0.6877  0.8249  0.8249  0.6597
  0.6597  0.5877  0.7841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81099139
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.75356735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93273600
  PAW double counting   =      7165.61937666    -7182.02313709
  entropy T*S    EENTRO =        -0.00719502
  eigenvalues    EBANDS =     -1034.24308967
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32598700 eV

  energy without entropy =     -155.31879198  energy(sigma->0) =     -155.32238949


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      0.8345: real time      0.8394
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time     14.3169: real time     14.4537
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1175: real time      1.1784
    MIXING:  cpu time      0.1115: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     16.3989: real time     16.6021

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1286835E-02  (-0.3605272E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2728661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918887     -2.058669 electrons x Angstroem
 Tr[quadrupol]      -968.054073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257605 eV
 added-field ion interaction         17.342665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40194E-01    rms(broyden)= 0.40194E-01
  rms(prec ) = 0.48800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0949
 10.1828 10.1828  5.8120  5.8120  5.5379  4.6156  2.1478  3.3876  3.3876  3.1441
  2.6017  2.5637  0.5749  0.5749  2.1750  2.1331  2.1331  1.9547  1.9547  1.7100
  1.5099  1.5099  0.6483  0.6483  0.0044  0.1299  1.2686  1.2686  1.0591  1.0591
  1.0681  1.0681  0.9737  0.9737  0.3052  0.4389  0.4389  1.0007  0.7211  0.7211
  0.5504  0.7535  0.7535  0.7150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.77340674
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.67230838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93322306
  PAW double counting   =      7165.72230219    -7182.12625329
  entropy T*S    EENTRO =        -0.00716342
  eigenvalues    EBANDS =     -1034.28837881
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32727383 eV

  energy without entropy =     -155.32011041  energy(sigma->0) =     -155.32369212


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      0.8339: real time      0.8386
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     14.7490: real time     14.8787
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1534: real time      1.1617
    MIXING:  cpu time      0.1019: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     16.8458: real time     16.9893

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2796380E-03  (-0.3193095E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2727607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919135     -2.059223 electrons x Angstroem
 Tr[quadrupol]      -968.052096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257744 eV
 added-field ion interaction         17.347334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40557E-01    rms(broyden)= 0.40557E-01
  rms(prec ) = 0.49249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0402
  8.2082  7.9075  7.9075  5.9897  5.9897  3.9170  2.9569  2.9569  3.1611  0.5930
  2.4125  2.4125  0.3167  2.1699  2.1699  2.1014  0.4189  0.4189  0.0080  0.0358
  0.7605  0.7605  1.5701  1.5701  1.3002  1.3002  1.0786  1.0786  0.3146  1.3753
  1.1481  1.1355  1.1355  0.4504  0.5918  0.5918  0.8459  0.8459  0.8320  0.8683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.77793650
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.65094751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93309590
  PAW double counting   =      7165.71032671    -7182.11427498
  entropy T*S    EENTRO =        -0.00715097
  eigenvalues    EBANDS =     -1034.31443721
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32755347 eV

  energy without entropy =     -155.32040250  energy(sigma->0) =     -155.32397799


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      0.8332: real time      0.8390
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     12.7350: real time     12.8394
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1498: real time      1.1582
    MIXING:  cpu time      0.1003: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     14.8290: real time     14.9483

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.6067476E-03  (-0.1810423E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920282     -2.061794 electrons x Angstroem
 Tr[quadrupol]      -968.068153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258388 eV
 added-field ion interaction         17.368994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36911E-01    rms(broyden)= 0.36911E-01
  rms(prec ) = 0.44897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0721
  9.7900  8.2653  8.2653  5.2723  5.2723  3.5775  3.5775  3.1735  2.8500  2.8500
  0.5588  2.4695  2.4695  2.0672  2.0672  2.0940  0.2824  0.3319  0.3319  0.0053
  0.0745  1.3183  1.3183  0.7791  0.7791  1.1059  1.1059  0.3687  0.4634  0.4634
  1.4097  1.4097  1.3518  1.1766  1.1766  1.2328  0.8009  0.8009  0.8291  0.8291
  0.5903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79895300
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.82802320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93427601
  PAW double counting   =      7165.88355095    -7182.28775803
  entropy T*S    EENTRO =        -0.00712397
  eigenvalues    EBANDS =     -1034.15871957
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32694672 eV

  energy without entropy =     -155.31982275  energy(sigma->0) =     -155.32338474


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      0.8403: real time      0.8455
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     13.2680: real time     13.3756
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1522: real time      1.1591
    MIXING:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time     15.3656: real time     15.4859

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.9178658E-03  (-0.1747469E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2728699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920178     -2.061561 electrons x Angstroem
 Tr[quadrupol]      -968.063402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258329 eV
 added-field ion interaction         17.367027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39308E-01    rms(broyden)= 0.39308E-01
  rms(prec ) = 0.47801E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9942
  8.1555  8.1555  4.4821  6.2046  4.6059  4.6059  4.3756  1.6027  3.1836  2.7388
  2.7388  2.6739  2.2443  2.2443  2.0904  2.0904  0.2490  1.4365  1.4365  0.0022
  0.3100  0.3100  1.4928  1.4928  1.1243  1.1243  0.7764  0.7764  0.1998  1.3605
  0.6007  0.6007  0.4714  0.4714  1.2246  1.1100  1.1100  0.7554  0.7554  0.6040
  0.8849  0.8849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79704377
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.76402743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93419446
  PAW double counting   =      7165.92000009    -7182.32426155
  entropy T*S    EENTRO =        -0.00709225
  eigenvalues    EBANDS =     -1034.22161975
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32786459 eV

  energy without entropy =     -155.32077234  energy(sigma->0) =     -155.32431846


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8399
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     12.6042: real time     12.6973
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1540: real time      1.1611
    MIXING:  cpu time      0.1082: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time     14.7084: real time     14.8138

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1453311E-03  (-0.1237502E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2725645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918793     -2.058457 electrons x Angstroem
 Tr[quadrupol]      -968.029848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257552 eV
 added-field ion interaction         17.340880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41157E-01    rms(broyden)= 0.41157E-01
  rms(prec ) = 0.49998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0977
 10.9154 10.9154  5.9257  5.3571  5.3571  3.4101  4.1748  3.3350  2.6725  2.6725
  2.7093  0.4994  2.3158  1.4533  1.4533  2.0556  2.0556  0.7724  0.7724  1.7244
  1.7244  1.2479  1.2479  1.5738  1.5256  0.0024  0.6476  0.6476  0.0821  1.2327
  1.2327  1.2125  0.7173  0.7173  0.2468  0.3028  0.5240  0.5240  0.8755  0.8755
  0.9893  0.9384  0.5668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.77167474
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.62844551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93414620
  PAW double counting   =      7165.88385889    -7182.28800718
  entropy T*S    EENTRO =        -0.00711478
  eigenvalues    EBANDS =     -1034.33202037
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32800992 eV

  energy without entropy =     -155.32089514  energy(sigma->0) =     -155.32445253


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      0.8339: real time      0.8386
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     12.8762: real time     12.9734
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1550: real time      1.1618
    MIXING:  cpu time      0.1088: real time      0.1094
    --------------------------------------------
      LOOP:  cpu time     14.9812: real time     15.0907

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.8865998E-03  (-0.1586787E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2730323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918843     -2.058571 electrons x Angstroem
 Tr[quadrupol]      -968.028226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257580 eV
 added-field ion interaction         17.341837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38981E-01    rms(broyden)= 0.38981E-01
  rms(prec ) = 0.47359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0879
  9.7204  9.7204  6.9240  6.9240  6.1272  4.1814  1.8089  1.8089  3.4169  2.6913
  2.6913  2.7293  1.6329  1.6329  2.0403  2.0403  2.0528  1.7972  1.7972  1.6684
  1.6684  0.2522  1.6079  0.4585  0.4585  0.0018  0.7583  0.7583  1.2816  1.1358
  1.1358  1.1418  1.1418  0.1703  0.3469  0.3469  0.8057  0.8057  0.5081  0.5081
  0.5532  0.8662  0.8662  0.8847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.77260279
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.69470510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93439763
  PAW double counting   =      7165.85249863    -7182.25658660
  entropy T*S    EENTRO =        -0.00714550
  eigenvalues    EBANDS =     -1034.26608325
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32712332 eV

  energy without entropy =     -155.31997782  energy(sigma->0) =     -155.32355057


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      0.8399: real time      0.8445
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     14.4960: real time     14.6139
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1596
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     16.5996: real time     16.7295

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1543907E-03  (-0.4490027E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2720557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917946     -2.056561 electrons x Angstroem
 Tr[quadrupol]      -967.974108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257078 eV
 added-field ion interaction         17.324905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44202E-01    rms(broyden)= 0.44202E-01
  rms(prec ) = 0.53609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0530
  9.8001  9.8001  4.7818  4.7818  4.1387  4.1387  4.5320  3.1121  3.1121  2.4675
  2.4675  2.3725  2.3725  2.0549  1.9344  1.5270  1.5270  0.5598  0.5598  1.4833
  1.4833  1.2504  1.2504  0.0815  0.0059  0.0946  0.8073  0.8073  0.2390  0.3033
  0.4678  0.4678  0.8254  0.8254  0.6028  1.1560  1.1560  0.9949  0.9949  0.7809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75617353
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.74509438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93468349
  PAW double counting   =      7165.58828615    -7181.99198620
  entropy T*S    EENTRO =        -0.00716355
  eigenvalues    EBANDS =     -1034.20007483
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32727771 eV

  energy without entropy =     -155.32011416  energy(sigma->0) =     -155.32369593


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      0.8345: real time      0.8392
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     16.1110: real time     16.2355
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1550: real time      1.1621
    MIXING:  cpu time      0.0976: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     18.2057: real time     18.3426

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1239606E-02  (-0.6203422E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917843     -2.056328 electrons x Angstroem
 Tr[quadrupol]      -967.957954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257019 eV
 added-field ion interaction         17.322948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45238E-01    rms(broyden)= 0.45238E-01
  rms(prec ) = 0.54811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0391
  9.8845  9.8845  5.6455  5.6455  4.9358  2.0839  2.3314  2.3314  3.1157  3.1157
  2.5517  2.5517  2.5038  2.5038  2.0004  2.0004  1.4885  1.4885  1.5457  1.5457
  0.1360  1.2302  1.2302  0.8204  0.8204  0.0007  0.2760  0.2760  1.2280  1.2280
  0.8316  0.8316  0.9877  0.9877  0.9862  0.1657  0.4058  0.4058  0.3287  0.6676
  0.6024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75427458
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.04313463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93548854
  PAW double counting   =      7165.34783124    -7181.75119410
  entropy T*S    EENTRO =        -0.00717861
  eigenvalues    EBANDS =     -1033.90002321
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32603811 eV

  energy without entropy =     -155.31885949  energy(sigma->0) =     -155.32244880


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      0.8352: real time      0.8415
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     14.6413: real time     14.7507
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1498: real time      1.1571
    MIXING:  cpu time      0.1026: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     16.7354: real time     16.8591

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.6699232E-04  (-0.3089623E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917803     -2.056239 electrons x Angstroem
 Tr[quadrupol]      -967.957727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256997 eV
 added-field ion interaction         17.322195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45319E-01    rms(broyden)= 0.45319E-01
  rms(prec ) = 0.54907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9913
  9.8800  9.8800  5.4892  5.4892  5.1012  2.1008  2.4084  2.4084  3.1099  3.1099
  2.5641  2.5641  2.4541  2.4541  1.9987  1.9987  1.5201  1.5201  1.5670  1.5670
  0.1249  0.8229  0.8229  0.0455  0.0012  0.2715  0.2715  1.2246  1.2246  0.7920
  0.7920  1.2839  1.2092  0.9568  0.9568  0.9883  0.1730  0.4045  0.4045  0.4497
  0.6317  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75354434
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.03707833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93551348
  PAW double counting   =      7165.36667002    -7181.77005605
  entropy T*S    EENTRO =        -0.00717672
  eigenvalues    EBANDS =     -1033.90541991
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32610510 eV

  energy without entropy =     -155.31892838  energy(sigma->0) =     -155.32251674


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      0.8346: real time      0.8395
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     13.0085: real time     13.1123
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1584: real time      1.1656
    MIXING:  cpu time      0.1058: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time     15.1205: real time     15.2369

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3267438E-04  (-0.1208946E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917799     -2.056230 electrons x Angstroem
 Tr[quadrupol]      -967.956171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256995 eV
 added-field ion interaction         17.322118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45362E-01    rms(broyden)= 0.45362E-01
  rms(prec ) = 0.54959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9788
  9.8057  9.8057  6.2246  6.2246  4.8634  3.2503  3.2503  1.1534  1.1534  2.0257
  2.0257  2.5315  2.5315  2.5033  2.5033  2.0816  2.0816  1.4111  1.4111  1.6167
  1.6167  0.1417  1.3938  1.2306  1.2306  0.0023  0.2994  0.2994  0.1549  0.1549
  0.7552  0.7552  0.8772  0.8772  1.1761  1.0108  1.0108  0.4397  0.4397  0.8850
  0.6010  0.6010  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75346985
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.03358506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93550343
  PAW double counting   =      7165.36928499    -7181.77267058
  entropy T*S    EENTRO =        -0.00717557
  eigenvalues    EBANDS =     -1033.90886291
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32613777 eV

  energy without entropy =     -155.31896220  energy(sigma->0) =     -155.32254999


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      0.8352: real time      0.8401
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     11.9363: real time     12.0351
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1533: real time      1.1605
    MIXING:  cpu time      0.1126: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time     14.0510: real time     14.1630

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.9706962E-04  (-0.1992618E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917936     -2.056538 electrons x Angstroem
 Tr[quadrupol]      -967.961476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257072 eV
 added-field ion interaction         17.324717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45265E-01    rms(broyden)= 0.45265E-01
  rms(prec ) = 0.54839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1529
  9.9167  9.9167  9.7722  9.7722  4.0994  3.4446  3.4446  2.7321  2.7321  2.7602
  2.7602  1.9031  1.9031  2.3667  2.2667  2.1140  2.1140  1.7405  0.7086  0.7086
  0.1430  1.4724  1.4724  1.2849  1.2849  0.0001  0.2912  0.2912  0.7087  0.7087
  0.1170  0.2001  1.1836  1.0708  1.0708  0.9673  0.6928  0.6928  0.8301  0.8301
  0.4419  0.5329  0.5329  0.7312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75599148
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.06616973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93545608
  PAW double counting   =      7165.35244023    -7181.75580616
  entropy T*S    EENTRO =        -0.00717857
  eigenvalues    EBANDS =     -1033.87867212
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32604070 eV

  energy without entropy =     -155.31886213  energy(sigma->0) =     -155.32245142


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      0.8351: real time      0.8396
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     11.6669: real time     11.7535
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1574: real time      1.1644
    MIXING:  cpu time      0.1002: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     13.7703: real time     13.8690

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.7442093E-04  (-0.2238952E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918147     -2.057011 electrons x Angstroem
 Tr[quadrupol]      -967.968079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257190 eV
 added-field ion interaction         17.328698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45249E-01    rms(broyden)= 0.45249E-01
  rms(prec ) = 0.54816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9251
  9.1333  9.1333  4.8778  4.8778  4.2497  3.4357  3.4357  2.9723  2.9723  2.7164
  0.7941  0.7941  2.1685  2.0981  2.0981  1.5122  1.5122  1.7198  1.7198  1.1325
  1.1325  1.4494  1.3936  1.3936  0.5426  0.5426  0.0028  0.1293  0.1293  0.0899
  0.3125  0.6140  0.6140  0.4665  0.4665  1.0593  0.9211  0.8070  0.8070  0.7755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75985445
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.11541692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93541686
  PAW double counting   =      7165.32553543    -7181.72886863
  entropy T*S    EENTRO =        -0.00718073
  eigenvalues    EBANDS =     -1033.83320482
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32596628 eV

  energy without entropy =     -155.31878555  energy(sigma->0) =     -155.32237592


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      0.8381: real time      0.8431
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     14.6426: real time     14.7533
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1603
    MIXING:  cpu time      0.1012: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     16.7415: real time     16.8652

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3255508E-03  (-0.1517014E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915597     -2.051298 electrons x Angstroem
 Tr[quadrupol]      -967.935942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255764 eV
 added-field ion interaction         17.280572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43326E-01    rms(broyden)= 0.43326E-01
  rms(prec ) = 0.52506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0754
  9.6263 10.2264 10.2264  5.1047  2.6911  3.2743  3.2743  3.0346  3.0346  2.8795
  2.7096  0.9073  0.9073  2.0969  2.0969  1.6239  1.6239  1.7358  1.7358  1.7559
  1.7559  1.2631  1.2631  0.0878  0.0878  0.0000  0.1660  0.3841  0.3841  0.6742
  0.6742  0.3493  0.4445  0.4445  1.1114  1.1114  1.0880  0.6381  0.8755  0.8755
  0.8458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.71315501
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.67025927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93544689
  PAW double counting   =      7165.43429333    -7181.83771817
  entropy T*S    EENTRO =        -0.00716883
  eigenvalues    EBANDS =     -1034.23193888
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32629183 eV

  energy without entropy =     -155.31912300  energy(sigma->0) =     -155.32270742


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      0.8336: real time      0.8385
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     13.6933: real time     13.8123
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1550: real time      1.1623
    MIXING:  cpu time      0.1007: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     15.7911: real time     15.9230

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.3516840E-04  (-0.9394389E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915330     -2.050698 electrons x Angstroem
 Tr[quadrupol]      -967.929110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255614 eV
 added-field ion interaction         17.275517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43222E-01    rms(broyden)= 0.43222E-01
  rms(prec ) = 0.52377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0153
  9.3286 10.0357 10.0357  5.0835  1.9124  3.3591  3.3591  3.0690  3.0690  2.9405
  1.2948  1.2948  2.4658  2.1493  2.1493  1.6635  1.6635  1.6743  1.6743  1.7444
  1.7444  1.2921  1.2921  1.1131  1.1131  0.0526  0.0526  0.0001  1.0871  0.3979
  0.3979  0.6708  0.6708  0.8829  0.8829  0.7898  0.1957  0.1957  0.6378  0.4089
  0.4089  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.70824954
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.61466930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93549626
  PAW double counting   =      7165.43942487    -7181.84284354
  entropy T*S    EENTRO =        -0.00717035
  eigenvalues    EBANDS =     -1034.28264222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32625666 eV

  energy without entropy =     -155.31908631  energy(sigma->0) =     -155.32267149


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      0.8389: real time      0.8436
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     12.1933: real time     12.2882
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1512: real time      1.1602
    MIXING:  cpu time      0.1068: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time     14.2956: real time     14.4053

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3112291E-03  (-0.2567587E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2724046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915142     -2.050278 electrons x Angstroem
 Tr[quadrupol]      -967.914730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255509 eV
 added-field ion interaction         17.271980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43164E-01    rms(broyden)= 0.43164E-01
  rms(prec ) = 0.52293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0428
  9.8148  9.8148  8.1186  5.2110  2.8874  2.8874  3.6986  3.6986  1.3842  2.9987
  2.9987  2.8390  2.4525  2.4525  2.0771  1.7260  1.7260  1.8681  1.7170  1.7170
  1.3579  1.3579  1.3258  1.2213  1.2213  0.0577  0.0478  0.0003  0.6402  0.6402
  0.1863  0.4040  0.4040  0.4064  0.4064  0.3694  1.0875  0.7459  0.7459  0.9459
  0.6346  0.7740  0.7740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.70481710
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.57775642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93560097
  PAW double counting   =      7165.41520820    -7181.81855273
  entropy T*S    EENTRO =        -0.00717894
  eigenvalues    EBANDS =     -1034.31598171
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32594544 eV

  energy without entropy =     -155.31876650  energy(sigma->0) =     -155.32235597


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      0.8344: real time      0.8390
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time     14.6226: real time     14.7416
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1553: real time      1.1625
    MIXING:  cpu time      0.1115: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     16.7374: real time     16.8688

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.9204299E-03  (-0.5776433E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915882     -2.051936 electrons x Angstroem
 Tr[quadrupol]      -967.903906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255923 eV
 added-field ion interaction         17.285948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44004E-01    rms(broyden)= 0.44004E-01
  rms(prec ) = 0.53256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9736
 10.0508 10.0508  6.7257  4.9890  3.5403  3.5403  2.1037  2.1037  3.1487  3.1487
  2.9986  2.6696  2.6696  1.8106  1.8106  2.0981  1.9230  1.9230  1.8237  1.3983
  1.3983  0.9186  0.9186  1.2804  1.2804  1.2976  0.0242  0.0242  0.4168  0.4168
  0.2603  0.2603  0.1789  0.1969  0.6579  0.6579  1.0662  0.7384  0.7384  0.9107
  0.7638  0.7638  0.7107  0.4327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.71837156
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.54821401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93536322
  PAW double counting   =      7165.23071985    -7181.63365774
  entropy T*S    EENTRO =        -0.00719664
  eigenvalues    EBANDS =     -1034.35830933
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32502501 eV

  energy without entropy =     -155.31782837  energy(sigma->0) =     -155.32142669


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      0.8367: real time      0.8415
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time     13.9643: real time     14.0700
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1520: real time      1.1602
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     16.0701: real time     16.1894

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2894549E-03  (-0.4623471E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915491     -2.051059 electrons x Angstroem
 Tr[quadrupol]      -967.897302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255704 eV
 added-field ion interaction         17.278556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43813E-01    rms(broyden)= 0.43813E-01
  rms(prec ) = 0.53015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9480
  9.5610  9.5610  5.7562  4.5842  3.6724  3.3624  3.3624  2.8100  1.7244  1.7244
  1.0526  1.0526  2.5536  2.2848  2.2848  2.1114  2.1114  2.1454  1.6240  1.6240
  0.0530  0.0077  0.2269  0.2269  0.4300  0.4300  1.3775  1.1330  1.1330  1.2388
  0.2107  0.5600  0.5600  0.9952  0.8905  0.8905  0.7409  0.7409  0.5551  0.5551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.71119856
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.51876390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93515572
  PAW double counting   =      7165.17705974    -7181.57994590
  entropy T*S    EENTRO =        -0.00719240
  eigenvalues    EBANDS =     -1034.38072436
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32531446 eV

  energy without entropy =     -155.31812206  energy(sigma->0) =     -155.32171826


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8398
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     14.7518: real time     14.8635
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1549: real time      1.1622
    MIXING:  cpu time      0.0977: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     16.8479: real time     16.9721

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1338558E-02  (-0.5349245E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917199     -2.054887 electrons x Angstroem
 Tr[quadrupol]      -967.908401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256659 eV
 added-field ion interaction         17.310801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45348E-01    rms(broyden)= 0.45348E-01
  rms(prec ) = 0.54833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9292
  9.4311  9.4311  5.8143  4.5517  3.3370  3.3370  3.3225  3.3225  1.9345  1.9345
  2.4089  2.4089  2.5207  0.9364  0.9364  2.2090  2.0193  1.5659  1.5659  1.7189
  1.7189  1.3980  1.3980  1.1047  1.1047  0.0070  0.0393  0.4246  0.4246  0.2401
  0.2401  0.1580  1.0468  0.5327  0.5327  0.8028  0.8028  0.5458  0.5458  0.6615
  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.74248850
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.75785824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93566110
  PAW double counting   =      7165.01895513    -7181.42167692
  entropy T*S    EENTRO =        -0.00720448
  eigenvalues    EBANDS =     -1034.17223906
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32397590 eV

  energy without entropy =     -155.31677142  energy(sigma->0) =     -155.32037366


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      0.8411: real time      0.8461
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     14.6704: real time     14.7825
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.2626: real time      1.2981
    MIXING:  cpu time      0.1136: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time     16.8961: real time     17.0575

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4327047E-04  (-0.2246342E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917122     -2.054715 electrons x Angstroem
 Tr[quadrupol]      -967.909835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256616 eV
 added-field ion interaction         17.309355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45471E-01    rms(broyden)= 0.45471E-01
  rms(prec ) = 0.54977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9003
  9.5940  9.5940  6.2198  4.7822  3.1218  3.1218  3.2010  2.7758  2.6732  2.6732
  1.7452  1.7452  2.3049  2.3049  1.1403  1.1403  2.0022  2.0022  1.5661  1.5661
  1.5474  1.5474  1.3628  0.1406  1.0761  1.0761  1.0819  0.0061  0.3376  0.3376
  0.1895  0.1895  0.5284  0.5284  0.2309  0.2968  0.7551  0.7551  0.5384  0.5384
  0.6330  0.8389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.74108526
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.75920276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93563712
  PAW double counting   =      7165.01620290    -7181.41891999
  entropy T*S    EENTRO =        -0.00720419
  eigenvalues    EBANDS =     -1034.16951559
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32401917 eV

  energy without entropy =     -155.31681499  energy(sigma->0) =     -155.32041708


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.0796: real time      1.0874
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.8786: real time     12.9806
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1608: real time      1.1679
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     15.2283: real time     15.3458

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2295124E-03  (-0.4710182E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917976     -2.056627 electrons x Angstroem
 Tr[quadrupol]      -967.930962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257094 eV
 added-field ion interaction         17.325466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45435E-01    rms(broyden)= 0.45435E-01
  rms(prec ) = 0.54939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9338
  9.8664  9.8664  6.5248  4.6513  3.5701  3.5701  3.1386  3.1386  2.2501  2.2501
  1.2806  1.2806  2.1912  2.1912  2.2368  2.2368  2.1580  1.9378  1.6478  1.6478
  1.5043  1.5043  1.3390  1.1888  1.0873  1.0873  0.1675  0.1675  0.0045  0.0181
  0.3910  0.3910  0.2068  0.5948  0.5948  0.4332  0.4332  0.7630  0.7630  0.7159
  0.7159  0.6194  0.8261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75671772
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.91094164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93586945
  PAW double counting   =      7165.00204145    -7181.40476699
  entropy T*S    EENTRO =        -0.00720350
  eigenvalues    EBANDS =     -1034.03340422
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32378966 eV

  energy without entropy =     -155.31658616  energy(sigma->0) =     -155.32018791


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      0.8340: real time      0.8387
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     15.4458: real time     15.5663
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1511: real time      1.1582
    MIXING:  cpu time      0.1128: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time     17.5515: real time     17.6845

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7195449E-03  (-0.3059058E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920339     -2.061921 electrons x Angstroem
 Tr[quadrupol]      -967.980211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258419 eV
 added-field ion interaction         17.370061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44965E-01    rms(broyden)= 0.44965E-01
  rms(prec ) = 0.54350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9154
  9.8994  9.8994  5.5928  4.6912  3.7367  3.7367  2.4759  2.4759  3.1418  3.1418
  1.1373  1.1373  2.2450  2.2450  2.2263  2.1160  2.1160  2.0551  1.6180  1.6180
  1.5228  1.5228  0.7967  0.7967  1.3075  1.3075  0.0035  0.0317  0.2006  0.2006
  1.0625  1.0625  1.0686  0.1829  0.4474  0.4474  0.5542  0.5542  0.7709  0.7709
  0.4650  0.4650  0.6351  0.7954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79998762
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.24111556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93611407
  PAW double counting   =      7164.92010422    -7181.32261879
  entropy T*S    EENTRO =        -0.00718109
  eigenvalues    EBANDS =     -1033.74625866
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32307012 eV

  energy without entropy =     -155.31588903  energy(sigma->0) =     -155.31947957


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      0.8346: real time      0.8393
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     14.4712: real time     14.5959
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1608
    MIXING:  cpu time      0.1015: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     16.5731: real time     16.7123

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.8041491E-04  (-0.3883134E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2725554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920956     -2.063304 electrons x Angstroem
 Tr[quadrupol]      -967.992496

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258766 eV
 added-field ion interaction         17.381709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43984E-01    rms(broyden)= 0.43984E-01
  rms(prec ) = 0.53129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9340
 14.6859  5.7596  5.2426  2.0481  2.0481  3.6572  3.6572  2.5963  2.5963  2.8502
  2.8502  2.3647  2.3647  2.1724  2.0877  2.0877  1.1352  1.1352  1.6082  1.6082
  1.2683  1.2683  1.2334  1.2334  0.1949  0.1949  0.0027  0.7535  0.7535  0.8844
  0.8844  0.2062  0.2062  0.4082  0.4082  0.5268  0.5268  0.4628  0.7404  0.6478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81128923
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.32702085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93558277
  PAW double counting   =      7164.75284446    -7181.15513923
  entropy T*S    EENTRO =        -0.00718189
  eigenvalues    EBANDS =     -1033.67142310
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32315053 eV

  energy without entropy =     -155.31596864  energy(sigma->0) =     -155.31955959


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      0.8367: real time      0.8431
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     14.3512: real time     14.4755
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1612
    MIXING:  cpu time      0.0986: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     16.4468: real time     16.5879

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2290129E-03  (-0.2899006E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2720126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919664     -2.060410 electrons x Angstroem
 Tr[quadrupol]      -967.949363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258041 eV
 added-field ion interaction         17.357331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47179E-01    rms(broyden)= 0.47179E-01
  rms(prec ) = 0.56920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9534
 14.8526  6.1039  5.1382  4.0385  4.0385  2.1332  2.1332  2.9957  2.9957  2.7268
  2.7268  2.2625  2.2625  2.4833  2.0967  2.0967  1.6399  1.6399  0.8781  0.8781
  1.0853  1.0853  0.2746  0.2746  1.3694  1.3694  0.0025  0.3757  0.3757  0.1791
  0.2117  0.8400  0.8400  0.6254  0.6254  0.8939  0.8939  0.8777  0.7501  0.4631
  0.5549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.78763680
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.32572157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93520639
  PAW double counting   =      7164.56471964    -7180.96673296
  entropy T*S    EENTRO =        -0.00718002
  eigenvalues    EBANDS =     -1033.64920591
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32337954 eV

  energy without entropy =     -155.31619953  energy(sigma->0) =     -155.31978953


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      0.8352: real time      0.8407
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     12.7498: real time     12.8432
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1576: real time      1.1646
    MIXING:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     14.8515: real time     14.9579

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.6291548E-06  (-0.1147809E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2720178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919664     -2.060408 electrons x Angstroem
 Tr[quadrupol]      -967.949272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258040 eV
 added-field ion interaction         17.357318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47177E-01    rms(broyden)= 0.47177E-01
  rms(prec ) = 0.56918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9261
 15.1700  5.3715  5.3715  4.3085  4.3085  2.4148  2.4148  2.8784  2.8784  2.8400
  2.8400  2.2780  2.2780  2.4015  2.0611  2.0611  1.6724  1.6724  1.0435  1.0435
  1.3821  1.3821  0.8467  0.8467  0.2569  0.2569  0.0003  0.0013  0.1802  0.3819
  0.3819  0.8344  0.8344  0.9215  0.9215  0.5921  0.5921  0.8202  0.8202  0.3201
  0.5640  0.4506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.78762358
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.32515652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93520790
  PAW double counting   =      7164.56468919    -7180.96670250
  entropy T*S    EENTRO =        -0.00717995
  eigenvalues    EBANDS =     -1033.64975871
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32337891 eV

  energy without entropy =     -155.31619897  energy(sigma->0) =     -155.31978894


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      0.8361: real time      0.8410
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     12.8669: real time     12.9778
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1501: real time      1.1589
    MIXING:  cpu time      0.1084: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time     14.9677: real time     15.0935

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1287265E-03  (-0.2011353E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920556     -2.062407 electrons x Angstroem
 Tr[quadrupol]      -967.963965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258541 eV
 added-field ion interaction         17.374154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47722E-01    rms(broyden)= 0.47722E-01
  rms(prec ) = 0.57572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9412
 14.8908  5.8412  5.8412  4.6773  4.6773  2.2708  2.2708  2.9853  2.9853  2.6395
  2.6395  2.6176  2.3461  2.3461  2.1673  1.9413  1.6871  1.6871  1.2903  1.2903
  1.3643  1.3643  1.0739  1.0739  0.1259  0.1259  0.0042  0.0052  1.0871  0.6311
  0.6311  0.7506  0.7506  0.1580  0.3899  0.3899  0.4391  0.6583  0.6583  0.5995
  0.5995  0.7502  0.7502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.80395907
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.49865125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93522996
  PAW double counting   =      7164.52244421    -7180.92438761
  entropy T*S    EENTRO =        -0.00716927
  eigenvalues    EBANDS =     -1033.49257337
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32325019 eV

  energy without entropy =     -155.31608091  energy(sigma->0) =     -155.31966555


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      0.8343: real time      0.8404
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     12.8764: real time     12.9787
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1570: real time      1.1641
    MIXING:  cpu time      0.1091: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time     14.9856: real time     15.1018

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1776010E-04  (-0.1927649E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2719074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920719     -2.062773 electrons x Angstroem
 Tr[quadrupol]      -967.968049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258633 eV
 added-field ion interaction         17.377237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47799E-01    rms(broyden)= 0.47799E-01
  rms(prec ) = 0.57664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9173
 15.1793  5.7834  5.7834  4.7429  4.7429  2.3219  2.3219  2.9911  2.9911  2.6305
  2.6266  2.6266  2.4247  2.4247  2.1791  1.8408  1.7794  1.7794  1.3100  1.3100
  1.2903  1.2903  1.1312  1.1312  1.1014  0.8047  0.8047  0.1484  0.1484  0.0066
  0.0066  0.5808  0.5808  0.1595  0.1595  0.4051  0.4051  0.6935  0.6935  0.4295
  0.5606  0.5606  0.7392  0.7392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.80695034
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.52618844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93520961
  PAW double counting   =      7164.51668311    -7180.91861656
  entropy T*S    EENTRO =        -0.00716771
  eigenvalues    EBANDS =     -1033.46800086
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32323243 eV

  energy without entropy =     -155.31606472  energy(sigma->0) =     -155.31964857


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      0.8365: real time      0.8416
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     11.9338: real time     12.0225
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1538: real time      1.1606
    MIXING:  cpu time      0.1048: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time     14.0375: real time     14.1389

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.8087754E-04  (-0.1283860E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2720066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921160     -2.063761 electrons x Angstroem
 Tr[quadrupol]      -967.979564

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258881 eV
 added-field ion interaction         17.385557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47390E-01    rms(broyden)= 0.47390E-01
  rms(prec ) = 0.57167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9789
 12.8292  7.0625  5.8885  4.0241  3.9603  3.9603  1.7601  3.1358  3.1358  3.1767
  1.8697  1.8697  2.4000  2.2165  2.2165  2.0954  1.4829  1.4829  1.4053  1.4053
  0.8500  0.8500  1.1637  1.1637  0.1286  1.1314  0.0084  0.0084  0.0479  0.3123
  0.3123  0.2328  1.0055  0.6632  0.6632  0.6194  0.6194  0.5845  0.6557  0.7580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81502280
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.54407831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93498418
  PAW double counting   =      7164.53866469    -7180.94065345
  entropy T*S    EENTRO =        -0.00716793
  eigenvalues    EBANDS =     -1033.45798337
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32331331 eV

  energy without entropy =     -155.31614538  energy(sigma->0) =     -155.31972934


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8350
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     15.4224: real time     15.5508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1562: real time      1.1637
    MIXING:  cpu time      0.0989: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     17.5145: real time     17.6557

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2546569E-02  (-0.4101169E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2708588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929572     -2.082608 electrons x Angstroem
 Tr[quadrupol]      -968.136616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263631 eV
 added-field ion interaction         17.544331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51943E-01    rms(broyden)= 0.51943E-01
  rms(prec ) = 0.62921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0359
 16.0493  7.9552  5.8904  4.5936  4.5936  2.5880  1.5056  3.1763  2.7616  2.7616
  2.4051  2.4051  2.4187  2.4187  2.0584  0.7154  0.7154  1.4033  1.4033  1.5168
  1.5168  0.0461  0.0461  0.0013  0.0310  1.4068  1.2617  1.2617  0.7967  0.7967
  0.2125  0.2996  0.9387  0.9387  0.4370  0.6121  0.6121  0.6821  0.6821  0.7131
  0.8439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.96904672
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.79760588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93954887
  PAW double counting   =      7164.68919741    -7181.09139966
  entropy T*S    EENTRO =        -0.00700492
  eigenvalues    EBANDS =     -1032.36044735
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32076674 eV

  energy without entropy =     -155.31376182  energy(sigma->0) =     -155.31726428


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      0.8280: real time      0.8326
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     15.4533: real time     15.5699
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1527: real time      1.1605
    MIXING:  cpu time      0.1032: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     17.5488: real time     17.6785

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.7553135E-04  (-0.4847796E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2702560 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930187     -2.083985 electrons x Angstroem
 Tr[quadrupol]      -968.160389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263980 eV
 added-field ion interaction         17.555934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54274E-01    rms(broyden)= 0.54274E-01
  rms(prec ) = 0.65792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0084
 16.1170  7.9561  6.1418  4.6027  4.6027  2.5893  1.4624  3.1037  2.7379  2.7379
  2.3774  2.3774  2.3483  2.2714  2.2714  0.6910  0.6910  1.5535  1.5535  1.4164
  1.4164  1.5769  1.2707  1.2707  0.8849  0.8849  0.0029  0.0295  0.0295  0.0498
  0.2844  0.2844  0.9727  0.9727  0.2977  0.3904  0.6382  0.6382  0.6764  0.6764
  0.7917  0.7103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98030031
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.04080885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94051082
  PAW double counting   =      7164.67844803    -7181.08063612
  entropy T*S    EENTRO =        -0.00699158
  eigenvalues    EBANDS =     -1032.12941189
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32069120 eV

  energy without entropy =     -155.31369962  energy(sigma->0) =     -155.31719541


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      0.8288: real time      0.8334
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time     14.3651: real time     14.4723
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1544: real time      1.1614
    MIXING:  cpu time      0.1076: real time      0.1082
    --------------------------------------------
      LOOP:  cpu time     16.4706: real time     16.5902

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4497005E-04  (-0.1352494E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2702122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929971     -2.083501 electrons x Angstroem
 Tr[quadrupol]      -968.164229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263857 eV
 added-field ion interaction         17.551853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54530E-01    rms(broyden)= 0.54530E-01
  rms(prec ) = 0.66096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9820
 16.1374  8.0353  6.0340  4.5251  4.5251  3.1367  1.4062  3.0571  2.6375  2.6375
  2.4736  2.4736  2.3580  2.3580  2.0370  0.6124  0.6124  1.4255  1.4255  1.5874
  1.5874  1.5205  1.5205  1.2592  0.9063  0.9063  0.9976  0.9976  0.0041  0.0257
  0.0257  0.0731  0.3541  0.3541  0.6623  0.6623  0.3171  0.4225  0.4225  0.8107
  0.7011  0.7011  0.5004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97634255
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.03158580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94044312
  PAW double counting   =      7164.65752955    -7181.05967484
  entropy T*S    EENTRO =        -0.00698646
  eigenvalues    EBANDS =     -1032.13461244
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32064623 eV

  energy without entropy =     -155.31365978  energy(sigma->0) =     -155.31715301


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      0.8311: real time      0.8440
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     12.4824: real time     12.5824
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1524: real time      1.1593
    MIXING:  cpu time      0.1118: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time     14.5809: real time     14.7013

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2417631E-04  (-0.9026830E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2702119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929951     -2.083455 electrons x Angstroem
 Tr[quadrupol]      -968.160743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263845 eV
 added-field ion interaction         17.551471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54530E-01    rms(broyden)= 0.54530E-01
  rms(prec ) = 0.66098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9710
 16.6049  7.7248  5.9129  4.5933  4.5933  3.1287  3.1405  2.5729  2.5729  1.2621
  2.5049  2.5049  2.3616  2.3616  2.0541  0.7509  0.7509  1.6507  1.6507  1.4034
  1.4034  1.4433  1.4433  1.0229  1.0229  1.2960  0.5875  0.5875  1.0420  1.0420
  0.0036  0.0036  0.1554  0.1554  0.6771  0.6771  0.1664  0.3220  0.3732  0.3732
  0.7348  0.7348  0.7590  0.5971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97597220
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.02477705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94050125
  PAW double counting   =      7164.67686580    -7181.07903196
  entropy T*S    EENTRO =        -0.00698720
  eigenvalues    EBANDS =     -1032.14111153
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32067041 eV

  energy without entropy =     -155.31368321  energy(sigma->0) =     -155.31717681


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      0.8286: real time      0.8333
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     11.5049: real time     11.6073
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1527: real time      1.1619
    MIXING:  cpu time      0.1015: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     13.5967: real time     13.7138

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1204776E-03  (-0.2100807E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2701426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930237     -2.084096 electrons x Angstroem
 Tr[quadrupol]      -968.159265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264008 eV
 added-field ion interaction         17.556865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54793E-01    rms(broyden)= 0.54793E-01
  rms(prec ) = 0.66425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8180
  7.6515  5.7014  5.1220  5.1220  5.2025  2.5390  2.5390  3.1127  3.1127  2.0864
  2.0864  2.4341  2.4341  1.8724  1.8724  1.9950  1.9950  1.9011  0.8433  0.8433
  0.1927  0.1927  0.0016  0.0016  1.2500  1.2500  0.8361  0.8361  0.2352  0.2352
  0.4276  0.4276  0.6707  0.6707  0.9799  0.9799  0.5947  0.7817  0.8442  0.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98120382
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.03342897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94053419
  PAW double counting   =      7164.73619951    -7181.13842446
  entropy T*S    EENTRO =        -0.00698781
  eigenvalues    EBANDS =     -1032.13778525
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32079089 eV

  energy without entropy =     -155.31380308  energy(sigma->0) =     -155.31729698


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      0.8307: real time      0.8361
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time     14.6144: real time     14.7474
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1496: real time      1.1582
    MIXING:  cpu time      0.1027: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     16.7095: real time     16.8576

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1627327E-02  (-0.3209664E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2679747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930610     -2.084932 electrons x Angstroem
 Tr[quadrupol]      -968.021467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264219 eV
 added-field ion interaction         17.563911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62318E-01    rms(broyden)= 0.62317E-01
  rms(prec ) = 0.75852E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8310
  8.1922  3.9519  5.2363  5.2363  4.9989  4.1200  4.1200  3.1698  3.1698  1.2099
  1.6163  1.6163  2.3698  2.3698  2.3087  2.3087  0.9088  0.9088  1.8704  1.5968
  1.5968  1.2673  1.2673  0.8300  0.8300  0.1242  0.1242  0.0000  0.0146  0.4017
  0.4017  0.2829  0.2829  1.0146  1.0146  0.7095  0.7095  0.5686  0.7867  0.7867
  0.7756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98803809
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.31665949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94834218
  PAW double counting   =      7165.40025443    -7181.80322265
  entropy T*S    EENTRO =        -0.00686507
  eigenvalues    EBANDS =     -1031.86694912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31916356 eV

  energy without entropy =     -155.31229849  energy(sigma->0) =     -155.31573102


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      0.8295: real time      0.8351
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     14.3225: real time     14.4576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1572: real time      1.1642
    MIXING:  cpu time      0.1022: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time     16.4227: real time     16.5710

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.7592734E-03  (-0.7145736E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2690362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.932484     -2.089132 electrons x Angstroem
 Tr[quadrupol]      -968.223001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265285 eV
 added-field ion interaction         17.599290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58455E-01    rms(broyden)= 0.58455E-01
  rms(prec ) = 0.71017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9021
  9.2509  4.3405  4.9504  4.9504  5.1452  5.1452  5.0368  3.2911  3.2911  2.0919
  2.0919  1.0965  2.5131  2.5131  2.0223  2.0223  1.9816  1.6958  1.6958  0.9462
  0.9462  0.6886  0.6886  1.2768  1.2768  0.0620  0.0620  0.0003  0.0203  1.0012
  1.0012  0.2381  0.2381  0.5370  0.5370  1.0004  0.9459  0.8048  0.8048  0.4848
  0.6005  0.6005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.02235166
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.36906873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94315312
  PAW double counting   =      7164.72918094    -7181.13158744
  entropy T*S    EENTRO =        -0.00695350
  eigenvalues    EBANDS =     -1031.84489697
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31992283 eV

  energy without entropy =     -155.31296934  energy(sigma->0) =     -155.31644609


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8377
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     15.9988: real time     16.1182
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1525: real time      1.1598
    MIXING:  cpu time      0.1086: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time     18.0967: real time     18.2292

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2465482E-03  (-0.5494011E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2682762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934994     -2.094753 electrons x Angstroem
 Tr[quadrupol]      -968.329160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266715 eV
 added-field ion interaction         17.646648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61371E-01    rms(broyden)= 0.61371E-01
  rms(prec ) = 0.74604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8885
  9.4073  3.7915  5.0169  5.0169  4.9824  4.9824  5.0387  1.9509  3.3820  3.3820
  2.0774  2.0774  2.5009  2.5009  2.1135  2.1135  2.0280  1.7134  1.7134  1.5164
  0.5750  0.5750  1.2388  1.1385  1.1385  0.9141  0.9141  1.0940  0.0355  0.0355
  0.0000  0.0799  0.2339  0.2339  0.9403  0.8056  0.8056  0.5528  0.5528  0.5799
  0.5799  0.3775  0.4987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.06827987
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.74145251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94348670
  PAW double counting   =      7164.36578666    -7180.76773296
  entropy T*S    EENTRO =        -0.00690237
  eigenvalues    EBANDS =     -1031.51903976
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31967629 eV

  energy without entropy =     -155.31277392  energy(sigma->0) =     -155.31622510


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      0.8301: real time      0.8349
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     14.0689: real time     14.1806
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1504: real time      1.1593
    MIXING:  cpu time      0.1080: real time      0.1094
    --------------------------------------------
      LOOP:  cpu time     16.1644: real time     16.2913

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1454688E-03  (-0.9559853E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2685476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934027     -2.092588 electrons x Angstroem
 Tr[quadrupol]      -968.283947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266164 eV
 added-field ion interaction         17.628408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60389E-01    rms(broyden)= 0.60389E-01
  rms(prec ) = 0.73400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8834
 10.3107  3.5561  4.8438  4.8438  5.0718  5.0718  4.7189  3.3396  3.3396  1.5314
  2.3633  2.3633  2.5266  2.5266  2.2337  1.8527  1.8527  1.8956  1.8956  0.8525
  0.8525  1.3627  1.3024  0.9949  0.9949  1.1379  1.1379  1.0833  0.5675  0.5675
  0.0346  0.0346  0.0020  0.0457  0.1739  0.9435  0.5188  0.5188  0.3167  0.7773
  0.7773  0.6362  0.5488  0.5488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.05059046
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.61507431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94345027
  PAW double counting   =      7164.57222417    -7180.97440580
  entropy T*S    EENTRO =        -0.00692289
  eigenvalues    EBANDS =     -1031.62758173
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31982176 eV

  energy without entropy =     -155.31289886  energy(sigma->0) =     -155.31636031


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      0.8294: real time      0.8349
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     15.5674: real time     15.7054
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.1552: real time      1.1630
    MIXING:  cpu time      0.1050: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     17.6661: real time     17.8182

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1646706E-03  (-0.3513283E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2686381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933666     -2.091778 electrons x Angstroem
 Tr[quadrupol]      -968.262079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265957 eV
 added-field ion interaction         17.621582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59951E-01    rms(broyden)= 0.59951E-01
  rms(prec ) = 0.72874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8575
 11.9457  4.7583  2.9754  2.9754  4.1646  4.1646  3.1533  3.1533  3.1361  3.1361
  2.7172  2.7172  2.5069  1.9512  1.8113  0.3132  0.3132  1.5210  1.5210  1.4458
  1.4458  1.1018  1.1018  0.0104  0.0020  0.3038  0.3038  0.7081  0.7081  0.3029
  0.4583  0.4583  0.5403  0.7229  0.7229  1.1279  1.1279  0.9811  0.9811  0.8091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.04397115
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.58777525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94357187
  PAW double counting   =      7164.70023461    -7181.10264517
  entropy T*S    EENTRO =        -0.00693316
  eigenvalues    EBANDS =     -1031.64830855
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31998643 eV

  energy without entropy =     -155.31305326  energy(sigma->0) =     -155.31651985


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      0.8309: real time      0.8358
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     14.9674: real time     15.1055
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1527: real time      1.1597
    MIXING:  cpu time      0.0977: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     17.0562: real time     17.2071

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1278772E-02  (-0.3325447E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2704022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929743     -2.082990 electrons x Angstroem
 Tr[quadrupol]      -968.144240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263728 eV
 added-field ion interaction         17.547554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52169E-01    rms(broyden)= 0.52169E-01
  rms(prec ) = 0.63417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8888
 13.1366  4.9361  3.0338  3.0338  4.2453  4.2453  3.3827  3.3827  2.7762  2.7762
  2.7094  2.7094  2.5077  1.8891  1.8891  2.0181  1.6877  1.6877  1.2592  1.2592
  0.2089  1.2690  1.2690  0.7257  0.7257  0.0050  0.0300  0.0731  0.3245  0.3245
  1.1426  0.9710  0.9710  0.8717  0.8717  0.6689  0.6689  0.5454  0.3240  0.4431
  0.4431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.97217308
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.42131315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94505847
  PAW double counting   =      7166.12747643    -7182.53226495
  entropy T*S    EENTRO =        -0.00707576
  eigenvalues    EBANDS =     -1031.74321740
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32126520 eV

  energy without entropy =     -155.31418944  energy(sigma->0) =     -155.31772732


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      0.8295: real time      0.8338
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     14.7788: real time     14.8886
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1531: real time      1.1602
    MIXING:  cpu time      0.1044: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     16.8733: real time     16.9955

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3091119E-03  (-0.4519462E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2694399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931718     -2.087415 electrons x Angstroem
 Tr[quadrupol]      -968.215888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264849 eV
 added-field ion interaction         17.584830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55750E-01    rms(broyden)= 0.55750E-01
  rms(prec ) = 0.67842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8646
 12.7900  2.9534  2.9534  4.9925  4.5701  4.5701  3.4619  3.4619  2.5470  2.5470
  2.6643  2.6643  2.3664  2.1686  1.9677  1.9677  1.8006  1.8006  1.3716  1.3716
  0.5234  0.5234  0.0446  0.0032  0.0872  0.0977  1.1948  1.1948  0.6683  0.6683
  0.3410  0.4307  0.4307  0.5279  0.5279  0.6546  0.6546  1.1700  0.8569  0.8569
  0.9320  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.00832669
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.87512850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94653153
  PAW double counting   =      7166.04988525    -7182.45467961
  entropy T*S    EENTRO =        -0.00702832
  eigenvalues    EBANDS =     -1031.32676121
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32095609 eV

  energy without entropy =     -155.31392777  energy(sigma->0) =     -155.31744193


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8349
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     15.4456: real time     15.5723
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1544: real time      1.1613
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     17.5453: real time     17.6839

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.9110840E-05  (-0.1129228E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2694379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931693     -2.087358 electrons x Angstroem
 Tr[quadrupol]      -968.215376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264835 eV
 added-field ion interaction         17.584345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55766E-01    rms(broyden)= 0.55766E-01
  rms(prec ) = 0.67862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8135
 11.9245  3.2103  3.2103  4.9928  4.5125  4.5125  3.3834  3.3834  2.6418  2.6418
  2.6815  2.6608  2.6608  2.0093  2.0093  2.0031  1.7347  1.7347  1.3774  1.3774
  0.4778  0.4778  1.2500  1.2500  0.7041  0.7041  1.0639  0.9871  0.8659  0.8659
  0.8991  0.6360  0.6360  0.5379  0.5379  0.4356  0.4356  0.3406  0.0305  0.0305
  0.0109  0.0452  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.00785697
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.87462443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94655027
  PAW double counting   =      7166.04660178    -7182.45139107
  entropy T*S    EENTRO =        -0.00702760
  eigenvalues    EBANDS =     -1031.32681097
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32094698 eV

  energy without entropy =     -155.31391938  energy(sigma->0) =     -155.31743318


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      0.8289: real time      0.8345
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     13.9382: real time     14.0651
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1479: real time      1.1565
    MIXING:  cpu time      0.1140: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     16.0366: real time     16.1784

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1690218E-03  (-0.4839738E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2696981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931396     -2.086693 electrons x Angstroem
 Tr[quadrupol]      -968.182129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264666 eV
 added-field ion interaction         17.578749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54745E-01    rms(broyden)= 0.54745E-01
  rms(prec ) = 0.66606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7932
 11.2426  3.5028  3.5028  5.1357  4.3987  4.3987  3.3931  3.3931  2.7397  2.7397
  2.6931  2.3044  2.3044  2.3151  2.3151  2.0301  1.7001  1.7001  1.3704  1.3704
  0.5958  0.5958  1.2271  1.2271  0.0674  0.0674  0.6266  0.6266  0.0051  0.0618
  0.1152  0.7272  0.7272  0.3969  0.3969  0.3373  1.0631  1.0151  0.8945  0.8945
  0.8679  0.5926  0.5926  0.6295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.00242877
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.75993739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94625227
  PAW double counting   =      7166.14068415    -7182.54555867
  entropy T*S    EENTRO =        -0.00704554
  eigenvalues    EBANDS =     -1031.43583767
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32111600 eV

  energy without entropy =     -155.31407046  energy(sigma->0) =     -155.31759323


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      0.8282: real time      0.8340
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     15.0221: real time     15.1436
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1556: real time      1.1629
    MIXING:  cpu time      0.1024: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     17.1167: real time     17.2520

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.8387441E-04  (-0.1283675E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2704004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930506     -2.084699 electrons x Angstroem
 Tr[quadrupol]      -968.158625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264160 eV
 added-field ion interaction         17.561949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51729E-01    rms(broyden)= 0.51729E-01
  rms(prec ) = 0.62901E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8296
 13.1141  5.2462  4.5407  4.5407  2.6561  2.6561  3.5115  3.5115  2.8572  2.8572
  2.2445  2.2445  1.8994  1.8994  2.0052  1.3264  1.3264  1.5479  0.2242  0.2242
  0.6664  0.6664  0.9180  0.9180  1.3109  1.3109  0.0035  0.0243  0.1593  0.1593
  0.4784  0.4784  0.8208  0.8208  0.8687  0.8687  0.8207  0.5265  0.5265  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98613529
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.57915929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94532906
  PAW double counting   =      7166.17165598    -7182.57656689
  entropy T*S    EENTRO =        -0.00708673
  eigenvalues    EBANDS =     -1031.59940538
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32119987 eV

  energy without entropy =     -155.31411314  energy(sigma->0) =     -155.31765650


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8361
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     12.8843: real time     12.9849
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1531: real time      1.1599
    MIXING:  cpu time      0.1009: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     14.9760: real time     15.0886

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1304582E-03  (-0.1135242E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2703210 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930701     -2.085136 electrons x Angstroem
 Tr[quadrupol]      -968.158598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264271 eV
 added-field ion interaction         17.565630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52097E-01    rms(broyden)= 0.52097E-01
  rms(prec ) = 0.63337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8296
 13.6507  5.0866  4.5821  4.5821  2.5659  2.5659  3.4936  3.4936  2.8829  2.8829
  2.5060  2.1952  1.9590  1.9590  1.8903  1.8903  0.8119  0.8119  1.5174  1.2349
  1.2349  1.3658  0.2562  0.2562  0.0378  0.0378  0.0042  0.1176  0.5463  0.5463
  1.0185  0.8343  0.8343  0.8186  0.8186  0.8942  0.4585  0.4585  0.5831  0.6656
  0.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98970543
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.59376511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94523219
  PAW double counting   =      7166.16076674    -7182.56567419
  entropy T*S    EENTRO =        -0.00708666
  eigenvalues    EBANDS =     -1031.58840681
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32133033 eV

  energy without entropy =     -155.31424367  energy(sigma->0) =     -155.31778700


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      0.8344: real time      0.8392
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.3305: real time     12.4278
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1520: real time      1.1589
    MIXING:  cpu time      0.1015: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     14.4222: real time     14.5318

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3277841E-04  (-0.1850579E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2702690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930652     -2.085027 electrons x Angstroem
 Tr[quadrupol]      -968.152780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264243 eV
 added-field ion interaction         17.564708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52320E-01    rms(broyden)= 0.52320E-01
  rms(prec ) = 0.63612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6963
  5.1290  3.9932  3.9932  5.1957  4.5896  4.5896  3.5660  3.5660  2.8359  2.8359
  2.8151  2.2134  1.9655  1.9655  1.8639  1.8639  1.4080  1.4080  1.1215  1.1215
  1.4245  1.3359  0.8230  0.8230  1.0344  1.0344  0.0824  0.0824  0.6119  0.6119
  0.0023  0.0308  0.2081  0.2081  0.7544  0.7544  0.8108  0.3337  0.6938  0.6121
  0.4650  0.4650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98881048
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.60486766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94535195
  PAW double counting   =      7166.17742961    -7182.58237546
  entropy T*S    EENTRO =        -0.00708446
  eigenvalues    EBANDS =     -1031.57652564
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32136311 eV

  energy without entropy =     -155.31427865  energy(sigma->0) =     -155.31782088


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      0.8292: real time      0.8338
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     15.4567: real time     15.5766
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1499: real time      1.1578
    MIXING:  cpu time      0.1085: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time     17.5518: real time     17.6849

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.7711348E-03  (-0.6831452E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2711328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929401     -2.082224 electrons x Angstroem
 Tr[quadrupol]      -968.109569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263533 eV
 added-field ion interaction         17.541096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48793E-01    rms(broyden)= 0.48793E-01
  rms(prec ) = 0.59309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6926
  5.3138  5.3138  5.1486  4.5575  4.5575  2.4764  3.5892  3.5892  2.8347  2.8347
  2.5379  2.4447  2.4447  2.1451  1.7863  1.7863  1.4773  1.4773  1.1186  1.1186
  0.5653  0.5653  1.3819  1.3501  1.1655  1.1655  0.6232  0.6232  0.3016  0.3016
  0.0064  0.0094  0.1446  0.1446  0.8153  0.8153  0.7849  0.7849  0.5695  0.5695
  0.6159  0.4634  0.4634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.96590858
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.32147689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94405835
  PAW double counting   =      7166.15664652    -7182.56179117
  entropy T*S    EENTRO =        -0.00712618
  eigenvalues    EBANDS =     -1031.83625152
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32213424 eV

  energy without entropy =     -155.31500807  energy(sigma->0) =     -155.31857115


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8333
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.1526: real time     15.2666
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      1.1578: real time      1.1650
    MIXING:  cpu time      0.1094: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time     17.2601: real time     17.3870

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.4189138E-03  (-0.1425312E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928700     -2.080654 electrons x Angstroem
 Tr[quadrupol]      -968.085327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263136 eV
 added-field ion interaction         17.527871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48428E-01    rms(broyden)= 0.48428E-01
  rms(prec ) = 0.58857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7054
  5.1294  5.1294  5.1192  5.1192  2.9506  4.2682  3.5173  3.5173  3.1070  3.1070
  2.8002  2.8002  2.1742  2.1742  2.2616  1.8566  1.4757  1.4757  0.8168  0.8168
  1.3628  1.3628  1.1534  1.1534  1.2209  1.2209  0.0149  0.0502  0.0502  0.0235
  0.1971  0.1971  0.5484  0.5484  0.6416  0.6416  0.7656  0.7656  0.7882  0.7882
  0.5997  0.3992  0.4638  0.4638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.95308085
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.11787057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94383384
  PAW double counting   =      7166.15179370    -7182.55706463
  entropy T*S    EENTRO =        -0.00714067
  eigenvalues    EBANDS =     -1032.02708375
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32255316 eV

  energy without entropy =     -155.31541248  energy(sigma->0) =     -155.31898282


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8340
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     13.2740: real time     13.3973
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1507: real time      1.1592
    MIXING:  cpu time      0.1048: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     15.3687: real time     15.5069

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.9907826E-04  (-0.7486524E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928728     -2.080715 electrons x Angstroem
 Tr[quadrupol]      -968.080125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263152 eV
 added-field ion interaction         17.528388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48346E-01    rms(broyden)= 0.48346E-01
  rms(prec ) = 0.58759E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7934
 10.1133  6.3594  4.5612  4.5612  3.0337  3.0337  3.6162  3.6162  2.7700  2.7700
  2.6569  0.7975  0.7975  1.8057  1.8057  1.7560  1.3855  1.3855  1.5708  0.9755
  0.9755  1.2930  1.2930  1.3004  0.9120  0.9120  0.8791  0.5554  0.5554  0.0245
  0.0013  0.0458  0.2129  0.2129  0.5021  0.5021  0.6815  0.5715  0.4662  0.4662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.95358299
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41539.11486058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94400873
  PAW double counting   =      7166.19167843    -7182.59696527
  entropy T*S    EENTRO =        -0.00713830
  eigenvalues    EBANDS =     -1032.03065816
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32245408 eV

  energy without entropy =     -155.31531578  energy(sigma->0) =     -155.31888493


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      0.8215: real time      0.8270
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time     14.3117: real time     14.4484
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1503: real time      1.1580
    MIXING:  cpu time      0.0973: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     16.3984: real time     16.5491

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.4926025E-02  (-0.8777394E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.941644     -2.109654 electrons x Angstroem
 Tr[quadrupol]      -968.403635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270522 eV
 added-field ion interaction         17.772171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42934E-01    rms(broyden)= 0.42934E-01
  rms(prec ) = 0.52342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8163
 11.7910  5.6898  4.7131  4.7131  2.9725  2.9725  3.7265  3.7265  2.8139  2.7024
  2.5302  0.7693  0.7693  1.8562  1.8562  1.5122  1.5122  1.7262  1.6312  0.9395
  0.9395  1.4171  1.1511  1.1511  1.1079  1.1079  0.0137  0.0003  0.0452  0.2127
  0.2127  0.5677  0.5677  0.8087  0.8087  0.8248  0.4238  0.4848  0.4848  0.5383
  0.6781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.18999469
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.26570298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93720175
  PAW double counting   =      7164.70173945    -7181.10622162
  entropy T*S    EENTRO =        -0.00717997
  eigenvalues    EBANDS =     -1031.11510951
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32738010 eV

  energy without entropy =     -155.32020014  energy(sigma->0) =     -155.32379012


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      0.8232: real time      0.8287
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     15.8499: real time     15.9860
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1591
    MIXING:  cpu time      0.1051: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     17.9376: real time     18.0874

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1327750E-03  (-0.2142862E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.941281     -2.108840 electrons x Angstroem
 Tr[quadrupol]      -968.407032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270314 eV
 added-field ion interaction         17.765316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42867E-01    rms(broyden)= 0.42867E-01
  rms(prec ) = 0.52276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
 11.7517  5.7969  4.7141  4.7141  2.9634  2.9634  3.7194  3.7194  2.8193  2.6504
  2.4890  0.7671  0.7671  1.8400  1.8400  1.4809  1.4809  1.7209  1.6458  0.9511
  0.9511  1.4159  1.1363  1.1363  1.2677  0.0000  0.0038  0.0693  0.0693  0.2008
  0.2008  0.5512  0.5512  1.0018  0.8336  0.8336  0.3906  0.4671  0.4671  0.5766
  0.7888  0.7888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.18334891
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.28958733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93742591
  PAW double counting   =      7164.77224455    -7181.17671914
  entropy T*S    EENTRO =        -0.00718665
  eigenvalues    EBANDS =     -1031.08467165
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32724733 eV

  energy without entropy =     -155.32006067  energy(sigma->0) =     -155.32365400


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8276
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time     15.3025: real time     15.4177
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1573: real time      1.1645
    MIXING:  cpu time      0.1065: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time     17.4047: real time     17.5323

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.9566958E-04  (-0.6771527E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2724412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.941174     -2.108600 electrons x Angstroem
 Tr[quadrupol]      -968.461499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270252 eV
 added-field ion interaction         17.763292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41441E-01    rms(broyden)= 0.41441E-01
  rms(prec ) = 0.50516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7739
 12.3195  5.8789  5.8789  3.0965  3.0965  3.8845  3.7228  3.7228  2.8550  2.6314
  2.4119  1.8427  1.8427  2.0045  0.5830  0.5830  1.4462  1.4462  1.6289  1.1677
  1.1677  0.9763  0.9763  1.4415  1.2172  1.2172  0.1231  0.1231  0.6297  0.6297
  0.0021  0.0397  0.1806  0.1806  0.7800  0.7800  0.7586  0.7586  0.2859  0.4081
  0.5534  0.5025  0.5025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.18138646
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.35891922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93658441
  PAW double counting   =      7164.37176534    -7180.77587502
  entropy T*S    EENTRO =        -0.00717391
  eigenvalues    EBANDS =     -1031.01300912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32734300 eV

  energy without entropy =     -155.32016908  energy(sigma->0) =     -155.32375604


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      0.8539: real time      0.8616
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.4221: real time     15.5608
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1552: real time      1.1631
    MIXING:  cpu time      0.1121: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time     17.5465: real time     17.7017

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8475153E-03  (-0.1891919E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.939526     -2.104908 electrons x Angstroem
 Tr[quadrupol]      -968.521675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269307 eV
 added-field ion interaction         17.732194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44149E-01    rms(broyden)= 0.44149E-01
  rms(prec ) = 0.53758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8246
 14.2476  5.5705  5.5705  4.5210  3.9714  3.9714  2.8067  2.8067  2.8796  2.6211
  0.9294  2.0094  2.0094  2.2956  2.0758  1.4187  1.4187  1.6725  1.4210  1.4210
  1.4900  0.7490  0.7490  0.8951  0.8951  0.1948  0.1948  1.1345  1.0110  1.0110
  0.0019  0.0104  0.5685  0.5685  0.2089  0.2089  0.7347  0.7347  0.7557  0.7557
  0.3435  0.3871  0.5210  0.5210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.15123388
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.37062954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93611054
  PAW double counting   =      7163.98108143    -7180.38500593
  entropy T*S    EENTRO =        -0.00713913
  eigenvalues    EBANDS =     -1030.97173984
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32819051 eV

  energy without entropy =     -155.32105138  energy(sigma->0) =     -155.32462095


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      0.8287: real time      0.8334
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     14.6152: real time     14.7252
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1544: real time      1.1617
    MIXING:  cpu time      0.1035: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     16.7054: real time     16.8284

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1733679E-02  (-0.8045690E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.940605     -2.107325 electrons x Angstroem
 Tr[quadrupol]      -968.444044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269926 eV
 added-field ion interaction         17.752556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41977E-01    rms(broyden)= 0.41977E-01
  rms(prec ) = 0.51184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7285
  9.9351  4.6145  4.6145  4.1790  3.5293  3.5293  2.0911  2.0911  3.1434  3.0535
  2.2621  2.2621  2.1708  2.1708  0.6782  0.6782  1.7543  0.8782  0.8782  1.4410
  1.4410  1.1108  1.1108  1.1885  1.0754  1.0754  0.0383  0.0007  0.0133  0.5728
  0.5728  0.8351  0.6582  0.6582  0.6958  0.6958  0.2261  0.3526  0.3526  0.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.17097645
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41540.43535942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93726211
  PAW double counting   =      7164.48383676    -7180.88814577
  entropy T*S    EENTRO =        -0.00720996
  eigenvalues    EBANDS =     -1030.92571508
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32645683 eV

  energy without entropy =     -155.31924687  energy(sigma->0) =     -155.32285185


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      0.8279: real time      0.8324
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.8847: real time     15.0167
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1494: real time      1.1586
    MIXING:  cpu time      0.1003: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     16.9680: real time     17.1148

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.4332248E-03  (-0.1047918E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2749707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934006     -2.092540 electrons x Angstroem
 Tr[quadrupol]      -968.065482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266151 eV
 added-field ion interaction         17.628006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29773E-01    rms(broyden)= 0.29773E-01
  rms(prec ) = 0.36394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7210
  9.8415  4.4910  4.4910  4.2568  4.2568  3.2526  3.2526  3.0666  1.3633  1.3633
  2.4469  1.8252  1.8252  2.1838  2.1838  2.0865  1.8449  0.5811  0.5811  1.4428
  1.4428  1.0341  1.0341  1.3151  1.1620  1.1620  0.6273  0.6273  0.0188  0.0005
  0.0301  0.7750  0.7750  0.7219  0.4250  0.4250  0.6135  0.6135  0.2226  0.3278
  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.05020045
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.96211627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93886061
  PAW double counting   =      7164.92749087    -7181.33218703
  entropy T*S    EENTRO =        -0.00711893
  eigenvalues    EBANDS =     -1032.27905140
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32602361 eV

  energy without entropy =     -155.31890468  energy(sigma->0) =     -155.32246414


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      0.8256: real time      0.8313
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     15.4188: real time     15.5569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1554: real time      1.1645
    MIXING:  cpu time      0.1012: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     17.5086: real time     17.6623

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2591576E-03  (-0.3102913E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2745652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930184     -2.083979 electrons x Angstroem
 Tr[quadrupol]      -967.940962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263978 eV
 added-field ion interaction         17.555880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31097E-01    rms(broyden)= 0.31097E-01
  rms(prec ) = 0.38021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6874
  9.2180  4.4559  4.4559  4.3075  4.3075  3.2579  3.2579  2.9899  1.9873  1.9873
  2.4567  2.1978  2.1978  2.1141  1.3334  1.3334  1.7895  1.5132  1.5132  0.5677
  0.5677  1.0711  1.0711  1.1890  1.1890  0.5458  0.5458  0.0391  0.0016  0.0333
  0.7501  0.7501  0.2261  0.4318  0.4318  0.5680  0.5680  0.4344  0.6656  0.6656
  0.9794  0.9050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.98024882
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.56518783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94045589
  PAW double counting   =      7165.53615710    -7181.94160121
  entropy T*S    EENTRO =        -0.00710249
  eigenvalues    EBANDS =     -1032.60715114
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32628277 eV

  energy without entropy =     -155.31918028  energy(sigma->0) =     -155.32273152


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      0.8278: real time      0.8331
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     15.0343: real time     15.1501
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1499: real time      1.1579
    MIXING:  cpu time      0.1080: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time     17.1313: real time     17.2611

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1799981E-02  (-0.1040540E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2734497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927756     -2.078538 electrons x Angstroem
 Tr[quadrupol]      -967.796617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262601 eV
 added-field ion interaction         17.510042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35870E-01    rms(broyden)= 0.35870E-01
  rms(prec ) = 0.43799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7082
  9.8964  4.7006  4.7006  4.0060  4.0060  3.2482  3.2482  2.7712  2.7712  2.3334
  2.3334  2.4101  2.0458  2.0458  1.1014  1.1014  1.6648  1.6648  1.6329  0.7139
  0.7139  1.0812  1.0812  1.3477  1.3477  0.9800  0.9800  1.0063  0.8137  0.8137
  0.0027  0.0316  0.0316  0.0722  0.5848  0.5848  0.2269  0.4132  0.4132  0.8419
  0.4544  0.6173  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.93578730
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.18673741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94118268
  PAW double counting   =      7166.12559270    -7182.53132637
  entropy T*S    EENTRO =        -0.00703236
  eigenvalues    EBANDS =     -1032.94344737
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32808275 eV

  energy without entropy =     -155.32105039  energy(sigma->0) =     -155.32456657


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      0.8282: real time      0.8327
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time     14.7158: real time     15.0920
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1563: real time      1.1632
    MIXING:  cpu time      0.1113: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time     16.8255: real time     17.2137

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3097802E-02  (-0.2950994E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2747880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923876     -2.069845 electrons x Angstroem
 Tr[quadrupol]      -967.886816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260409 eV
 added-field ion interaction         17.436814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30307E-01    rms(broyden)= 0.30307E-01
  rms(prec ) = 0.36972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7298
 10.1048  7.2669  4.4355  4.4355  3.2703  3.2703  3.1834  2.7009  2.7009  1.3084
  1.3084  2.4095  2.1262  2.1262  1.9072  1.9072  1.8734  1.6331  1.6331  1.1307
  1.1307  1.2582  1.2582  0.6967  0.6967  1.0987  1.0987  0.0684  0.0684  0.0022
  0.9907  0.8099  0.8099  0.0796  0.5305  0.5305  0.7474  0.7474  0.5810  0.5810
  0.2632  0.4381  0.4381  0.4558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86475090
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41538.11635415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94197429
  PAW double counting   =      7165.66094384    -7182.06639801
  entropy T*S    EENTRO =        -0.00712600
  eigenvalues    EBANDS =     -1032.94067389
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32498494 eV

  energy without entropy =     -155.31785894  energy(sigma->0) =     -155.32142194


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8408
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     15.8634: real time     15.9850
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1588
    MIXING:  cpu time      0.1048: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time     17.9720: real time     18.1067

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2702605E-02  (-0.2525809E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2753012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915152     -2.050300 electrons x Angstroem
 Tr[quadrupol]      -967.872155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255515 eV
 added-field ion interaction         17.272163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28415E-01    rms(broyden)= 0.28415E-01
  rms(prec ) = 0.34573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7821
  9.1662  8.7704  4.3655  4.0801  3.1525  3.1525  2.8298  2.8298  2.6327  2.6327
  2.6389  0.7293  0.7293  1.5831  1.5831  2.0175  1.8553  1.8553  1.6584  1.4800
  1.4800  1.0509  1.0509  0.8852  0.8852  0.4197  0.4197  0.0028  0.0475  0.0475
  0.5544  0.5544  0.1542  0.1767  0.8340  0.6122  0.6122  0.6691  0.5628  0.5216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.70499443
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.50572758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94423099
  PAW double counting   =      7165.82889173    -7182.23413360
  entropy T*S    EENTRO =        -0.00706050
  eigenvalues    EBANDS =     -1033.39137590
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32228234 eV

  energy without entropy =     -155.31522184  energy(sigma->0) =     -155.31875209


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      0.8361: real time      0.8407
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     15.8291: real time     15.9570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1530: real time      1.1619
    MIXING:  cpu time      0.1001: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     17.9258: real time     18.0681

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3375542E-02  (-0.7272900E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2758585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910183     -2.039167 electrons x Angstroem
 Tr[quadrupol]      -968.071318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252747 eV
 added-field ion interaction         17.178380 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25241E-01    rms(broyden)= 0.25241E-01
  rms(prec ) = 0.30654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  8.6287  8.8398  4.3763  4.3763  3.2646  3.2646  2.6448  2.6448  2.8490  2.8190
  2.8190  2.2726  0.6996  0.6996  1.9139  1.9139  1.7932  1.7932  1.4888  1.4888
  1.4511  1.4511  0.2749  0.2749  0.0055  0.0078  0.0555  0.6219  0.6219  0.2219
  0.8317  0.8317  0.4767  0.4767  0.9055  0.8226  0.8226  0.5789  0.5789  0.6702
  0.6702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61397902
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.43519024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94612127
  PAW double counting   =      7165.72117479    -7182.12623708
  entropy T*S    EENTRO =        -0.00690967
  eigenvalues    EBANDS =     -1033.36974299
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31890680 eV

  energy without entropy =     -155.31199713  energy(sigma->0) =     -155.31545196


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      0.8345: real time      0.8406
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     14.7496: real time     14.8814
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1512: real time      1.1597
    MIXING:  cpu time      0.1056: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time     16.8497: real time     16.9969

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1736202E-02  (-0.1445951E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2757406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908393     -2.035157 electrons x Angstroem
 Tr[quadrupol]      -967.968072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251754 eV
 added-field ion interaction         17.144592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26278E-01    rms(broyden)= 0.26278E-01
  rms(prec ) = 0.31904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7194
  9.0005  5.1992  4.3745  4.3745  3.9414  3.9414  2.9950  2.9950  2.5352  2.5352
  2.7404  2.1481  1.9926  1.9926  0.7220  0.7220  1.8437  1.8437  1.5121  1.5121
  1.4288  1.4288  0.7238  0.7238  0.8657  0.8657  0.0767  0.0767  0.0075  0.0129
  0.5605  0.5605  0.2108  0.3509  0.3509  0.9216  0.9216  0.7038  0.7038  0.5579
  0.5579  0.6853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58118451
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.96152542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94479094
  PAW double counting   =      7165.79497745    -7182.20015379
  entropy T*S    EENTRO =        -0.00698775
  eigenvalues    EBANDS =     -1033.81082701
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32064300 eV

  energy without entropy =     -155.31365525  energy(sigma->0) =     -155.31714912


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      0.8356: real time      0.8405
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     15.6899: real time     15.8166
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1505: real time      1.1595
    MIXING:  cpu time      0.1048: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     17.7887: real time     17.9300

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1307080E-02  (-0.1015010E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2762683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907542     -2.033251 electrons x Angstroem
 Tr[quadrupol]      -967.880241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251283 eV
 added-field ion interaction         17.128538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23822E-01    rms(broyden)= 0.23822E-01
  rms(prec ) = 0.28953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9025
 13.4446  8.8208  4.5940  4.5940  3.6312  3.6312  3.0146  3.0146  2.7393  2.5011
  2.5011  2.2083  1.8933  1.8933  1.6825  1.6825  0.8014  0.8014  1.8179  1.8179
  1.4425  1.4425  1.0668  1.0668  0.8478  0.8478  0.2254  0.2254  0.0062  0.0071
  0.0461  0.5888  0.5888  0.9224  0.9224  0.8909  0.2350  0.6839  0.6839  0.5686
  0.5686  0.4226  0.4226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56560141
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.55873898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94365853
  PAW double counting   =      7165.99877971    -7182.40415234
  entropy T*S    EENTRO =        -0.00696388
  eigenvalues    EBANDS =     -1034.19803262
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32195008 eV

  energy without entropy =     -155.31498619  energy(sigma->0) =     -155.31846814


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      0.8314: real time      0.8371
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     15.8248: real time     15.9701
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1521: real time      1.1596
    MIXING:  cpu time      0.1114: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     17.9275: real time     18.0866

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1530990E-02  (-0.1529627E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2770309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905279     -2.028180 electrons x Angstroem
 Tr[quadrupol]      -967.728302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250031 eV
 added-field ion interaction         17.085819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20263E-01    rms(broyden)= 0.20263E-01
  rms(prec ) = 0.24655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
 12.3347  8.6825  4.6862  4.6862  3.8178  3.8178  2.9257  2.9257  2.9857  2.9857
  2.7276  0.8150  0.8150  2.0465  2.0465  2.0334  2.0334  1.7173  1.7173  1.5393
  1.5393  1.3317  1.0492  1.0492  1.1236  1.1236  0.8230  0.8230  0.8719  0.8719
  0.5828  0.5828  0.2664  0.2664  0.0058  0.0071  0.0854  0.6001  0.6001  0.2256
  0.3456  0.3456  0.6720  0.4762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52413393
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.62972615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94222284
  PAW double counting   =      7166.36227037    -7182.76797363
  entropy T*S    EENTRO =        -0.00687489
  eigenvalues    EBANDS =     -1035.08543162
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32348107 eV

  energy without entropy =     -155.31660618  energy(sigma->0) =     -155.32004362


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      0.8305: real time      0.8351
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     16.2415: real time     16.3756
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1554: real time      1.1624
    MIXING:  cpu time      0.1020: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     18.3389: real time     18.4857

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1511760E-03  (-0.1008755E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2772609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905104     -2.027788 electrons x Angstroem
 Tr[quadrupol]      -967.526714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249934 eV
 added-field ion interaction         17.082518 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20042E-01    rms(broyden)= 0.20042E-01
  rms(prec ) = 0.24341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0246
 19.6473  5.6410  5.6410  3.5560  3.5560  3.6120  2.8045  2.8045  2.9321  2.9321
  2.6370  0.6938  0.6938  1.7358  1.7358  1.8470  1.7954  1.7954  1.4377  1.4377
  1.3662  1.3662  0.6947  0.6947  0.3177  0.3177  0.8455  0.8455  0.9126  0.9126
  0.6382  0.6382  0.0115  0.0024  0.0833  0.2883  0.6908  0.3695  0.5260  0.5260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52093001
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.07999088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94290614
  PAW double counting   =      7166.59318225    -7182.99921336
  entropy T*S    EENTRO =        -0.00685605
  eigenvalues    EBANDS =     -1035.63248843
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32363224 eV

  energy without entropy =     -155.31677619  energy(sigma->0) =     -155.32020422


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8358
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time     15.2985: real time     15.4288
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1511: real time      1.1581
    MIXING:  cpu time      0.1020: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time     17.4001: real time     17.5423

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1539485E-02  (-0.1076499E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2759814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903778     -2.024819 electrons x Angstroem
 Tr[quadrupol]      -967.682341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249203 eV
 added-field ion interaction         17.057502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25117E-01    rms(broyden)= 0.25117E-01
  rms(prec ) = 0.30539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0134
 19.9650  5.4314  5.4314  3.7085  3.1914  3.1914  2.9325  2.9325  2.9941  2.9941
  2.6112  2.0165  2.0165  0.7035  0.7035  1.9040  1.7079  1.7079  1.7477  1.2550
  1.2550  1.2929  1.2929  1.2178  1.2178  0.7242  0.7242  0.8271  0.8271  0.2537
  0.2537  0.0013  0.0023  0.7731  0.1134  0.5004  0.5004  0.2911  0.2911  0.5221
  0.5221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49664531
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.33879060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94129646
  PAW double counting   =      7166.37640149    -7182.78221559
  entropy T*S    EENTRO =        -0.00695282
  eigenvalues    EBANDS =     -1035.34945405
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32517173 eV

  energy without entropy =     -155.31821890  energy(sigma->0) =     -155.32169532


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      0.8372: real time      0.8418
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.8722: real time     15.0049
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1550: real time      1.1621
    MIXING:  cpu time      0.1110: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time     16.9794: real time     17.1245

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3742919E-02  (-0.4325581E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911994     -2.043226 electrons x Angstroem
 Tr[quadrupol]      -967.657718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253754 eV
 added-field ion interaction         17.212567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20686E-01    rms(broyden)= 0.20686E-01
  rms(prec ) = 0.25143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7796
  8.7859  5.4772  5.4772  4.2298  3.4613  3.1420  3.1420  3.2106  2.4251  2.4251
  2.7443  2.5309  2.5309  2.0636  0.6681  0.6681  1.7548  1.7548  1.3577  1.3577
  1.6706  1.4866  1.4866  0.7615  0.7615  1.3776  0.8699  0.8699  1.0235  0.0022
  0.0058  0.0508  0.5388  0.5388  0.2741  0.2741  0.7437  0.7437  0.4125  0.5161
  0.5161  0.6121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.64715845
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.95789739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94522719
  PAW double counting   =      7166.72563480    -7183.13192101
  entropy T*S    EENTRO =        -0.00682008
  eigenvalues    EBANDS =     -1034.88070884
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32142881 eV

  energy without entropy =     -155.31460873  energy(sigma->0) =     -155.31801877


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      0.8394: real time      0.8444
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     15.4289: real time     15.5588
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1514: real time      1.1586
    MIXING:  cpu time      0.1084: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     17.5315: real time     17.6741

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1938906E-02  (-0.3256951E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2752854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918612     -2.058052 electrons x Angstroem
 Tr[quadrupol]      -967.752280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257451 eV
 added-field ion interaction         17.337470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29081E-01    rms(broyden)= 0.29081E-01
  rms(prec ) = 0.35368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7574
  7.3712  5.9381  5.9381  4.2499  3.5297  3.5297  3.0149  3.0149  2.9676  2.3760
  2.3760  2.3687  2.3687  1.6454  1.6454  0.7611  0.7611  2.0379  1.6714  1.6714
  0.7968  0.7968  1.7445  1.5026  1.5026  1.3856  0.7721  0.7721  0.0489  0.0010
  0.0084  0.0596  1.0132  0.8033  0.8033  0.3104  0.3104  0.6190  0.6190  0.5257
  0.5257  0.7056  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.76836618
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.75040290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94841822
  PAW double counting   =      7166.62923039    -7183.03570660
  entropy T*S    EENTRO =        -0.00692449
  eigenvalues    EBANDS =     -1034.21036878
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31948990 eV

  energy without entropy =     -155.31256541  energy(sigma->0) =     -155.31602766


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      0.8334: real time      0.8382
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     14.3457: real time     14.4585
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1549: real time      1.1620
    MIXING:  cpu time      0.1114: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time     16.4545: real time     16.5799

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.9015596E-03  (-0.4679629E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2752546 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917707     -2.056024 electrons x Angstroem
 Tr[quadrupol]      -967.740200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256943 eV
 added-field ion interaction         17.320384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29413E-01    rms(broyden)= 0.29413E-01
  rms(prec ) = 0.35752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6581
  6.1668  6.1668  2.7868  4.1674  3.4890  3.4890  2.6943  2.6943  3.0528  3.0528
  3.0133  2.3253  2.3253  1.7801  1.7801  2.0260  0.7121  0.7121  0.8209  0.8209
  1.7609  1.6219  1.6219  1.5461  1.5461  1.2941  0.4245  0.4245  0.7901  0.7901
  0.0122  0.0012  0.0203  1.0242  0.8220  0.8220  0.6733  0.6733  0.2908  0.2908
  0.5193  0.5193  0.6950  0.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75178701
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.61134910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94715304
  PAW double counting   =      7166.59717870    -7183.00361368
  entropy T*S    EENTRO =        -0.00696036
  eigenvalues    EBANDS =     -1034.33248516
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32039146 eV

  energy without entropy =     -155.31343111  energy(sigma->0) =     -155.31691129


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      0.8347: real time      0.8396
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     14.8868: real time     15.0002
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1586
    MIXING:  cpu time      0.1048: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     16.9852: real time     17.1113

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.9178578E-03  (-0.3918488E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915967     -2.052126 electrons x Angstroem
 Tr[quadrupol]      -967.694002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255970 eV
 added-field ion interaction         17.287544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27819E-01    rms(broyden)= 0.27819E-01
  rms(prec ) = 0.33803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8483
 13.3991  4.1398  4.1398  4.0145  2.6041  2.6041  3.6995  2.9518  2.7640  2.2720
  2.2720  0.8536  2.5341  2.2573  2.2573  1.8129  1.3240  1.3240  1.6816  1.4523
  1.4523  1.4100  1.4100  0.4820  0.4820  1.1539  1.1539  0.0040  0.7851  0.7851
  0.1118  0.2581  0.2581  0.5096  0.5096  0.6426  0.6426  0.4881  0.4881  0.5493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.71992029
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.35899758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94607431
  PAW double counting   =      7166.73373135    -7183.14019266
  entropy T*S    EENTRO =        -0.00696606
  eigenvalues    EBANDS =     -1034.55277706
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32130932 eV

  energy without entropy =     -155.31434326  energy(sigma->0) =     -155.31782629


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      0.8358: real time      0.8406
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     15.2833: real time     15.4137
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1588
    MIXING:  cpu time      0.0977: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     17.3761: real time     17.5207

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8716767E-02  (-0.1573499E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2696420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900679     -2.017876 electrons x Angstroem
 Tr[quadrupol]      -967.481247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247497 eV
 added-field ion interaction         16.999018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56751E-01    rms(broyden)= 0.56751E-01
  rms(prec ) = 0.68602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8074
 12.0997  2.4532  3.9572  3.9572  3.8890  3.8890  2.0306  2.0306  3.0182  2.3798
  2.3798  2.7485  2.6459  2.3417  1.4118  1.4118  1.9059  1.8569  1.8569  1.4645
  1.4645  1.5877  1.4952  0.3691  0.3691  1.1203  1.1203  0.7305  0.7305  0.0003
  0.1229  0.1229  0.6444  0.6444  0.7433  0.7433  0.4816  0.4816  0.4397  0.4397
  0.5229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.43986710
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.22946176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94386176
  PAW double counting   =      7167.29128568    -7183.69726728
  entropy T*S    EENTRO =        -0.00692910
  eigenvalues    EBANDS =     -1035.40928057
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33002609 eV

  energy without entropy =     -155.32309699  energy(sigma->0) =     -155.32656154


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      0.8351: real time      0.8407
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     15.5628: real time     15.6867
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1606
    MIXING:  cpu time      0.1035: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     17.6645: real time     17.8015

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.2025642E-03  (-0.4326323E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2697147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901110     -2.018841 electrons x Angstroem
 Tr[quadrupol]      -967.486521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247734 eV
 added-field ion interaction         17.007145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56362E-01    rms(broyden)= 0.56362E-01
  rms(prec ) = 0.68121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7591
 11.1381  2.4800  4.3362  4.0307  4.0307  3.7016  3.0061  2.4055  2.4055  2.0229
  2.0229  2.6406  2.6406  2.3355  1.5301  1.5301  1.9374  1.9374  1.6803  1.6803
  1.4472  1.4472  1.5336  0.3565  0.3565  1.1434  1.1434  0.7343  0.7343  0.0289
  0.0013  0.1128  0.1128  0.4664  0.4664  0.7485  0.7485  0.6377  0.6377  0.5680
  0.4810  0.4810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44775711
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.27193524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94384507
  PAW double counting   =      7167.27560242    -7183.68159866
  entropy T*S    EENTRO =        -0.00694256
  eigenvalues    EBANDS =     -1035.37444974
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32982352 eV

  energy without entropy =     -155.32288097  energy(sigma->0) =     -155.32635225


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      0.8362: real time      0.8408
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     14.3661: real time     14.4722
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1564: real time      1.1635
    MIXING:  cpu time      0.1059: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time     16.4725: real time     16.5908

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1457096E-03  (-0.2085337E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2696371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901108     -2.018836 electrons x Angstroem
 Tr[quadrupol]      -967.485234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247732 eV
 added-field ion interaction         17.007100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56732E-01    rms(broyden)= 0.56732E-01
  rms(prec ) = 0.68567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7602
 12.5833  4.5953  2.4322  3.7544  3.7544  3.7720  2.3393  2.3393  2.9472  2.5011
  2.5011  2.6344  2.6344  2.3365  1.3439  1.3439  2.0478  1.7935  1.6914  1.6914
  1.4722  1.4722  1.4446  1.1135  1.1135  0.3630  0.3630  0.7105  0.7105  0.1258
  0.1258  0.0003  0.1511  0.1511  0.7459  0.7459  0.6801  0.6801  0.4585  0.4585
  0.5777  0.4945  0.4945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44771408
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.28098115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94390714
  PAW double counting   =      7167.28423939    -7183.69024781
  entropy T*S    EENTRO =        -0.00693332
  eigenvalues    EBANDS =     -1035.36556565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32996923 eV

  energy without entropy =     -155.32303592  energy(sigma->0) =     -155.32650258


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      0.8380: real time      0.8430
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     13.0163: real time     13.1132
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1508: real time      1.1580
    MIXING:  cpu time      0.1122: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time     15.1255: real time     15.2353

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.8944151E-03  (-0.7699485E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2693637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901042     -2.018688 electrons x Angstroem
 Tr[quadrupol]      -967.493964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247696 eV
 added-field ion interaction         17.005854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57878E-01    rms(broyden)= 0.57878E-01
  rms(prec ) = 0.69967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6844
  6.8677  5.4478  5.5634  3.3933  3.3933  3.5423  3.5423  2.8816  2.8816  2.6348
  2.6348  1.5252  1.5252  2.3583  2.0744  1.5634  1.5634  1.7163  1.7163  1.6556
  1.6556  1.6324  1.4332  1.1289  1.1289  0.7566  0.7566  0.2452  0.2452  0.3336
  0.3336  0.0064  0.0897  0.1662  0.4200  0.4200  0.7328  0.7328  0.7365  0.7365
  0.5250  0.5250  0.3891  0.5049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44650401
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.24912262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94367565
  PAW double counting   =      7167.28519673    -7183.69119878
  entropy T*S    EENTRO =        -0.00688514
  eigenvalues    EBANDS =     -1035.39693158
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33086365 eV

  energy without entropy =     -155.32397851  energy(sigma->0) =     -155.32742108


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      0.8365: real time      0.8421
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.1516: real time     15.2683
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1538: real time      1.1643
    MIXING:  cpu time      0.1013: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     17.2469: real time     17.3805

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.8622126E-02  (-0.1370970E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2739636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904103     -2.025547 electrons x Angstroem
 Tr[quadrupol]      -967.534920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249382 eV
 added-field ion interaction         17.063639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36445E-01    rms(broyden)= 0.36445E-01
  rms(prec ) = 0.43993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7412
 12.4119  4.5085  4.5085  1.9667  1.9667  3.0617  2.6500  2.6500  2.6886  2.6886
  2.3310  2.3310  2.3605  2.1187  1.6442  1.6442  1.6398  1.6398  1.3580  1.3580
  0.2528  1.3601  0.9185  0.9185  0.4655  0.4655  0.1544  0.1544  0.0053  0.3202
  0.3202  0.1828  0.7650  0.7650  1.1279  0.9135  0.9135  0.8560  0.8560  0.4063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50260272
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.82949698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94583784
  PAW double counting   =      7167.27936322    -7183.68542564
  entropy T*S    EENTRO =        -0.00708400
  eigenvalues    EBANDS =     -1034.86593676
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32224152 eV

  energy without entropy =     -155.31515752  energy(sigma->0) =     -155.31869952


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      0.8335: real time      0.8398
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.9666: real time     15.1171
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1512: real time      1.1593
    MIXING:  cpu time      0.1023: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     17.0575: real time     17.2232

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.3158858E-02  (-0.1747409E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2707545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906013     -2.029825 electrons x Angstroem
 Tr[quadrupol]      -967.526130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250437 eV
 added-field ion interaction         17.099676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52253E-01    rms(broyden)= 0.52253E-01
  rms(prec ) = 0.63059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7878
 14.0903  4.5302  4.5302  2.5457  2.5457  3.4716  2.9389  2.9389  2.7460  2.3785
  2.3785  2.3981  2.1341  0.9977  0.9977  1.6728  1.6728  1.7262  1.7262  0.4645
  1.3825  1.3825  1.3602  0.1002  0.0309  0.0309  0.3728  0.3728  0.9840  0.9840
  0.1650  0.4218  0.4218  0.3971  0.3971  0.7336  0.7336  1.0020  1.0020  1.0696
  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.53758571
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.11377185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94496568
  PAW double counting   =      7167.39130737    -7183.79709816
  entropy T*S    EENTRO =        -0.00710642
  eigenvalues    EBANDS =     -1034.61918079
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32540038 eV

  energy without entropy =     -155.31829396  energy(sigma->0) =     -155.32184717


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      0.8305: real time      0.8359
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     14.3454: real time     14.4728
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1511: real time      1.1588
    MIXING:  cpu time      0.1041: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     16.4413: real time     16.5827

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.6467003E-03  (-0.1002828E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2710000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905333     -2.028301 electrons x Angstroem
 Tr[quadrupol]      -967.535122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250061 eV
 added-field ion interaction         17.086837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51114E-01    rms(broyden)= 0.51114E-01
  rms(prec ) = 0.61659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7570
 12.8799  4.5977  4.5977  3.9744  2.2551  2.2551  2.9860  2.9860  2.6465  2.6465
  2.5250  1.9455  1.9455  2.1906  1.8313  1.8313  1.0653  1.0653  1.7823  1.7823
  0.4173  1.5211  1.1625  1.0644  1.0644  0.9749  0.9749  0.9699  0.9699  0.8088
  0.8088  0.3753  0.3753  0.0497  0.0014  0.4319  0.4319  0.1329  0.2506  0.2506
  0.5710  0.3994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52512274
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.08737578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94519057
  PAW double counting   =      7167.42189660    -7183.82762448
  entropy T*S    EENTRO =        -0.00711545
  eigenvalues    EBANDS =     -1034.63274596
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32475368 eV

  energy without entropy =     -155.31763823  energy(sigma->0) =     -155.32119595


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      0.8343: real time      0.8435
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     13.1461: real time     13.2458
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1504: real time      1.1573
    MIXING:  cpu time      0.1093: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time     15.2432: real time     15.3596

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4407056E-03  (-0.3798685E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2707372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905210     -2.028027 electrons x Angstroem
 Tr[quadrupol]      -967.534158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249993 eV
 added-field ion interaction         17.084532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52445E-01    rms(broyden)= 0.52445E-01
  rms(prec ) = 0.63269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7620
 12.8798  4.6754  4.6754  4.0408  2.3299  2.3299  2.9340  2.8129  2.8129  2.5784
  2.5784  2.2340  2.2340  2.1759  1.7988  1.7988  1.8584  1.0849  1.0849  0.3798
  1.6770  1.4598  1.0072  1.0072  1.2912  1.1099  1.1099  1.0681  0.9096  0.9096
  0.4598  0.4598  0.0486  0.0006  0.7123  0.7123  0.1066  0.2035  0.3486  0.3486
  0.5437  0.4881  0.4881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52288474
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.07869137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94492683
  PAW double counting   =      7167.41276852    -7183.81847685
  entropy T*S    EENTRO =        -0.00710352
  eigenvalues    EBANDS =     -1034.63940082
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32519439 eV

  energy without entropy =     -155.31809086  energy(sigma->0) =     -155.32164262


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      0.8311: real time      0.8367
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     12.4478: real time     12.5410
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1541: real time      1.1618
    MIXING:  cpu time      0.1083: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     14.5560: real time     14.6694

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2288258E-03  (-0.1639646E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2706066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905120     -2.027825 electrons x Angstroem
 Tr[quadrupol]      -967.550121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249944 eV
 added-field ion interaction         17.082829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52950E-01    rms(broyden)= 0.52950E-01
  rms(prec ) = 0.63894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
 12.7892  4.9263  4.9263  4.1764  2.5740  2.5740  3.1814  2.9211  2.9211  2.4753
  2.4753  2.4273  0.6160  1.8470  1.8470  2.1018  2.0380  1.8273  1.8273  1.1116
  1.1116  1.4745  1.3780  0.9662  0.9662  1.1581  1.1581  0.9180  0.9180  1.0737
  0.3937  0.3937  0.0345  0.0047  0.0544  0.7339  0.7339  0.6624  0.6624  0.2044
  0.3429  0.3429  0.4813  0.4813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52123213
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.09874042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94467812
  PAW double counting   =      7167.41292364    -7183.81863231
  entropy T*S    EENTRO =        -0.00709863
  eigenvalues    EBANDS =     -1034.61768382
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32542321 eV

  energy without entropy =     -155.31832458  energy(sigma->0) =     -155.32187390


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      0.8305: real time      0.8359
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     14.4911: real time     14.6014
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1539: real time      1.1614
    MIXING:  cpu time      0.1052: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     16.5895: real time     16.7133

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1176164E-05  (-0.7057050E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2717333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909506     -2.037651 electrons x Angstroem
 Tr[quadrupol]      -967.588878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252372 eV
 added-field ion interaction         17.165608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46801E-01    rms(broyden)= 0.46801E-01
  rms(prec ) = 0.56617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7766
  8.0383  5.3290  5.3290  4.3537  4.0173  4.0173  3.0918  3.0918  2.7293  2.4281
  2.4281  1.9647  1.8069  1.8069  1.0636  1.0636  1.3845  1.3845  1.6298  1.4124
  1.4124  0.2855  0.2855  0.9566  0.9566  1.1923  1.1923  1.2031  0.0034  0.4328
  0.4328  0.7669  0.7669  0.1015  0.1621  0.7783  0.3415  0.2898  0.5367  0.5948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.60158291
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.26791746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94239245
  PAW double counting   =      7167.28511320    -7183.69074266
  entropy T*S    EENTRO =        -0.00715743
  eigenvalues    EBANDS =     -1034.52659113
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32542204 eV

  energy without entropy =     -155.31826460  energy(sigma->0) =     -155.32184332


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      0.8305: real time      0.8354
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     15.0196: real time     15.1384
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1546: real time      1.1618
    MIXING:  cpu time      0.0987: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     17.1115: real time     17.2428

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5799485E-02  (-0.4090927E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2695469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909722     -2.038135 electrons x Angstroem
 Tr[quadrupol]      -967.525198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252492 eV
 added-field ion interaction         17.169681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58264E-01    rms(broyden)= 0.58264E-01
  rms(prec ) = 0.70428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7277
  6.7664  5.0118  5.0118  4.6255  3.9205  3.9205  3.0802  3.0802  1.9859  1.9859
  2.6641  2.4133  2.4133  1.8642  1.7251  1.7251  1.5209  1.5209  1.5349  1.3264
  1.3264  1.0739  1.0739  0.4943  0.4943  1.1800  0.9681  0.9681  0.1593  0.1593
  0.7637  0.7637  0.0000  0.3499  0.3499  0.2041  0.2041  0.3321  0.7262  0.5445
  0.6023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.60553616
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.88038255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93945182
  PAW double counting   =      7166.93325393    -7183.33866596
  entropy T*S    EENTRO =        -0.00690781
  eigenvalues    EBANDS =     -1034.92140520
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33122152 eV

  energy without entropy =     -155.32431371  energy(sigma->0) =     -155.32776762


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      0.8310: real time      0.8358
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     15.7132: real time     15.8362
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1502: real time      1.1590
    MIXING:  cpu time      0.1050: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     17.8084: real time     17.9457

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3478064E-03  (-0.2792066E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2695161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909389     -2.037389 electrons x Angstroem
 Tr[quadrupol]      -967.504721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252307 eV
 added-field ion interaction         17.163401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58251E-01    rms(broyden)= 0.58251E-01
  rms(prec ) = 0.70423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  7.3097  4.8990  4.8990  4.6032  3.7913  3.7913  3.2463  3.2463  2.8478  2.0852
  2.0852  2.4133  2.4133  1.7967  1.7024  1.7024  1.5838  1.5838  1.5655  1.3372
  1.3372  1.1004  1.1004  1.1917  0.9728  0.9728  0.5889  0.5889  0.1205  0.1205
  0.7204  0.7204  0.0232  0.0027  0.3934  0.3934  0.2005  0.2005  0.3136  0.7414
  0.6163  0.5526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59944090
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.77997591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93959469
  PAW double counting   =      7166.98781306    -7183.39325437
  entropy T*S    EENTRO =        -0.00689831
  eigenvalues    EBANDS =     -1035.01618747
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33156933 eV

  energy without entropy =     -155.32467102  energy(sigma->0) =     -155.32812017


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      0.8316: real time      0.8378
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     12.9913: real time     13.0922
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1526: real time      1.1598
    MIXING:  cpu time      0.1082: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     15.0914: real time     15.2064

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2336642E-03  (-0.4662090E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2695383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909892     -2.038516 electrons x Angstroem
 Tr[quadrupol]      -967.525475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252586 eV
 added-field ion interaction         17.172890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58010E-01    rms(broyden)= 0.58010E-01
  rms(prec ) = 0.70142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7678
  7.3920  5.8525  5.8525  4.6356  3.8637  3.8637  3.2807  3.2807  2.8912  1.9986
  1.9986  2.4014  2.4014  1.2732  1.2732  1.8134  1.8134  1.8073  1.5705  1.5705
  1.4911  1.3609  1.3609  1.0070  1.0070  0.9867  0.9867  0.2004  0.2004  1.0204
  0.0021  0.4603  0.4603  0.7707  0.7707  0.0759  0.1918  0.1918  0.7416  0.6109
  0.3369  0.4737  0.4737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.60865062
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.87081763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93941603
  PAW double counting   =      7166.97592073    -7183.38137360
  entropy T*S    EENTRO =        -0.00690375
  eigenvalues    EBANDS =     -1034.93412614
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33133566 eV

  energy without entropy =     -155.32443191  energy(sigma->0) =     -155.32788379


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      0.8331: real time      0.8383
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time     12.8564: real time     12.9719
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1496: real time      1.1587
    MIXING:  cpu time      0.1126: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time     14.9638: real time     15.0944

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4193173E-03  (-0.7900493E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2695366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910049     -2.038867 electrons x Angstroem
 Tr[quadrupol]      -967.533353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252673 eV
 added-field ion interaction         17.175848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57970E-01    rms(broyden)= 0.57970E-01
  rms(prec ) = 0.70102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8269
  7.9492  6.2479  6.2479  5.1363  5.1363  3.8925  3.8925  3.0055  2.5748  1.8431
  1.8431  2.3220  2.3220  2.2730  1.9073  1.9073  1.6168  1.6168  1.3935  1.3935
  1.4604  1.4041  1.4041  1.0114  1.0114  0.9426  0.9426  1.1227  0.5136  0.5136
  0.1277  0.1277  0.0437  0.0028  0.1958  0.1958  0.3943  0.3943  0.8210  0.8210
  0.7634  0.6117  0.4838  0.5519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61152155
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.86626787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93892709
  PAW double counting   =      7166.91794117    -7183.32335791
  entropy T*S    EENTRO =        -0.00688435
  eigenvalues    EBANDS =     -1034.94153274
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33175498 eV

  energy without entropy =     -155.32487063  energy(sigma->0) =     -155.32831280


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      0.8294: real time      0.8357
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time     12.9969: real time     13.1067
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1522: real time      1.1594
    MIXING:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     15.0966: real time     15.2206

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4400785E-03  (-0.3180497E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2694230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910324     -2.039485 electrons x Angstroem
 Tr[quadrupol]      -967.544240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252826 eV
 added-field ion interaction         17.181052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58453E-01    rms(broyden)= 0.58453E-01
  rms(prec ) = 0.70696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7373
  7.3481  5.8415  4.3782  3.1869  3.1869  3.4191  3.4191  2.9365  2.9365  2.4157
  2.4157  2.6221  2.2387  2.2387  1.5898  1.5898  1.6791  1.6017  1.2881  1.2881
  0.1628  0.6228  0.6228  1.2571  0.8686  0.8686  0.9565  0.9565  0.0003  0.9781
  0.9177  0.6521  0.6521  0.1366  0.4520  0.4520  0.2549  0.2794  0.3910  0.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61657211
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.91494781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93873690
  PAW double counting   =      7166.88115541    -7183.28656936
  entropy T*S    EENTRO =        -0.00686298
  eigenvalues    EBANDS =     -1034.89817742
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33219506 eV

  energy without entropy =     -155.32533207  energy(sigma->0) =     -155.32876357


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      0.8354: real time      0.8400
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time     15.4401: real time     15.5574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1525: real time      1.1594
    MIXING:  cpu time      0.0998: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     17.5369: real time     17.6664

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1006566E-02  (-0.9519699E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2698717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903816     -2.024903 electrons x Angstroem
 Tr[quadrupol]      -967.614153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249224 eV
 added-field ion interaction         17.058212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56054E-01    rms(broyden)= 0.56054E-01
  rms(prec ) = 0.67755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7416
  5.5758  5.6653  5.6653  4.3840  3.0593  3.0593  3.1779  2.8196  2.8196  2.7980
  2.7980  2.6350  2.2309  2.2309  1.8264  1.8264  1.6401  1.3634  1.3634  1.4891
  0.2178  1.0285  1.0285  0.6219  0.6219  0.8674  0.8674  1.2527  1.0445  0.9445
  0.9445  0.0002  0.7265  0.1247  0.4680  0.4680  0.2331  0.2656  0.4740  0.3895
  0.3895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49733429
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.38801121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93822598
  PAW double counting   =      7166.93322742    -7183.33822364
  entropy T*S    EENTRO =        -0.00684694
  eigenvalues    EBANDS =     -1035.30680560
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33320162 eV

  energy without entropy =     -155.32635469  energy(sigma->0) =     -155.32977816


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      0.8459: real time      0.8507
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     14.4554: real time     14.5767
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1513: real time      1.1613
    MIXING:  cpu time      0.1016: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time     16.5582: real time     16.6950

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3623479E-03  (-0.1982101E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2703352 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903426     -2.024030 electrons x Angstroem
 Tr[quadrupol]      -967.610019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249009 eV
 added-field ion interaction         17.050863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53729E-01    rms(broyden)= 0.53729E-01
  rms(prec ) = 0.64976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7093
  5.5569  5.8571  4.6684  4.6684  3.4929  3.4929  3.3502  2.6266  2.6266  2.6952
  2.6952  2.5723  2.3783  2.3783  1.6178  1.6178  1.6512  1.6512  1.1927  1.1927
  1.3281  1.3281  1.3648  0.6071  0.6071  0.8185  0.8185  0.1224  1.1045  0.9402
  0.9402  0.0009  0.7534  0.1943  0.1943  0.1500  0.4915  0.4915  0.3627  0.3627
  0.4139  0.4139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49020029
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.21022465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93856255
  PAW double counting   =      7167.03887973    -7183.44394854
  entropy T*S    EENTRO =        -0.00686954
  eigenvalues    EBANDS =     -1035.47733719
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33283928 eV

  energy without entropy =     -155.32596974  energy(sigma->0) =     -155.32940451


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      0.8412: real time      0.8473
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     15.0334: real time     15.1491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1484: real time      1.1557
    MIXING:  cpu time      0.1083: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     17.1394: real time     17.2693

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2951660E-02  (-0.1522585E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902881     -2.022807 electrons x Angstroem
 Tr[quadrupol]      -967.586734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248708 eV
 added-field ion interaction         17.040559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46633E-01    rms(broyden)= 0.46633E-01
  rms(prec ) = 0.56408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7231
  5.8977  5.4766  5.4766  3.8672  3.8672  4.3767  3.2502  2.7379  2.7379  2.4623
  2.4623  2.5756  2.3311  2.3311  1.8097  1.8097  1.5234  1.5234  1.2275  1.2275
  1.5004  1.3536  1.3536  0.2016  1.0991  1.0991  0.5552  0.5552  0.8843  0.8843
  0.8076  0.8076  0.0003  0.0998  0.2147  0.2147  0.4590  0.4590  0.6345  0.6345
  0.5135  0.3760  0.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48019677
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.98065674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93941290
  PAW double counting   =      7167.04171987    -7183.44675166
  entropy T*S    EENTRO =        -0.00703266
  eigenvalues    EBANDS =     -1035.69467417
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32988762 eV

  energy without entropy =     -155.32285495  energy(sigma->0) =     -155.32637128


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      0.8448: real time      0.8497
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time     13.1354: real time     13.2412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1607: real time      1.1679
    MIXING:  cpu time      0.1099: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time     15.2639: real time     15.3825

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2671527E-03  (-0.2207753E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2723978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901640     -2.020028 electrons x Angstroem
 Tr[quadrupol]      -967.548681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248025 eV
 added-field ion interaction         17.017144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44090E-01    rms(broyden)= 0.44090E-01
  rms(prec ) = 0.53340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7126
  5.4661  5.5632  4.8222  4.8222  3.4063  3.4063  3.4412  2.8059  2.8059  2.8221
  2.8221  2.5778  2.3247  2.3247  1.9117  1.9117  1.3117  1.3117  1.6950  1.5794
  1.5794  0.1749  1.3369  1.3369  1.1010  1.1010  1.0750  1.0750  0.5656  0.5656
  0.0013  0.7767  0.7767  0.1383  0.1383  0.7384  0.7384  0.2506  0.4330  0.4330
  0.5517  0.5517  0.3908  0.3908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45746554
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.61453080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93964798
  PAW double counting   =      7167.02376297    -7183.42882049
  entropy T*S    EENTRO =        -0.00705026
  eigenvalues    EBANDS =     -1036.03799348
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32962046 eV

  energy without entropy =     -155.32257020  energy(sigma->0) =     -155.32609533


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      0.8471: real time      0.8522
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     15.4330: real time     15.5558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1493: real time      1.1575
    MIXING:  cpu time      0.1036: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     17.5401: real time     17.6768

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1937240E-02  (-0.8091539E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2733647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900784     -2.018110 electrons x Angstroem
 Tr[quadrupol]      -967.486383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247554 eV
 added-field ion interaction         17.000989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39913E-01    rms(broyden)= 0.39913E-01
  rms(prec ) = 0.48260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6803
  4.2441  5.1367  5.1367  4.1582  4.1582  3.1017  2.4633  2.4633  2.7029  2.7029
  2.5702  2.5702  2.3041  1.6425  1.6425  1.7353  1.6346  1.6346  1.2708  1.2708
  1.3328  0.8399  0.8399  1.0502  1.0502  0.0020  0.9244  0.9244  0.1118  0.1118
  0.8106  0.8106  0.5194  0.5194  0.7591  0.4968  0.4968  0.2562  0.4911  0.3210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44178085
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.35820320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94132468
  PAW double counting   =      7167.07739642    -7183.48264070
  entropy T*S    EENTRO =        -0.00713316
  eigenvalues    EBANDS =     -1036.27810619
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32768322 eV

  energy without entropy =     -155.32055006  energy(sigma->0) =     -155.32411664


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8373
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     15.5640: real time     15.6796
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1526: real time      1.1594
    MIXING:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     17.6567: real time     17.7844

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3140980E-02  (-0.1764221E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2763051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900278     -2.016977 electrons x Angstroem
 Tr[quadrupol]      -967.605964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247277 eV
 added-field ion interaction         16.991446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26292E-01    rms(broyden)= 0.26292E-01
  rms(prec ) = 0.31804E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6926
  5.2808  5.2808  4.8315  4.8315  3.8530  3.0943  2.8987  2.5899  2.5899  2.3333
  2.3333  2.5235  2.3982  1.6553  1.6553  1.8878  1.6329  1.6329  0.8617  0.8617
  1.2098  1.2098  1.3195  1.3195  1.1221  1.1221  0.0012  0.4540  0.4540  0.0960
  0.0960  0.8495  0.8495  0.2572  0.3985  0.3985  0.8862  0.6633  0.6633  0.6181
  0.3824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.43251567
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.23027592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94187352
  PAW double counting   =      7166.97756454    -7183.38257849
  entropy T*S    EENTRO =        -0.00700113
  eigenvalues    EBANDS =     -1036.39453852
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32454224 eV

  energy without entropy =     -155.31754111  energy(sigma->0) =     -155.32104168


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      0.8320: real time      0.8367
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     14.6347: real time     14.7451
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1517: real time      1.1590
    MIXING:  cpu time      0.1074: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time     16.7347: real time     16.8578

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.5531173E-03  (-0.1336582E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2759785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900042     -2.016447 electrons x Angstroem
 Tr[quadrupol]      -967.639826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247147 eV
 added-field ion interaction         16.986981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27801E-01    rms(broyden)= 0.27801E-01
  rms(prec ) = 0.33634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6924
  5.5454  5.5454  3.6131  4.5983  4.5983  2.7706  2.7706  3.1751  2.9131  2.5165
  2.5165  2.6530  2.4174  1.7684  1.7684  1.8672  1.6257  1.6257  0.8393  0.8393
  1.2296  1.2296  1.3449  1.3449  1.1678  1.1678  0.0010  0.4485  0.4485  0.8619
  0.8619  0.8835  0.8835  0.0858  0.1455  0.3470  0.3470  0.2651  0.3352  0.5664
  0.5664  0.5799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42818077
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.31311995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94142726
  PAW double counting   =      7166.98159777    -7183.38657779
  entropy T*S    EENTRO =        -0.00703782
  eigenvalues    EBANDS =     -1036.30746369
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32509536 eV

  energy without entropy =     -155.31805754  energy(sigma->0) =     -155.32157645


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      0.8274: real time      0.8318
    SETDIJ:  cpu time      0.0109: real time      0.0111
     EDDAV:  cpu time     13.5141: real time     13.6384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1515: real time      1.1605
    MIXING:  cpu time      0.1059: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time     15.6105: real time     15.7494

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2962821E-03  (-0.3049491E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2761143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899596     -2.015448 electrons x Angstroem
 Tr[quadrupol]      -967.638524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246902 eV
 added-field ion interaction         16.978566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27114E-01    rms(broyden)= 0.27114E-01
  rms(prec ) = 0.32813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7100
  3.9127  5.2378  5.2378  4.8371  4.8371  3.2494  3.2494  3.1250  2.5793  2.5793
  2.7340  2.3708  2.2461  2.2461  2.0304  1.6970  1.6970  1.7318  1.7318  0.7922
  0.7922  1.2461  1.2461  1.2594  0.0009  0.4693  0.4693  0.0866  0.1862  0.1862
  1.0160  1.0160  0.3218  0.3218  0.8210  0.8210  1.0420  0.6031  0.6031  0.8737
  0.8737  0.5024  0.6511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42001046
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.23018965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94138045
  PAW double counting   =      7167.06954524    -7183.47461057
  entropy T*S    EENTRO =        -0.00702680
  eigenvalues    EBANDS =     -1036.38239885
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32539164 eV

  energy without entropy =     -155.31836484  energy(sigma->0) =     -155.32187824


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      0.8272: real time      0.8332
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     13.0261: real time     13.1737
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1522: real time      1.1609
    MIXING:  cpu time      0.1113: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time     15.1262: real time     15.2892

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1482905E-04  (-0.1888894E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2761218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899596     -2.015448 electrons x Angstroem
 Tr[quadrupol]      -967.634467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246902 eV
 added-field ion interaction         16.978562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27064E-01    rms(broyden)= 0.27064E-01
  rms(prec ) = 0.32752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6791
  5.6052  5.6052  3.9529  4.2164  4.2164  3.6054  3.6054  3.0243  2.5351  2.5351
  2.7187  2.3677  2.1892  2.1892  1.8039  1.8039  1.9311  1.7151  1.7151  1.3101
  1.3101  0.7566  0.7566  1.2201  1.0534  1.0534  1.1096  0.0002  0.0433  0.4732
  0.4732  0.8234  0.8234  0.8770  0.8770  0.0969  0.2246  0.2246  0.3385  0.3385
  0.6104  0.6104  0.4956  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42000624
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.22250181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94137657
  PAW double counting   =      7167.06771626    -7183.47278070
  entropy T*S    EENTRO =        -0.00702583
  eigenvalues    EBANDS =     -1036.39006562
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32537681 eV

  energy without entropy =     -155.31835098  energy(sigma->0) =     -155.32186390


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      0.8263: real time      0.8311
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time     11.5036: real time     11.6009
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1501: real time      1.1584
    MIXING:  cpu time      0.1014: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     13.6010: real time     13.7121

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1305007E-03  (-0.1865628E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2765991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900042     -2.016447 electrons x Angstroem
 Tr[quadrupol]      -967.616176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247147 eV
 added-field ion interaction         16.986978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24619E-01    rms(broyden)= 0.24619E-01
  rms(prec ) = 0.29824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6881
  5.0300  5.0300  4.8341  4.3275  4.3275  2.5402  3.0817  2.6312  2.6312  2.6466
  2.4399  2.0875  2.0875  2.0116  1.7931  1.7931  1.7437  1.7437  1.2598  1.2598
  0.7884  0.7884  1.1703  1.1703  1.0514  1.0514  0.3962  0.3962  0.0012  0.8073
  0.8073  0.1271  0.1848  0.7460  0.4287  0.4287  0.6572  0.4346  0.4346  0.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42817788
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.15336943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94119972
  PAW double counting   =      7166.97400306    -7183.37896739
  entropy T*S    EENTRO =        -0.00697780
  eigenvalues    EBANDS =     -1036.46721044
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32524631 eV

  energy without entropy =     -155.31826852  energy(sigma->0) =     -155.32175742


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      0.8365: real time      0.8426
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     13.5246: real time     13.6599
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1477: real time      1.1547
    MIXING:  cpu time      0.1009: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     15.6203: real time     15.7693

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4935498E-03  (-0.3497222E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2749593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900605     -2.017708 electrons x Angstroem
 Tr[quadrupol]      -967.665752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247456 eV
 added-field ion interaction         16.997603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32244E-01    rms(broyden)= 0.32244E-01
  rms(prec ) = 0.39019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
  4.9683  4.9683  4.7686  4.5894  4.5894  2.1287  3.5551  2.4477  2.4477  2.5889
  2.5889  2.6494  2.4581  1.8726  1.8726  1.9181  1.7088  1.7088  1.4569  0.1164
  1.2503  1.2503  1.0524  1.0524  0.7778  0.7778  0.0004  0.6656  0.6656  1.2019
  0.1147  0.2513  0.2513  0.8516  0.8516  0.4762  0.4762  0.3468  0.7369  0.6180
  0.6180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.43849381
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.49653708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94014493
  PAW double counting   =      7166.81606253    -7183.22090330
  entropy T*S    EENTRO =        -0.00710719
  eigenvalues    EBANDS =     -1036.13379165
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32573986 eV

  energy without entropy =     -155.31863267  energy(sigma->0) =     -155.32218627


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      0.8366: real time      0.8449
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     14.7469: real time     14.8643
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1553: real time      1.1624
    MIXING:  cpu time      0.1033: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     16.8493: real time     16.9827

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.7953131E-03  (-0.2043551E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2760289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900818     -2.018185 electrons x Angstroem
 Tr[quadrupol]      -967.609703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247573 eV
 added-field ion interaction         17.001623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27024E-01    rms(broyden)= 0.27024E-01
  rms(prec ) = 0.32736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  5.6841  5.0974  5.0974  4.6774  4.6774  2.0663  3.0689  2.7152  2.7152  2.2996
  2.2996  2.5259  2.5259  2.2183  1.9863  1.9863  1.6472  1.6472  1.1239  1.1239
  1.5134  1.3129  1.3129  1.3417  0.6827  0.6827  0.0042  0.0683  0.1294  0.1294
  0.5671  0.5671  0.8201  0.8201  0.6601  0.6601  0.3043  0.4417  0.4417  0.7648
  0.7648  0.6965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44239592
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.23383990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93921724
  PAW double counting   =      7166.66866258    -7183.07332968
  entropy T*S    EENTRO =        -0.00702851
  eigenvalues    EBANDS =     -1036.39892027
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32494455 eV

  energy without entropy =     -155.31791604  energy(sigma->0) =     -155.32143029


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      0.8374: real time      0.8420
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     15.1682: real time     15.2882
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1511: real time      1.1583
    MIXING:  cpu time      0.1103: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time     17.2756: real time     17.4086

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.7864264E-03  (-0.2088983E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2768686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900863     -2.018287 electrons x Angstroem
 Tr[quadrupol]      -967.560357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247598 eV
 added-field ion interaction         17.002475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23117E-01    rms(broyden)= 0.23117E-01
  rms(prec ) = 0.28003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7075
  5.5812  4.8775  4.8775  4.6646  4.6646  2.2455  3.1503  2.7688  2.7688  2.4335
  2.4335  2.7163  2.5194  2.3257  1.9215  1.8036  1.8036  1.6594  1.6594  1.1927
  1.1927  1.3389  1.2588  1.2588  0.4788  0.4788  0.6660  0.6660  0.0018  0.0941
  0.0941  0.9213  0.9213  0.2863  0.4505  0.4505  0.5377  0.5377  0.8421  0.8421
  0.7994  0.6580  0.5796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44322346
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.00074467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93871516
  PAW double counting   =      7166.63653023    -7183.04117914
  entropy T*S    EENTRO =        -0.00694157
  eigenvalues    EBANDS =     -1036.63165967
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32415812 eV

  energy without entropy =     -155.31721655  energy(sigma->0) =     -155.32068734


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      0.8386: real time      0.8434
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     13.1358: real time     13.2383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1525: real time      1.1612
    MIXING:  cpu time      0.1101: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time     15.2451: real time     15.3621

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.7150913E-04  (-0.2340350E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2767794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900748     -2.018029 electrons x Angstroem
 Tr[quadrupol]      -967.562294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247535 eV
 added-field ion interaction         17.000308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23625E-01    rms(broyden)= 0.23625E-01
  rms(prec ) = 0.28613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
  5.6195  5.6195  5.4847  4.2693  4.2693  1.7781  3.1823  3.1823  2.4509  2.4509
  2.7657  2.4763  2.4763  2.1575  2.1575  2.0043  1.7755  1.7755  1.7923  1.1722
  1.1722  0.6461  0.6461  1.1924  1.1924  1.2563  1.2563  0.0151  0.0151  0.0863
  0.1666  0.5126  0.5126  0.6363  0.6363  0.3072  0.4393  0.4393  0.9871  0.8395
  0.8395  0.8410  0.7065  0.5841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44111936
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.02738107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93899960
  PAW double counting   =      7166.63238076    -7183.03702480
  entropy T*S    EENTRO =        -0.00695377
  eigenvalues    EBANDS =     -1036.60326779
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32422963 eV

  energy without entropy =     -155.31727586  energy(sigma->0) =     -155.32075275


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      0.8377: real time      0.8430
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     12.2028: real time     12.2978
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1520: real time      1.1601
    MIXING:  cpu time      0.1036: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     14.3029: real time     14.4120

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.6125388E-04  (-0.4377031E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2767021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900812     -2.018173 electrons x Angstroem
 Tr[quadrupol]      -967.567068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247570 eV
 added-field ion interaction         17.001514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23999E-01    rms(broyden)= 0.23999E-01
  rms(prec ) = 0.29063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7085
  5.9003  5.9003  4.5695  4.5695  2.1369  3.6912  3.6912  2.7860  2.7860  2.7338
  2.4657  2.4657  0.5345  1.9306  1.9306  1.9908  1.9652  1.3775  1.3775  0.6324
  0.6324  1.2774  1.0776  1.0776  0.0083  0.0005  1.0772  0.1420  0.3755  0.3755
  0.8115  0.8115  0.7863  0.7863  0.3661  0.5363  0.5363  0.8457  0.7238  0.6571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44229101
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.05295333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93905120
  PAW double counting   =      7166.62075902    -7183.02538596
  entropy T*S    EENTRO =        -0.00696258
  eigenvalues    EBANDS =     -1036.57898832
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32429089 eV

  energy without entropy =     -155.31732830  energy(sigma->0) =     -155.32080960


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      0.8432: real time      0.8485
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     15.0207: real time     15.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1529: real time      1.1600
    MIXING:  cpu time      0.0982: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     17.1224: real time     17.2555

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2841890E-02  (-0.3487820E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2748671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899435     -2.015088 electrons x Angstroem
 Tr[quadrupol]      -967.596307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246814 eV
 added-field ion interaction         16.975532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32649E-01    rms(broyden)= 0.32649E-01
  rms(prec ) = 0.39534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7655
  6.7620  5.4478  5.4478  5.7482  2.0643  3.4250  3.4250  2.5903  2.5903  3.0068
  2.7014  2.2337  2.2337  2.0922  2.0922  1.9091  1.9091  0.5691  1.3657  1.3657
  1.3013  1.1507  1.1507  0.6070  0.6070  0.0008  0.7369  0.7369  0.1204  0.2152
  0.2152  0.3351  0.3351  0.5641  0.5641  0.7564  0.7564  0.9862  0.8549  0.7337
  0.6763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41706462
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.08341822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93888506
  PAW double counting   =      7166.76489833    -7183.16955870
  entropy T*S    EENTRO =        -0.00708099
  eigenvalues    EBANDS =     -1036.52582095
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32713278 eV

  energy without entropy =     -155.32005178  energy(sigma->0) =     -155.32359228


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      0.8429: real time      0.8473
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     14.0801: real time     14.2038
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1489: real time      1.1585
    MIXING:  cpu time      0.1054: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     16.1879: real time     16.3263

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.7111120E-05  (-0.4617199E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2748100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899513     -2.015263 electrons x Angstroem
 Tr[quadrupol]      -967.596127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246856 eV
 added-field ion interaction         16.977005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32826E-01    rms(broyden)= 0.32826E-01
  rms(prec ) = 0.39750E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7263
  5.5290  5.5290  5.9721  5.8571  2.3093  3.8278  3.2936  2.6304  2.6304  2.8430
  2.6858  2.2453  2.2453  2.1109  2.1109  1.8933  1.8933  0.5423  1.3630  1.3630
  1.2806  1.1729  1.1729  0.6797  0.6797  0.0147  0.0006  0.3057  0.3057  0.1247
  1.0126  0.2512  0.3254  0.7281  0.7281  0.5210  0.5210  0.7362  0.7362  0.8819
  0.7255  0.7255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41849532
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.09710626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93897742
  PAW double counting   =      7166.75950788    -7183.16416494
  entropy T*S    EENTRO =        -0.00708509
  eigenvalues    EBANDS =     -1036.51366231
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32713989 eV

  energy without entropy =     -155.32005480  energy(sigma->0) =     -155.32359735


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      0.8419: real time      0.8466
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     12.7278: real time     12.8270
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1556: real time      1.1631
    MIXING:  cpu time      0.1065: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time     14.8404: real time     14.9525

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1750978E-03  (-0.1247634E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2746743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899573     -2.015397 electrons x Angstroem
 Tr[quadrupol]      -967.600580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246889 eV
 added-field ion interaction         16.978132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33479E-01    rms(broyden)= 0.33479E-01
  rms(prec ) = 0.40539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7174
  5.8288  5.8288  5.8725  5.0847  2.3174  3.9533  3.6266  2.7221  2.7221  0.5477
  2.5134  2.5134  2.3549  2.3549  2.0277  2.0277  2.0889  2.0889  0.2100  0.8615
  0.8615  1.3779  1.3779  1.1293  1.1293  1.2465  0.0004  0.3404  0.3404  0.1281
  1.0021  1.0021  0.2698  0.3178  0.5030  0.5030  0.7351  0.7351  0.6619  0.6619
  0.4983  0.7416  0.7416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41958902
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.11525014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93893947
  PAW double counting   =      7166.74337266    -7183.14801428
  entropy T*S    EENTRO =        -0.00708790
  eigenvalues    EBANDS =     -1036.49676190
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32731499 eV

  energy without entropy =     -155.32022708  energy(sigma->0) =     -155.32377103


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      0.8465: real time      0.8515
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     12.0565: real time     12.1491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1497: real time      1.1585
    MIXING:  cpu time      0.1117: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time     14.1698: real time     14.2769

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1146978E-03  (-0.6950731E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2744555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900829     -2.018211 electrons x Angstroem
 Tr[quadrupol]      -967.602708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247579 eV
 added-field ion interaction         17.001836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34810E-01    rms(broyden)= 0.34810E-01
  rms(prec ) = 0.42125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7545
  7.5824  7.5824  5.7457  4.0896  4.0896  2.0099  2.9211  2.9211  3.0891  3.0891
  2.1530  2.1530  2.3016  2.3016  2.1989  2.1989  0.5307  1.4851  1.4851  1.6143
  1.2237  1.2237  1.2673  0.0156  0.0023  0.1198  0.1198  0.5171  0.5171  0.9774
  0.9774  0.7595  0.7595  0.9722  0.9722  0.3071  0.4978  0.4978  0.6321  0.6321
  0.5779  0.5779  0.7556  0.7556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44260283
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.18904963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93906998
  PAW double counting   =      7166.58640784    -7182.99089430
  entropy T*S    EENTRO =        -0.00711319
  eigenvalues    EBANDS =     -1036.44635130
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32742968 eV

  energy without entropy =     -155.32031650  energy(sigma->0) =     -155.32387309


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      0.8429: real time      0.8476
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     12.1885: real time     12.2795
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1526: real time      1.1597
    MIXING:  cpu time      0.1020: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     14.2922: real time     14.3961

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9751013E-04  (-0.1232996E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2743882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901575     -2.019882 electrons x Angstroem
 Tr[quadrupol]      -967.613893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247989 eV
 added-field ion interaction         17.015916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35245E-01    rms(broyden)= 0.35245E-01
  rms(prec ) = 0.42649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8062
  9.7888  9.7888  5.4724  4.1380  3.1342  3.0205  3.0205  1.1860  2.5536  2.2687
  0.5084  0.5084  1.9285  1.9285  1.6850  1.6850  1.7981  1.7981  1.0129  1.0129
  1.1753  1.1753  1.1667  1.1667  1.3638  0.0006  0.2309  0.2309  0.1766  0.2714
  0.2714  0.3406  0.7252  0.7252  0.8727  0.8727  0.6275  0.7293  0.9435  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45627280
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.25164057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93892352
  PAW double counting   =      7166.52551634    -7182.92994234
  entropy T*S    EENTRO =        -0.00711927
  eigenvalues    EBANDS =     -1036.39743575
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32752719 eV

  energy without entropy =     -155.32040792  energy(sigma->0) =     -155.32396756


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8359
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     15.4379: real time     15.5590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1524: real time      1.1592
    MIXING:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     17.5303: real time     17.6632

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1455827E-02  (-0.3962756E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2754874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902361     -2.021643 electrons x Angstroem
 Tr[quadrupol]      -967.630016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248422 eV
 added-field ion interaction         17.030749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30372E-01    rms(broyden)= 0.30372E-01
  rms(prec ) = 0.36731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9063
 11.7810 11.7810  5.4741  4.1384  3.2029  2.9903  2.9903  1.2579  2.4875  2.3284
  2.3284  1.9291  1.9291  1.6805  1.6805  1.5917  1.5917  1.4042  1.4042  0.6440
  0.6440  0.7582  0.7582  1.0783  1.0783  0.8477  0.8477  0.0035  0.2110  0.2110
  0.1479  0.2397  0.3967  0.3967  1.0855  1.0855  0.5541  0.9645  0.7491  0.7491
  0.7340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47067360
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.23057482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93845280
  PAW double counting   =      7166.45184945    -7182.85621939
  entropy T*S    EENTRO =        -0.00708760
  eigenvalues    EBANDS =     -1036.43106348
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32607137 eV

  energy without entropy =     -155.31898376  energy(sigma->0) =     -155.32252757


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8346
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     14.8937: real time     15.0036
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1559: real time      1.1630
    MIXING:  cpu time      0.1016: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     16.9903: real time     17.1125

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.4742863E-03  (-0.1064599E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902961     -2.022987 electrons x Angstroem
 Tr[quadrupol]      -967.642587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248752 eV
 added-field ion interaction         17.042076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29839E-01    rms(broyden)= 0.29839E-01
  rms(prec ) = 0.36073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8793
 11.7633 11.7633  5.6696  4.1985  3.2074  3.0585  3.0585  1.4002  2.4499  2.4499
  2.2960  1.9895  1.9895  1.6473  1.6473  1.4059  1.4059  1.7071  0.6155  0.6155
  1.3291  1.3291  0.6610  0.6610  1.0769  1.0769  0.8363  0.8363  0.2296  0.2296
  0.0044  0.0790  0.2390  0.2390  0.4309  0.4309  0.4815  1.0987  0.8541  0.8541
  0.7232  0.8925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48167019
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.32439758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93821065
  PAW double counting   =      7166.43018943    -7182.83453087
  entropy T*S    EENTRO =        -0.00708093
  eigenvalues    EBANDS =     -1036.34755606
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32559708 eV

  energy without entropy =     -155.31851616  energy(sigma->0) =     -155.32205662


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      0.8676: real time      0.8728
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.5942: real time     12.6918
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1513: real time      1.1581
    MIXING:  cpu time      0.1092: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time     14.7256: real time     14.8359

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3006735E-03  (-0.3339058E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2755193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902673     -2.022342 electrons x Angstroem
 Tr[quadrupol]      -967.632099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248594 eV
 added-field ion interaction         17.036641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30390E-01    rms(broyden)= 0.30390E-01
  rms(prec ) = 0.36736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8953
 11.8240 11.8240  6.0290  4.3922  3.3458  3.3458  1.4076  2.7605  2.3689  2.3689
  2.2916  2.1810  2.1810  1.7752  1.7752  1.7074  1.3609  1.3609  0.9591  0.9591
  1.3977  1.3977  0.3544  0.3544  1.0943  1.0943  0.0035  0.8365  0.8365  0.5757
  0.5757  0.0938  0.3035  0.3035  1.0503  0.8352  0.8352  0.2251  0.2851  0.9100
  0.6681  0.6681  0.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47639330
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.25858701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93820182
  PAW double counting   =      7166.42005785    -7182.82436937
  entropy T*S    EENTRO =        -0.00708849
  eigenvalues    EBANDS =     -1036.40840393
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32589775 eV

  energy without entropy =     -155.31880926  energy(sigma->0) =     -155.32235351


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8330
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time     12.1900: real time     12.2809
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1558: real time      1.1628
    MIXING:  cpu time      0.1095: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time     14.2985: real time     14.4023

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2437771E-03  (-0.2923457E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2751515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902734     -2.022479 electrons x Angstroem
 Tr[quadrupol]      -967.623690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248627 eV
 added-field ion interaction         17.037794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32273E-01    rms(broyden)= 0.32273E-01
  rms(prec ) = 0.38996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9020
 11.9027 11.9027  6.3831  4.3892  3.4320  3.4320  1.5289  2.8364  2.2347  2.2347
  2.3806  2.3806  2.2935  1.7321  1.7321  1.6994  1.6387  1.6387  1.3534  1.3534
  0.4520  0.4520  0.9035  0.9035  1.1999  1.0843  1.0843  0.0030  1.0408  0.7912
  0.7912  0.8679  0.8679  0.3707  0.3707  0.6506  0.6506  0.7646  0.1192  0.4964
  0.4791  0.2924  0.2924  0.2814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47751268
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.20920346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93819759
  PAW double counting   =      7166.39573382    -7182.80001531
  entropy T*S    EENTRO =        -0.00711493
  eigenvalues    EBANDS =     -1036.45915000
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32614153 eV

  energy without entropy =     -155.31902660  energy(sigma->0) =     -155.32258407


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      0.8297: real time      0.8346
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     13.3988: real time     13.5193
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1503: real time      1.1574
    MIXING:  cpu time      0.1032: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     15.4901: real time     15.6233

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4275468E-03  (-0.1234934E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2750175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902227     -2.021343 electrons x Angstroem
 Tr[quadrupol]      -967.591293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248348 eV
 added-field ion interaction         17.028223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33125E-01    rms(broyden)= 0.33125E-01
  rms(prec ) = 0.40005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8268
 10.3509  6.8388  6.8388  4.6048  2.1909  3.1367  3.1367  2.7414  2.4972  2.4972
  2.2562  2.2562  1.9181  1.9181  0.7160  0.7160  1.5511  1.5511  1.6029  1.4291
  1.0477  1.0477  0.9330  0.9330  1.0700  1.0700  0.5798  0.5798  0.0109  0.2930
  0.2930  0.1132  0.2071  0.2680  0.3419  0.8999  0.7215  0.7215  0.5514  0.6420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.46822076
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.94848441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93828976
  PAW double counting   =      7166.42904722    -7182.83334928
  entropy T*S    EENTRO =        -0.00712332
  eigenvalues    EBANDS =     -1036.71106789
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32656908 eV

  energy without entropy =     -155.31944576  energy(sigma->0) =     -155.32300742


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      0.8314: real time      0.8360
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     14.6300: real time     14.7400
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1598
    MIXING:  cpu time      0.0978: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     16.7214: real time     16.8436

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4853540E-02  (-0.4428886E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2762736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906616     -2.031176 electrons x Angstroem
 Tr[quadrupol]      -967.649082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250770 eV
 added-field ion interaction         17.111058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27554E-01    rms(broyden)= 0.27554E-01
  rms(prec ) = 0.33234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7843
  9.4832  6.7191  6.7191  5.0885  3.1179  3.1179  1.4523  2.7511  2.7164  2.2890
  2.1918  2.1918  1.7513  1.7513  1.7898  1.7898  1.8129  0.6505  0.6505  1.4964
  0.7069  0.7069  1.2208  1.0445  1.0445  1.0707  1.0707  0.0002  0.7105  0.7105
  0.2219  0.2219  0.1194  0.2622  0.8294  0.8294  0.4670  0.4670  0.5559  0.6834
  0.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.54863427
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.07181050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94084411
  PAW double counting   =      7166.51479288    -7182.91937874
  entropy T*S    EENTRO =        -0.00691179
  eigenvalues    EBANDS =     -1036.66578385
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32171554 eV

  energy without entropy =     -155.31480375  energy(sigma->0) =     -155.31825964


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      0.8312: real time      0.8358
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     15.7135: real time     15.8425
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1495: real time      1.1576
    MIXING:  cpu time      0.1050: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     17.8071: real time     17.9500

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1539010E-03  (-0.2218380E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2760386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907376     -2.032878 electrons x Angstroem
 Tr[quadrupol]      -967.663075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251191 eV
 added-field ion interaction         17.125397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28744E-01    rms(broyden)= 0.28744E-01
  rms(prec ) = 0.34674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7547
  8.1271  8.1271  5.8823  5.2149  3.0123  3.0123  1.2627  2.7863  2.7863  2.3391
  2.3391  2.3524  1.8963  1.8963  1.9003  1.9003  0.6456  0.6456  1.7902  0.7700
  0.7700  1.2983  1.1270  1.1270  1.1495  1.1495  0.0006  0.7256  0.7256  0.5514
  0.5514  0.2012  0.2012  0.1105  0.2440  0.8618  0.8618  0.8026  0.8026  0.7184
  0.5584  0.4721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56255301
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.27632843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94081143
  PAW double counting   =      7166.42953552    -7182.83405476
  entropy T*S    EENTRO =        -0.00694754
  eigenvalues    EBANDS =     -1036.47533676
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32186944 eV

  energy without entropy =     -155.31492190  energy(sigma->0) =     -155.31839567


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      0.8295: real time      0.8343
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time     13.9933: real time     14.3106
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1545: real time      1.1622
    MIXING:  cpu time      0.1052: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     16.0982: real time     16.4286

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.3586391E-03  (-0.2595184E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2763580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906848     -2.031695 electrons x Angstroem
 Tr[quadrupol]      -967.636591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250899 eV
 added-field ion interaction         17.115434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26969E-01    rms(broyden)= 0.26969E-01
  rms(prec ) = 0.32550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7885
  7.7357  7.7357  5.2555  5.2555  4.8683  3.0475  3.0475  2.7992  2.0726  2.0726
  2.4869  2.4869  2.3451  2.3451  0.5984  0.8658  0.8658  1.9162  1.5520  1.5520
  1.0132  1.0132  1.2039  1.2039  0.0035  1.1368  1.1368  0.9772  0.9772  0.7055
  0.7055  0.2339  0.2339  0.1759  0.2291  0.2291  0.9040  0.9040  0.5009  0.5009
  0.5420  0.7359  0.7359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.55288144
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.34162454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94104062
  PAW double counting   =      7166.53900546    -7182.94366133
  entropy T*S    EENTRO =        -0.00690295
  eigenvalues    EBANDS =     -1036.40014757
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32151080 eV

  energy without entropy =     -155.31460785  energy(sigma->0) =     -155.31805932


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      0.8322: real time      0.8372
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     15.9613: real time     16.1053
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1594
    MIXING:  cpu time      0.1126: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time     18.0659: real time     18.2233

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.9492614E-03  (-0.1316895E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2766395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907713     -2.033633 electrons x Angstroem
 Tr[quadrupol]      -967.572276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251377 eV
 added-field ion interaction         17.131758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24975E-01    rms(broyden)= 0.24975E-01
  rms(prec ) = 0.30179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7879
  7.8800  7.8800  5.3336  5.3336  4.8867  3.0100  3.0100  2.8266  2.1899  2.1899
  2.4992  2.4992  2.3967  2.3967  0.5867  1.9318  0.7538  0.7538  1.5860  1.5860
  1.0134  1.0134  1.3289  1.3289  0.6327  0.6327  0.0026  1.1835  1.0534  1.0534
  0.9852  0.9852  0.2013  0.2013  0.1275  0.8319  0.8319  0.5740  0.5740  0.3149
  0.3647  0.7729  0.5651  0.5651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56872708
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.66734748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94172286
  PAW double counting   =      7166.55575082    -7182.96045490
  entropy T*S    EENTRO =        -0.00683492
  eigenvalues    EBANDS =     -1036.09002308
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32056154 eV

  energy without entropy =     -155.31372662  energy(sigma->0) =     -155.31714408


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      0.8310: real time      0.8354
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     14.4915: real time     14.5997
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1519: real time      1.1590
    MIXING:  cpu time      0.1012: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     16.5848: real time     16.7052

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3372059E-03  (-0.1212790E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2766758 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908391     -2.035154 electrons x Angstroem
 Tr[quadrupol]      -967.512214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251753 eV
 added-field ion interaction         17.144569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24859E-01    rms(broyden)= 0.24859E-01
  rms(prec ) = 0.29995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6984
  6.5136  4.6874  4.6874  4.6998  3.2034  3.2034  3.3484  2.6334  2.5630  2.5630
  2.3860  2.3771  2.0474  2.0474  1.8738  1.0191  1.0191  1.4868  1.4868  1.4228
  1.2138  1.2138  0.0643  0.0002  0.9601  0.9601  0.1307  0.1897  0.6894  0.6894
  0.4525  0.4525  1.0229  0.8707  0.8707  0.5918  0.5918  0.4089  0.7277  0.5648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58116147
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.63673883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94197916
  PAW double counting   =      7166.30123951    -7182.70564812
  entropy T*S    EENTRO =        -0.00681423
  eigenvalues    EBANDS =     -1036.13330137
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32022433 eV

  energy without entropy =     -155.31341011  energy(sigma->0) =     -155.31681722


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      0.8281: real time      0.8331
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     14.2327: real time     14.3378
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1694: real time      1.1768
    MIXING:  cpu time      0.0996: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     16.3378: real time     16.4561

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.3505428E-02  (-0.5849273E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2787299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901793     -2.020372 electrons x Angstroem
 Tr[quadrupol]      -967.755258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248110 eV
 added-field ion interaction         17.020041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15155E-01    rms(broyden)= 0.15155E-01
  rms(prec ) = 0.18350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8005
 13.6241  4.8343  4.8343  4.1789  2.6624  2.6624  2.7594  2.7594  2.5881  2.5043
  2.5043  2.3839  2.0126  2.0126  2.0786  0.3932  1.5161  1.5161  1.3350  1.3350
  1.0504  1.0504  0.0116  0.0116  1.0391  1.0391  0.9189  0.9189  0.4802  0.4802
  0.7346  0.7346  0.8841  0.8841  0.1897  0.2016  0.5728  0.5728  0.6374  0.5628
  0.3517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.46027799
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.29524997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94663105
  PAW double counting   =      7167.02114162    -7183.42613264
  entropy T*S    EENTRO =        -0.00631499
  eigenvalues    EBANDS =     -1035.35497005
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31671890 eV

  energy without entropy =     -155.31040392  energy(sigma->0) =     -155.31356141


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8308
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     14.4909: real time     14.6001
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1664: real time      1.1741
    MIXING:  cpu time      0.1024: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     16.5941: real time     16.7167

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.6737545E-03  (-0.5172614E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2793938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901288     -2.019240 electrons x Angstroem
 Tr[quadrupol]      -967.633083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247832 eV
 added-field ion interaction         17.010510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12469E-01    rms(broyden)= 0.12469E-01
  rms(prec ) = 0.15078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7454
 13.1065  4.9204  4.9204  4.3035  2.2022  2.2022  2.7761  2.7761  2.6886  2.5238
  2.3398  2.2998  2.2998  1.9095  1.9095  0.5140  1.1539  1.1539  1.5376  1.5376
  1.3344  1.3344  0.4327  0.4327  0.0264  0.0196  0.9654  0.9654  0.1239  0.1916
  0.2320  1.0174  1.0174  0.7460  0.7460  0.8508  0.8508  0.6495  0.6495  0.6341
  0.5056  0.5056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45102480
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.88148223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94618835
  PAW double counting   =      7167.00864040    -7183.41363936
  entropy T*S    EENTRO =        -0.00621960
  eigenvalues    EBANDS =     -1035.75980309
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31739266 eV

  energy without entropy =     -155.31117306  energy(sigma->0) =     -155.31428286


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      0.8265: real time      0.8306
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     15.4544: real time     15.5722
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1492: real time      1.1564
    MIXING:  cpu time      0.1077: real time      0.1083
    --------------------------------------------
      LOOP:  cpu time     17.5456: real time     17.6754

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1437193E-02  (-0.7196415E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2793850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900603     -2.017706 electrons x Angstroem
 Tr[quadrupol]      -967.516374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247455 eV
 added-field ion interaction         16.997581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12351E-01    rms(broyden)= 0.12351E-01
  rms(prec ) = 0.14922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7772
 12.9749  5.3957  5.3957  3.5075  3.5075  2.3128  2.3128  2.8074  2.8074  2.6281
  2.3431  2.3431  2.2939  1.5998  1.5998  1.9227  1.9227  1.5924  1.5924  1.3013
  1.3013  1.1190  1.1190  0.5481  0.5481  0.0633  0.0325  0.0234  1.0435  1.0435
  0.7115  0.7115  0.8219  0.8219  0.1967  0.2470  0.2793  0.5283  0.5283  0.7061
  0.7061  0.5376  0.6192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.43847167
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.53028228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94532372
  PAW double counting   =      7167.12146796    -7183.52652827
  entropy T*S    EENTRO =        -0.00629947
  eigenvalues    EBANDS =     -1036.09888127
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31882985 eV

  energy without entropy =     -155.31253038  energy(sigma->0) =     -155.31568011


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      0.8212: real time      0.8258
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     15.2697: real time     15.4024
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1488: real time      1.1579
    MIXING:  cpu time      0.1103: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time     17.3600: real time     17.5075

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1919748E-02  (-0.1419895E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2792745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899376     -2.014957 electrons x Angstroem
 Tr[quadrupol]      -967.398125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246781 eV
 added-field ion interaction         16.974424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12763E-01    rms(broyden)= 0.12763E-01
  rms(prec ) = 0.15415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9239
 19.1262  5.4379  5.4379  3.6608  3.6608  1.9855  1.9855  2.7999  2.7999  2.7417
  2.5716  2.5716  2.2926  1.6297  1.6297  1.8783  1.8783  1.2110  1.2110  1.6181
  1.6181  1.4471  1.4471  0.9334  0.9334  0.6953  0.6953  1.0485  1.0485  0.0364
  0.0152  0.0306  0.7710  0.7710  0.1985  0.2494  0.3917  0.3917  0.6180  0.6180
  0.7858  0.5599  0.5599  0.6597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41598921
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.03678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94448716
  PAW double counting   =      7167.26215786    -7183.66731664
  entropy T*S    EENTRO =        -0.00643100
  eigenvalues    EBANDS =     -1036.57074582
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32074960 eV

  energy without entropy =     -155.31431860  energy(sigma->0) =     -155.31753410


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      0.8190: real time      0.8249
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     16.5372: real time     16.6695
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1517: real time      1.1586
    MIXING:  cpu time      0.1051: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     18.6229: real time     18.7687

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.6108200E-03  (-0.2719695E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2796105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898750     -2.013553 electrons x Angstroem
 Tr[quadrupol]      -967.343878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246438 eV
 added-field ion interaction         16.962599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11062E-01    rms(broyden)= 0.11062E-01
  rms(prec ) = 0.13364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9094
 18.5420  5.1635  3.6857  2.5610  2.5610  3.4235  2.8940  2.8940  2.7448  2.4739
  2.4739  1.5299  1.5299  2.2303  0.8111  0.8111  1.8629  1.6691  1.5142  1.5142
  1.2463  1.2463  0.0058  0.2445  0.2445  0.1167  0.1167  0.7906  0.7906  1.2642
  1.1078  1.1078  0.3536  0.6252  0.6252  0.6276  0.6963  0.6963  0.7904  0.7904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40450765
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.77964546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94429200
  PAW double counting   =      7167.30978622    -7183.71498067
  entropy T*S    EENTRO =        -0.00639601
  eigenvalues    EBANDS =     -1036.81682222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32136042 eV

  energy without entropy =     -155.31496441  energy(sigma->0) =     -155.31816242


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      0.8266: real time      0.8314
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     14.7564: real time     14.8691
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.1568: real time      1.1639
    MIXING:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     16.8493: real time     16.9746

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1125303E-02  (-0.8788197E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2791406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901323     -2.019318 electrons x Angstroem
 Tr[quadrupol]      -967.450450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247851 eV
 added-field ion interaction         17.011166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13151E-01    rms(broyden)= 0.13151E-01
  rms(prec ) = 0.15908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9537
 19.8914  4.8819  4.8819  2.7415  2.7415  1.0364  3.0088  2.9009  2.9009  2.7339
  2.4252  2.4252  2.2578  1.5105  1.5105  1.5778  1.5778  1.8014  1.8014  1.4843
  1.3657  1.3657  0.8943  0.8943  0.0318  0.0017  0.1256  0.1256  0.4273  0.4273
  0.2393  0.6982  0.6982  1.1745  0.9535  0.9535  0.8176  0.8176  0.6924  0.6924
  0.6143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45166154
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.16440015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94494720
  PAW double counting   =      7167.22057089    -7183.62573121
  entropy T*S    EENTRO =        -0.00643035
  eigenvalues    EBANDS =     -1036.47875112
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32023512 eV

  energy without entropy =     -155.31380477  energy(sigma->0) =     -155.31701994


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      0.8252: real time      0.8300
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     13.8125: real time     13.9230
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1505: real time      1.1586
    MIXING:  cpu time      0.1040: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     15.8981: real time     16.0223

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.5398981E-03  (-0.2431296E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2791797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900923     -2.018421 electrons x Angstroem
 Tr[quadrupol]      -967.414072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247631 eV
 added-field ion interaction         17.003611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13180E-01    rms(broyden)= 0.13180E-01
  rms(prec ) = 0.15938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1081
 25.7762  4.8699  4.8699  2.9331  2.9331  1.4027  1.4027  2.9218  2.9218  2.9683
  2.9683  2.9189  2.3931  1.3432  1.3432  1.9552  1.8419  1.8419  1.7701  1.7701
  1.5436  1.5436  0.0052  0.1842  0.1842  0.1098  0.1098  1.3176  0.7891  0.7891
  1.1893  0.2750  0.6317  0.6317  0.8978  0.8978  0.8484  0.8484  0.5647  0.6010
  0.7157  0.7157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44432698
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.99855526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94483092
  PAW double counting   =      7167.18038612    -7183.58556355
  entropy T*S    EENTRO =        -0.00644427
  eigenvalues    EBANDS =     -1036.63765403
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32077502 eV

  energy without entropy =     -155.31433074  energy(sigma->0) =     -155.31755288


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      0.8244: real time      0.8299
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     15.2857: real time     15.4159
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1555: real time      1.1627
    MIXING:  cpu time      0.1055: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     17.3755: real time     17.5190

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1650743E-02  (-0.3330903E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2804593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898719     -2.013484 electrons x Angstroem
 Tr[quadrupol]      -967.230723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246421 eV
 added-field ion interaction         16.962019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76009E-02    rms(broyden)= 0.76009E-02
  rms(prec ) = 0.91762E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2961
 34.1622  4.7300  4.7300  3.3649  3.3649  3.3081  3.3081  3.1160  2.8727  2.8727
  1.0122  1.0122  2.4107  1.9930  1.9930  1.4088  1.4088  1.7519  1.7519  1.5640
  1.5640  1.6264  1.3629  1.0333  1.0333  0.5092  0.5092  0.0108  0.0837  0.0837
  0.1969  0.1969  1.1886  0.6331  0.6331  0.8267  0.8267  0.5244  0.6164  0.8161
  0.8161  0.7513  0.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40394494
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.29568348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94622230
  PAW double counting   =      7167.23417131    -7183.63959682
  entropy T*S    EENTRO =        -0.00625906
  eigenvalues    EBANDS =     -1037.30312303
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32242576 eV

  energy without entropy =     -155.31616670  energy(sigma->0) =     -155.31929623


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8352
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.7214: real time     15.8508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1479: real time      1.1565
    MIXING:  cpu time      0.1126: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time     17.8158: real time     17.9591

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1566783E-02  (-0.4442814E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2805967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896721     -2.009007 electrons x Angstroem
 Tr[quadrupol]      -967.128984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245326 eV
 added-field ion interaction         16.924302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69624E-02    rms(broyden)= 0.69624E-02
  rms(prec ) = 0.84034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3362
 35.7620  4.7784  4.7784  4.3206  4.3206  3.2687  2.8005  2.8005  2.8666  2.8666
  2.5304  1.2494  1.2494  2.0844  2.0844  1.4729  1.4729  1.6522  1.6522  1.5835
  1.4555  1.4555  1.3909  0.2992  0.2992  0.0003  0.1005  0.1005  0.9938  0.9938
  0.6170  0.6170  1.1666  1.1666  0.2376  0.8269  0.8269  0.4492  0.6404  0.6404
  0.8638  0.7247  0.7247  0.6059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.36732193
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.86984446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94801012
  PAW double counting   =      7167.27801444    -7183.68365690
  entropy T*S    EENTRO =        -0.00626557
  eigenvalues    EBANDS =     -1037.69547019
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32399254 eV

  energy without entropy =     -155.31772698  energy(sigma->0) =     -155.32085976


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      0.8209: real time      0.8263
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     15.5377: real time     15.6926
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1571: real time      1.1641
    MIXING:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     17.6258: real time     17.7937

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1244723E-04  (-0.9289836E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2805819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896764     -2.009103 electrons x Angstroem
 Tr[quadrupol]      -967.128596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245350 eV
 added-field ion interaction         16.925112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69585E-02    rms(broyden)= 0.69585E-02
  rms(prec ) = 0.83959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2957
 30.5916  5.1849  5.1849  4.1229  4.1229  3.0115  2.3645  2.3645  2.7454  2.7454
  2.2186  2.2186  2.1370  2.1370  1.8758  1.2880  1.2880  1.5048  1.5048  1.3904
  1.3904  0.9806  0.9806  0.6041  0.6041  0.0089  0.0173  0.1333  0.1333  0.1191
  0.4289  0.4289  0.7196  0.7196  0.4584  0.9762  0.9762  0.5771  0.7847  0.7847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.36810840
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.86847628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94805457
  PAW double counting   =      7167.27039054    -7183.67603095
  entropy T*S    EENTRO =        -0.00626307
  eigenvalues    EBANDS =     -1037.69768628
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32400499 eV

  energy without entropy =     -155.31774192  energy(sigma->0) =     -155.32087345


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      0.8275: real time      0.8320
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     15.1700: real time     15.2818
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1525: real time      1.1596
    MIXING:  cpu time      0.1015: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     17.2573: real time     17.3813

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3462884E-03  (-0.4707934E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2808904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896113     -2.007646 electrons x Angstroem
 Tr[quadrupol]      -967.105035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244994 eV
 added-field ion interaction         16.912839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58399E-02    rms(broyden)= 0.58399E-02
  rms(prec ) = 0.70351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2366
 27.7478  5.4716  5.4716  4.1147  4.1147  3.0755  3.0755  2.2934  2.2934  2.6335
  1.9195  1.9195  2.3363  2.1145  2.1145  1.5644  1.5644  1.8011  1.5472  1.3747
  1.2748  1.2748  0.9966  0.9966  0.5683  0.5683  0.0118  0.0172  0.2764  0.2764
  0.1131  0.3943  0.3943  1.0110  1.0110  0.7218  0.7218  0.4895  0.5887  0.7232
  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.35619121
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.90420537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94923916
  PAW double counting   =      7167.13823439    -7183.54383017
  entropy T*S    EENTRO =        -0.00620144
  eigenvalues    EBANDS =     -1037.65167713
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32435128 eV

  energy without entropy =     -155.31814984  energy(sigma->0) =     -155.32125056


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8306
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     13.1272: real time     13.2245
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1567: real time      1.1637
    MIXING:  cpu time      0.1029: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     15.2222: real time     15.3317

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.7581300E-04  (-0.3413565E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896265     -2.007985 electrons x Angstroem
 Tr[quadrupol]      -967.105247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245077 eV
 added-field ion interaction         16.915696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63234E-02    rms(broyden)= 0.63234E-02
  rms(prec ) = 0.76327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2728
 30.6019  5.4258  5.4258  4.3161  4.3161  3.2652  2.3736  2.3736  2.6004  2.6004
  2.5538  2.0502  2.0502  2.3123  2.0525  1.7851  1.4440  1.4440  1.5343  1.3773
  1.2780  1.2780  0.9827  0.9827  1.0292  1.0292  0.0048  0.0117  0.5329  0.5329
  0.1382  0.2559  0.2559  0.2804  0.4113  0.4113  0.7278  0.7278  0.7854  0.7854
  0.5573  0.5573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.35896518
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.89854887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94890032
  PAW double counting   =      7167.12252079    -7183.52808477
  entropy T*S    EENTRO =        -0.00623373
  eigenvalues    EBANDS =     -1037.65969246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32427546 eV

  energy without entropy =     -155.31804174  energy(sigma->0) =     -155.32115860


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      0.8265: real time      0.8311
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     13.4069: real time     13.5074
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1601
    MIXING:  cpu time      0.1096: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time     15.5132: real time     15.6284

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1962088E-03  (-0.7494887E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2812164 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.895961     -2.007304 electrons x Angstroem
 Tr[quadrupol]      -967.072861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244910 eV
 added-field ion interaction         16.909955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49057E-02    rms(broyden)= 0.49057E-02
  rms(prec ) = 0.58473E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0037
 11.6056 11.6056  5.2536  5.2536  4.4325  3.4474  2.4015  2.4015  2.6668  2.6668
  2.6694  2.0249  2.0249  2.3329  2.1152  2.1152  2.0515  1.6177  1.4625  1.3257
  1.3257  1.3064  1.3064  0.0084  0.0363  0.1765  0.1765  0.1239  0.7855  0.7855
  1.0086  1.0086  0.5139  0.5139  0.4645  0.4645  0.6989  0.6989  0.8169  0.7080
  0.7080  0.5230  0.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.35339130
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.72991295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94879610
  PAW double counting   =      7167.11988884    -7183.52546099
  entropy T*S    EENTRO =        -0.00613561
  eigenvalues    EBANDS =     -1037.82293645
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32447167 eV

  energy without entropy =     -155.31833606  energy(sigma->0) =     -155.32140387


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      0.8227: real time      0.8281
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     15.1468: real time     15.2715
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1531: real time      1.1602
    MIXING:  cpu time      0.1109: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time     17.2477: real time     17.3856

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1212092E-02  (-0.5050902E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2788715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899640     -2.015547 electrons x Angstroem
 Tr[quadrupol]      -967.143459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246926 eV
 added-field ion interaction         16.979393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14168E-01    rms(broyden)= 0.14168E-01
  rms(prec ) = 0.17135E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9320
  8.2440  8.2440  7.3461  5.0332  5.0332  2.0891  2.0891  3.6073  2.1847  2.1847
  2.8433  2.8433  2.4816  2.4816  2.4026  2.1236  2.1236  2.0875  2.0875  1.6139
  1.2924  1.2924  1.2386  1.2386  1.0081  1.0081  0.0064  0.0152  0.1188  0.1188
  0.5229  0.5229  0.8126  0.8126  0.7172  0.7172  0.4394  0.4394  0.3855  0.4936
  0.4936  0.7958  0.7958  0.5758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42081374
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.20955298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94670566
  PAW double counting   =      7167.16944229    -7183.57497585
  entropy T*S    EENTRO =        -0.00657473
  eigenvalues    EBANDS =     -1037.40701580
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32325958 eV

  energy without entropy =     -155.31668485  energy(sigma->0) =     -155.31997221


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8278
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     15.0342: real time     15.1515
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1524: real time      1.1597
    MIXING:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     17.1220: real time     17.2518

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.7166239E-03  (-0.5006176E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2797024 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899341     -2.014878 electrons x Angstroem
 Tr[quadrupol]      -967.045473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246762 eV
 added-field ion interaction         16.973761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10416E-01    rms(broyden)= 0.10416E-01
  rms(prec ) = 0.12598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0091
  9.5726  9.5726  5.4208  5.4208  4.6246  4.2584  1.7805  1.7805  2.9278  2.9278
  2.5588  2.5588  2.2779  2.2253  2.2253  2.1505  1.3838  1.3838  1.4929  1.4929
  1.2844  1.2844  1.1476  0.8313  0.8313  0.6872  0.6872  0.0018  0.0637  0.0637
  0.2253  0.2253  0.1883  0.6183  0.6183  0.7424  0.7424  0.8625  0.7345  0.4878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41534512
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.63526974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94568724
  PAW double counting   =      7167.14146844    -7183.54697272
  entropy T*S    EENTRO =        -0.00646027
  eigenvalues    EBANDS =     -1037.97567235
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32397620 eV

  energy without entropy =     -155.31751593  energy(sigma->0) =     -155.32074607


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      0.8248: real time      0.8296
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time     15.8901: real time     16.0335
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1611: real time      1.1682
    MIXING:  cpu time      0.1006: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time     17.9867: real time     18.1425

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.4743147E-02  (-0.6733921E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2757741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913485     -2.046565 electrons x Angstroem
 Tr[quadrupol]      -967.415902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254585 eV
 added-field ion interaction         17.240701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25547E-01    rms(broyden)= 0.25547E-01
  rms(prec ) = 0.31063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0405
 13.2472  8.8388  5.4765  5.4765  4.4574  4.4574  2.8266  2.8266  1.4501  1.4501
  2.6833  2.5095  2.5095  2.2422  2.2422  2.2450  1.5569  1.5569  1.3937  1.3937
  0.1049  0.1049  0.0067  1.2307  1.0394  1.0394  0.9791  0.9791  0.7051  0.7051
  0.1073  0.2244  0.2244  0.4711  0.4711  0.6592  0.6592  0.4925  0.9136  0.9136
  0.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67446275
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.82574606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94190931
  PAW double counting   =      7166.67638204    -7183.08099642
  entropy T*S    EENTRO =        -0.00696223
  eigenvalues    EBANDS =     -1035.03618053
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31923306 eV

  energy without entropy =     -155.31227083  energy(sigma->0) =     -155.31575194


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      0.8243: real time      0.8288
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     15.5886: real time     15.7044
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1508: real time      1.1580
    MIXING:  cpu time      0.1071: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time     17.6767: real time     17.8049

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1149480E-02  (-0.1432915E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2758267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911952     -2.043132 electrons x Angstroem
 Tr[quadrupol]      -967.400265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253731 eV
 added-field ion interaction         17.211776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25791E-01    rms(broyden)= 0.25791E-01
  rms(prec ) = 0.31347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9890
 12.5146  8.4794  5.2535  5.2535  4.5262  4.5262  1.5922  1.5922  2.7722  2.7722
  2.6413  2.6413  2.6769  2.3544  2.2671  2.2671  1.5955  1.5955  1.4745  1.4745
  1.2796  1.2796  0.0683  0.0028  0.1572  0.1572  0.1151  0.9457  0.9457  0.3016
  0.3016  0.6806  0.6806  0.5885  0.5885  1.0096  0.4799  0.7437  0.7437  0.8011
  0.6976  0.6976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.64639144
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.64214967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94138371
  PAW double counting   =      7166.71976896    -7183.12448489
  entropy T*S    EENTRO =        -0.00698645
  eigenvalues    EBANDS =     -1035.19220372
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32038254 eV

  energy without entropy =     -155.31339609  energy(sigma->0) =     -155.31688931


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      0.8224: real time      0.8265
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     14.8736: real time     14.9901
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1531: real time      1.1605
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     16.9647: real time     17.0933

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.5006362E-02  (-0.7636235E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2746155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907611     -2.033406 electrons x Angstroem
 Tr[quadrupol]      -967.188524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251321 eV
 added-field ion interaction         17.129843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30470E-01    rms(broyden)= 0.30470E-01
  rms(prec ) = 0.37040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0566
 12.2488 12.2488  5.8396  4.6196  4.6196  4.4034  2.8768  2.8768  2.7366  2.6227
  2.6227  1.6165  1.6165  2.4641  2.2641  2.2641  1.7490  1.4735  1.4735  1.4011
  1.4011  1.2148  1.2148  0.0151  0.0036  0.2920  0.2920  0.0806  0.2900  0.2900
  0.2293  0.5875  0.5875  0.6829  0.6829  0.9339  0.9339  0.5267  0.8053  0.8053
  0.9103  0.8071  0.8071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56686799
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.44832961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93900359
  PAW double counting   =      7166.93433073    -7183.33915531
  entropy T*S    EENTRO =        -0.00695370
  eigenvalues    EBANDS =     -1036.30905068
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32538890 eV

  energy without entropy =     -155.31843520  energy(sigma->0) =     -155.32191205


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      0.8223: real time      0.8268
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     13.5466: real time     13.6547
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1491: real time      1.1576
    MIXING:  cpu time      0.1122: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time     15.6402: real time     15.7626

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.3602001E-02  (-0.3486116E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2770148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913187     -2.045898 electrons x Angstroem
 Tr[quadrupol]      -967.247472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254419 eV
 added-field ion interaction         17.235076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20781E-01    rms(broyden)= 0.20781E-01
  rms(prec ) = 0.25261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2248
 15.9956 15.9956  5.8788  4.7587  4.7587  4.2654  3.1066  3.1066  1.8178  1.8178
  2.7315  2.6448  2.6448  2.4230  2.2118  2.2118  1.5767  1.5767  1.6231  1.5136
  1.5136  1.1012  1.1012  1.1250  1.1250  0.0076  0.0076  0.0774  0.2493  0.2493
  0.4403  0.4403  0.2345  0.5326  0.5326  0.6914  0.6914  0.8243  0.8243  0.7909
  0.7909  0.7829  0.5946  0.5032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.66900355
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.20323212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94221394
  PAW double counting   =      7166.73672523    -7183.14170168
  entropy T*S    EENTRO =        -0.00684859
  eigenvalues    EBANDS =     -1035.65584530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32178690 eV

  energy without entropy =     -155.31493831  energy(sigma->0) =     -155.31836260


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      0.8250: real time      0.8300
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     15.7000: real time     15.8197
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1558: real time      1.1632
    MIXING:  cpu time      0.1046: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     17.7985: real time     17.9312

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.9190222E-04  (-0.2143655E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2746486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919974     -2.061103 electrons x Angstroem
 Tr[quadrupol]      -967.358747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258214 eV
 added-field ion interaction         17.363173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32537E-01    rms(broyden)= 0.32537E-01
  rms(prec ) = 0.39494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2387
 16.5590 16.5590  4.5156  4.5156  3.5050  3.5050  3.3729  2.8427  2.8427  1.1029
  1.1029  2.4751  2.1467  1.6666  1.6666  1.8215  1.8215  1.8520  1.8520  1.5374
  0.0193  0.0020  0.7923  0.7923  0.2276  0.2276  0.1201  0.1770  1.1904  1.1904
  0.9909  0.9909  0.6057  0.6057  0.4701  0.4701  0.8081  0.8081  0.8983  0.8983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79330457
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.60853225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94644879
  PAW double counting   =      7166.26502265    -7182.66998054
  entropy T*S    EENTRO =        -0.00701490
  eigenvalues    EBANDS =     -1034.37884139
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32169500 eV

  energy without entropy =     -155.31468009  energy(sigma->0) =     -155.31818754


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8307
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time     16.9388: real time     17.0668
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1573
    MIXING:  cpu time      0.1013: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time     19.0300: real time     19.1706

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.5919353E-03  (-0.8922664E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2736618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921289     -2.064050 electrons x Angstroem
 Tr[quadrupol]      -967.285544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258953 eV
 added-field ion interaction         17.387997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37527E-01    rms(broyden)= 0.37527E-01
  rms(prec ) = 0.45528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2293
 16.9290 16.9290  4.5014  4.5014  3.4498  3.4498  3.3576  2.9269  2.9269  2.4677
  1.0253  1.0253  2.2259  1.7857  1.7857  1.8358  1.8358  1.9824  1.8815  1.2337
  1.2337  1.3078  0.8688  0.8688  1.1161  1.1161  0.0288  0.0043  0.2469  0.2469
  0.1166  0.1770  0.8525  0.8525  0.8703  0.8703  0.6331  0.6331  0.3597  0.4712
  0.4712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.81739036
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.91685924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94901677
  PAW double counting   =      7166.17847958    -7182.58374512
  entropy T*S    EENTRO =        -0.00704137
  eigenvalues    EBANDS =     -1034.09742600
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32228693 eV

  energy without entropy =     -155.31524556  energy(sigma->0) =     -155.31876625


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      0.8252: real time      0.8294
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     15.0233: real time     15.1376
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1537: real time      1.1618
    MIXING:  cpu time      0.1031: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     17.1139: real time     17.2411

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1242652E-02  (-0.1888946E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2747087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921452     -2.064414 electrons x Angstroem
 Tr[quadrupol]      -967.396665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259045 eV
 added-field ion interaction         17.391061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31408E-01    rms(broyden)= 0.31408E-01
  rms(prec ) = 0.38199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2964
 18.2744 18.2744  4.7025  4.7025  4.1971  3.3809  3.0936  3.0936  2.7086  2.7086
  2.5719  2.3221  1.0692  1.0692  1.7952  1.7952  1.8578  1.8154  1.6230  1.6230
  1.3109  1.3109  1.0702  1.0702  0.8095  0.8095  0.8540  0.8540  0.8776  0.8776
  0.0428  0.0025  0.2335  0.2335  0.5905  0.5905  0.1124  0.1706  0.5844  0.5844
  0.3278  0.4548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82036269
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.87550629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94792868
  PAW double counting   =      7166.41438360    -7182.81962342
  entropy T*S    EENTRO =        -0.00699640
  eigenvalues    EBANDS =     -1034.13949122
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32104428 eV

  energy without entropy =     -155.31404788  energy(sigma->0) =     -155.31754608


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      0.8285: real time      0.8334
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     15.8572: real time     15.9777
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1578
    MIXING:  cpu time      0.1079: real time      0.1085
    --------------------------------------------
      LOOP:  cpu time     17.9509: real time     18.0837

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1129236E-02  (-0.1681681E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2747131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923856     -2.069800 electrons x Angstroem
 Tr[quadrupol]      -967.592100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260398 eV
 added-field ion interaction         17.436437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30425E-01    rms(broyden)= 0.30425E-01
  rms(prec ) = 0.37076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2642
 17.1967 17.1967  5.6934  4.7504  4.7504  3.3850  1.0616  2.9143  2.9143  2.7086
  2.7086  2.6317  2.4101  2.4101  1.8967  1.8967  1.7297  1.7297  1.0026  1.0026
  1.3752  1.3752  1.3630  0.4512  0.4512  0.0051  0.0148  0.1097  0.2056  0.2056
  0.1808  0.9841  0.9841  0.6846  0.6846  1.0468  1.0468  0.6928  0.6928  0.5674
  0.5674  0.8416  0.8416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86438516
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.20993440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94779128
  PAW double counting   =      7166.54875695    -7182.95400158
  entropy T*S    EENTRO =        -0.00700147
  eigenvalues    EBANDS =     -1033.84780907
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31991504 eV

  energy without entropy =     -155.31291357  energy(sigma->0) =     -155.31641431


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      0.8247: real time      0.8292
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     17.0523: real time     17.1867
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1557: real time      1.1632
    MIXING:  cpu time      0.1104: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time     19.1523: real time     19.2995

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.4776739E-03  (-0.4064871E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2745301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923953     -2.070017 electrons x Angstroem
 Tr[quadrupol]      -967.641637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260453 eV
 added-field ion interaction         17.438265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31019E-01    rms(broyden)= 0.31019E-01
  rms(prec ) = 0.37802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2374
 17.4377 17.4377  5.5332  4.7517  4.7517  3.3852  2.8233  2.8233  2.8144  2.8144
  2.6189  2.3976  2.3976  0.8650  0.8650  1.9804  1.9804  1.7651  1.7651  0.0644
  1.3751  1.3094  1.3094  1.0755  1.0755  0.0006  0.2949  0.2949  0.8367  0.8367
  0.1027  0.1859  0.3137  0.3137  0.5896  0.5896  0.9021  0.9021  1.0484  1.0484
  0.5748  0.5748  0.8097  0.8097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86615814
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.20156480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94765039
  PAW double counting   =      7166.63007903    -7183.03532683
  entropy T*S    EENTRO =        -0.00701938
  eigenvalues    EBANDS =     -1033.85731200
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31943737 eV

  energy without entropy =     -155.31241799  energy(sigma->0) =     -155.31592768


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      0.8272: real time      0.8322
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     14.1051: real time     14.2107
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1525: real time      1.1602
    MIXING:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     16.1965: real time     16.3157

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1437614E-04  (-0.8778681E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2745198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923967     -2.070048 electrons x Angstroem
 Tr[quadrupol]      -967.642725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260461 eV
 added-field ion interaction         17.438527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31085E-01    rms(broyden)= 0.31085E-01
  rms(prec ) = 0.37881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2274
 17.2043 17.2043  5.1754  4.5964  4.5964  3.1213  2.7824  2.7824  2.7258  2.4048
  2.4048  0.8521  0.8521  1.7707  1.7707  1.5421  1.5421  1.6440  1.6440  1.1879
  1.1879  0.7723  0.7723  0.3489  0.3489  0.0293  0.0062  0.0570  0.2337  0.2337
  0.2094  0.3463  0.5497  0.5497  0.9835  0.9835  1.0274  0.9491  0.9491  0.7532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86641259
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.20492058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94767000
  PAW double counting   =      7166.63129278    -7183.03654198
  entropy T*S    EENTRO =        -0.00702040
  eigenvalues    EBANDS =     -1033.85421349
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31942299 eV

  energy without entropy =     -155.31240259  energy(sigma->0) =     -155.31591279


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      0.8243: real time      0.8283
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time     12.7260: real time     12.8317
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1538: real time      1.1611
    MIXING:  cpu time      0.0995: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     14.8215: real time     14.9392

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1573974E-03  (-0.4055973E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2748992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923954     -2.070020 electrons x Angstroem
 Tr[quadrupol]      -967.584786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260454 eV
 added-field ion interaction         17.438292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29328E-01    rms(broyden)= 0.29328E-01
  rms(prec ) = 0.35755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1784
 16.0144 16.0144  5.2315  4.5729  4.5729  3.1020  3.1020  3.1164  2.7301  1.0997
  1.0997  2.4145  2.4145  2.0404  2.0404  1.9701  1.5826  1.2236  1.2236  1.3430
  1.3430  0.7095  0.7095  0.3666  0.3666  0.0173  0.0065  0.2152  0.2152  0.0723
  0.1894  0.2980  0.5829  0.5829  1.0864  1.0864  1.0336  0.9459  0.9459  0.7662
  0.8683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86618465
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.97149149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94720456
  PAW double counting   =      7166.62246460    -7183.02769114
  entropy T*S    EENTRO =        -0.00699945
  eigenvalues    EBANDS =     -1034.08715021
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31958039 eV

  energy without entropy =     -155.31258094  energy(sigma->0) =     -155.31608067


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      0.8253: real time      0.8301
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     12.2058: real time     12.2978
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1606
    MIXING:  cpu time      0.1032: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     14.3012: real time     14.4064

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1191131E-03  (-0.1137123E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2752078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924018     -2.070164 electrons x Angstroem
 Tr[quadrupol]      -967.592467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260490 eV
 added-field ion interaction         17.439501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28039E-01    rms(broyden)= 0.28039E-01
  rms(prec ) = 0.34184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1067
 14.4899 14.4899  6.0411  4.7844  4.7844  3.2211  3.2211  3.1110  2.7477  0.7764
  2.3841  2.3841  1.9281  1.9281  1.9936  1.9936  0.7157  0.7157  1.1849  1.1849
  0.7204  0.7204  0.0260  0.0090  0.2374  0.2374  0.1587  0.1587  0.4436  0.4436
  0.2239  1.2846  1.2846  1.3389  1.0889  1.0889  0.6126  0.6126  1.0173  0.9058
  0.9058  0.8820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86735787
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.95265750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94727678
  PAW double counting   =      7166.61180151    -7183.01703763
  entropy T*S    EENTRO =        -0.00696073
  eigenvalues    EBANDS =     -1034.10713966
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31946128 eV

  energy without entropy =     -155.31250055  energy(sigma->0) =     -155.31598091


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      0.8242: real time      0.8289
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time     12.3186: real time     12.4089
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1556: real time      1.1645
    MIXING:  cpu time      0.1050: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     14.4124: real time     14.5170

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2040477E-03  (-0.2344482E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2752346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923801     -2.069678 electrons x Angstroem
 Tr[quadrupol]      -967.535219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260367 eV
 added-field ion interaction         17.435407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27973E-01    rms(broyden)= 0.27973E-01
  rms(prec ) = 0.34104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1146
 14.0699 14.0699  6.0852  4.7263  4.7263  3.3097  3.3097  1.3967  1.3967  2.7213
  2.7213  2.5886  2.5886  2.2726  2.0932  1.8849  1.8849  1.8111  0.8707  0.8707
  1.2137  1.2137  1.3182  1.2213  1.2213  0.0124  0.0059  0.3270  0.3270  0.1647
  0.1647  0.2229  0.2229  0.5513  0.5513  1.0695  0.8102  0.8102  0.8596  0.8596
  0.7387  0.7387  0.9056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.86338615
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.86555526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94715266
  PAW double counting   =      7166.52640608    -7182.93159404
  entropy T*S    EENTRO =        -0.00695359
  eigenvalues    EBANDS =     -1034.18999733
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31925723 eV

  energy without entropy =     -155.31230364  energy(sigma->0) =     -155.31578044


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      0.8299: real time      0.8359
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     15.1493: real time     15.2865
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1512: real time      1.1596
    MIXING:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     17.2506: real time     17.4033

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2496867E-02  (-0.5160101E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2765362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920335     -2.061912 electrons x Angstroem
 Tr[quadrupol]      -967.610445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258417 eV
 added-field ion interaction         17.369984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22239E-01    rms(broyden)= 0.22239E-01
  rms(prec ) = 0.27137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0424
 11.9578 11.9578  8.9248  4.3229  4.3229  3.0196  3.0196  2.9421  2.6674  2.6674
  1.1193  1.1193  2.6577  2.2567  2.2567  1.8395  1.8395  0.9501  0.9501  1.6391
  1.6391  1.2346  1.2346  0.0162  0.0114  0.1330  0.1330  0.3329  0.3329  0.4171
  0.4171  0.2880  0.6536  0.6536  1.4060  1.2253  1.2253  0.5195  1.0831  1.0831
  0.7617  0.8628  0.8628  0.9062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79991295
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.33382649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94617489
  PAW double counting   =      7166.97047806    -7183.37599492
  entropy T*S    EENTRO =        -0.00688513
  eigenvalues    EBANDS =     -1034.65951155
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32175410 eV

  energy without entropy =     -155.31486897  energy(sigma->0) =     -155.31831153


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      0.8250: real time      0.8306
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     16.1061: real time     16.2403
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1512: real time      1.1628
    MIXING:  cpu time      0.1025: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     18.1983: real time     18.3507

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3722900E-02  (-0.5876060E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2755035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.914385     -2.048583 electrons x Angstroem
 Tr[quadrupol]      -967.581574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255087 eV
 added-field ion interaction         17.257697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26491E-01    rms(broyden)= 0.26491E-01
  rms(prec ) = 0.32300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0717
 11.9809 11.9809  5.1065  5.1065  3.7046  3.7046  2.6402  2.6402  3.0520  1.1564
  1.1564  2.7063  2.2816  2.2816  2.2700  1.7899  1.7899  1.4085  1.4085  1.4871
  1.4871  0.0212  0.0064  0.0421  0.2047  0.2047  0.5372  0.5372  0.4064  0.4064
  0.8859  0.8859  0.9126  0.9126  0.6030  1.1990  1.0402  1.0402  0.8305  1.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.69095646
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.32335274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94437473
  PAW double counting   =      7167.38643971    -7183.79223821
  entropy T*S    EENTRO =        -0.00700005
  eigenvalues    EBANDS =     -1035.56255498
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32547700 eV

  energy without entropy =     -155.31847695  energy(sigma->0) =     -155.32197697


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      0.8271: real time      0.8332
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     15.5752: real time     15.7070
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1512: real time      1.1585
    MIXING:  cpu time      0.1015: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     17.6625: real time     17.8084

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.5560600E-02  (-0.6251334E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913579     -2.046777 electrons x Angstroem
 Tr[quadrupol]      -967.627169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254637 eV
 added-field ion interaction         17.242481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46418E-01    rms(broyden)= 0.46418E-01
  rms(prec ) = 0.56437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9310
 11.0550  8.2618  4.9066  4.9066  2.8305  2.8305  3.4706  3.4706  1.2218  1.2218
  2.7495  2.5634  2.5157  2.5157  2.1163  2.1163  1.7094  1.7094  1.6010  0.0086
  0.0086  0.1168  0.1168  0.3355  0.3355  0.3801  0.3801  1.2146  1.2146  1.2546
  1.2546  0.8918  0.8918  0.8327  0.8327  0.5217  1.2027  0.7053  1.0632  0.9177
  0.9177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67618973
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.39840491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94525490
  PAW double counting   =      7167.70526598    -7184.11137182
  entropy T*S    EENTRO =        -0.00693144
  eigenvalues    EBANDS =     -1035.47893812
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33103760 eV

  energy without entropy =     -155.32410616  energy(sigma->0) =     -155.32757188


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      0.8313: real time      0.8360
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     14.4893: real time     14.5967
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1533: real time      1.1606
    MIXING:  cpu time      0.1029: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     16.5826: real time     16.7026

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2376479E-02  (-0.1114135E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2725325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913687     -2.047018 electrons x Angstroem
 Tr[quadrupol]      -967.620741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254697 eV
 added-field ion interaction         17.244514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40254E-01    rms(broyden)= 0.40254E-01
  rms(prec ) = 0.48968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9579
 12.6764  5.6499  5.6499  4.6256  4.6256  3.7058  3.7058  3.4421  1.2247  1.2247
  2.8030  2.6311  2.6311  2.5726  2.2054  2.2054  1.6419  1.6419  1.2354  1.2354
  0.0088  0.0088  0.1286  0.1286  0.1874  0.1874  0.4654  0.4654  0.8398  0.8398
  1.2593  1.2593  0.5701  0.5701  0.9832  0.9832  0.7415  1.1050  1.1050  0.9917
  0.9917  1.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67816334
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.44437840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94532728
  PAW double counting   =      7167.60625666    -7184.01226129
  entropy T*S    EENTRO =        -0.00705066
  eigenvalues    EBANDS =     -1035.43261612
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32866112 eV

  energy without entropy =     -155.32161046  energy(sigma->0) =     -155.32513579


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      0.8326: real time      0.8372
    SETDIJ:  cpu time      0.0109: real time      0.0111
     EDDAV:  cpu time     15.6070: real time     15.7355
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1498: real time      1.1575
    MIXING:  cpu time      0.1080: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time     17.7087: real time     17.8507

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3942887E-02  (-0.4580796E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2724281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917001     -2.054443 electrons x Angstroem
 Tr[quadrupol]      -967.638413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256548 eV
 added-field ion interaction         17.307062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43141E-01    rms(broyden)= 0.43141E-01
  rms(prec ) = 0.52368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9934
 11.4271  7.2877  7.2877  4.4474  4.4474  4.0342  3.1126  3.1126  2.9626  2.9626
  1.3239  1.3239  2.4741  2.4741  2.2602  2.1171  2.1171  1.6994  1.6994  0.0126
  0.0126  0.0787  0.0787  1.1795  1.1795  0.9368  0.9368  0.1844  0.2239  0.3341
  0.5202  0.5202  0.7771  0.7771  0.5687  1.2316  1.2316  0.8220  1.1041  1.1041
  1.1269  1.1269  1.0789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.73885970
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.29502662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94835561
  PAW double counting   =      7167.09218660    -7183.49774058
  entropy T*S    EENTRO =        -0.00717482
  eigenvalues    EBANDS =     -1034.64207620
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32471823 eV

  energy without entropy =     -155.31754341  energy(sigma->0) =     -155.32113082


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      0.8348: real time      0.8389
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.8756: real time     15.9973
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.1575: real time      1.1650
    MIXING:  cpu time      0.1106: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time     17.9825: real time     18.1167

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1832769E-02  (-0.1618333E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2714671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919591     -2.060245 electrons x Angstroem
 Tr[quadrupol]      -967.658712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257999 eV
 added-field ion interaction         17.355944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48410E-01    rms(broyden)= 0.48410E-01
  rms(prec ) = 0.58713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9962
 10.9978  7.3531  7.3531  4.4326  4.4326  3.9934  3.2702  3.2702  3.4299  3.1085
  1.2646  1.2646  2.5581  2.5581  2.3006  2.1897  2.1897  1.7654  1.7654  1.4599
  1.4599  0.0063  0.0063  0.0879  0.0879  0.1799  0.1799  0.9292  0.9292  0.7757
  0.7757  0.4185  0.4185  0.5469  0.5469  1.2377  1.2377  0.5966  1.1974  1.1974
  0.8023  1.1203  1.1203  1.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.78629038
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.98535435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95095954
  PAW double counting   =      7166.99270687    -7183.39801639
  entropy T*S    EENTRO =        -0.00706090
  eigenvalues    EBANDS =     -1034.00030869
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32288546 eV

  energy without entropy =     -155.31582457  energy(sigma->0) =     -155.31935501


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8375
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     14.3581: real time     14.4691
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1546: real time      1.1619
    MIXING:  cpu time      0.1054: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time     16.4606: real time     16.5846

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2868132E-03  (-0.2162744E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2721174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918523     -2.057853 electrons x Angstroem
 Tr[quadrupol]      -967.628598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257401 eV
 added-field ion interaction         17.335790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45669E-01    rms(broyden)= 0.45669E-01
  rms(prec ) = 0.55378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8844
  8.1693  4.8483  4.8483  4.9766  4.9766  3.9049  3.9049  3.6050  1.6513  1.6513
  2.6929  2.6929  2.3966  2.3966  2.3911  2.0296  1.9722  1.3632  1.3632  1.5352
  1.2649  1.2649  1.2056  1.2056  0.8812  0.8812  0.0333  0.0126  0.0126  0.0943
  0.1757  0.1757  0.4134  0.4134  0.8384  0.8384  0.8665  0.6689  0.3157  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.76673571
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.79003516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95062479
  PAW double counting   =      7167.00699051    -7183.41233450
  entropy T*S    EENTRO =        -0.00707632
  eigenvalues    EBANDS =     -1034.17597539
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32317228 eV

  energy without entropy =     -155.31609596  energy(sigma->0) =     -155.31963412


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8371
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     14.0691: real time     14.1805
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1545: real time      1.1626
    MIXING:  cpu time      0.0998: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     16.1645: real time     16.2896

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.2192526E-03  (-0.3375454E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2713986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920089     -2.061361 electrons x Angstroem
 Tr[quadrupol]      -967.701284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258279 eV
 added-field ion interaction         17.365341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48454E-01    rms(broyden)= 0.48454E-01
  rms(prec ) = 0.58790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9630
  7.9013  7.9013  7.2440  4.6700  4.6700  3.8333  3.8333  3.2962  2.8340  2.8340
  2.5432  2.5432  2.3771  0.9728  0.9728  2.1678  1.9414  1.9414  1.3554  1.3554
  1.5685  1.0340  1.0340  1.1865  1.1865  1.1365  1.1365  0.7401  0.7401  0.3869
  0.3869  0.0616  0.0616  0.0010  0.1536  0.1536  0.0910  0.3585  0.3585  0.7237
  0.7961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79540792
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.05683668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94994056
  PAW double counting   =      7166.87072282    -7183.27596437
  entropy T*S    EENTRO =        -0.00707934
  eigenvalues    EBANDS =     -1033.93704202
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32295302 eV

  energy without entropy =     -155.31587369  energy(sigma->0) =     -155.31941335


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      0.8319: real time      0.8371
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     13.1419: real time     13.2430
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1569
    MIXING:  cpu time      0.1046: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     15.2370: real time     15.3507

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2930669E-03  (-0.5477836E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2713746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920144     -2.061485 electrons x Angstroem
 Tr[quadrupol]      -967.689989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258310 eV
 added-field ion interaction         17.366389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48703E-01    rms(broyden)= 0.48703E-01
  rms(prec ) = 0.59089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9334
  7.9104  7.9104  6.9733  4.4427  4.4427  3.5634  3.5634  3.7125  1.5202  1.5202
  2.7664  2.7664  2.5338  2.5338  2.3397  2.1777  1.9172  1.9172  1.3744  1.3744
  1.5671  0.1781  0.0029  0.0215  0.1578  0.1578  0.1012  0.4294  0.4294  1.3345
  0.9692  0.9692  0.7604  0.7604  1.0901  1.0901  1.0622  0.2394  0.5264  0.5264
  0.7851  0.7851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79642517
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.05539905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95022726
  PAW double counting   =      7166.89549588    -7183.30077585
  entropy T*S    EENTRO =        -0.00708373
  eigenvalues    EBANDS =     -1033.94003386
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32324609 eV

  energy without entropy =     -155.31616236  energy(sigma->0) =     -155.31970422


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      0.8334: real time      0.8382
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     13.2651: real time     13.3742
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1533: real time      1.1604
    MIXING:  cpu time      0.1065: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time     15.3693: real time     15.4910

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1017943E-03  (-0.1326253E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2713572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920011     -2.061187 electrons x Angstroem
 Tr[quadrupol]      -967.679343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258235 eV
 added-field ion interaction         17.363876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48835E-01    rms(broyden)= 0.48835E-01
  rms(prec ) = 0.59247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8905
  7.4069  7.4069  6.8709  4.4791  4.4791  4.0004  3.4676  3.4676  1.7341  1.7341
  2.7045  2.7045  2.5655  2.5655  2.3367  2.1716  1.9324  1.9324  1.3942  1.3942
  1.5423  0.1657  0.7021  0.7021  0.0003  0.0160  0.1869  0.1869  0.0979  0.4292
  0.4292  1.3356  1.0505  1.0505  1.0709  1.0709  0.2361  1.0342  0.4065  0.6130
  0.6130  0.8021  0.8021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.79398680
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.03799785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95037187
  PAW double counting   =      7166.89436482    -7183.29965802
  entropy T*S    EENTRO =        -0.00708404
  eigenvalues    EBANDS =     -1033.95522954
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32334788 eV

  energy without entropy =     -155.31626384  energy(sigma->0) =     -155.31980586


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8372
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     13.2764: real time     13.3846
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1516: real time      1.1583
    MIXING:  cpu time      0.1124: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time     15.3811: real time     15.5015

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.2965805E-03  (-0.5701122E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920538     -2.062366 electrons x Angstroem
 Tr[quadrupol]      -967.701763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258531 eV
 added-field ion interaction         17.373810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48952E-01    rms(broyden)= 0.48952E-01
  rms(prec ) = 0.59403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7863
  6.7772  5.4814  5.4814  2.6970  4.4725  4.4725  3.8803  3.5066  3.5066  2.7613
  2.7613  2.3925  2.3925  0.6958  0.6958  2.3269  2.2340  1.9925  1.9925  1.4224
  1.4224  0.3206  1.6326  0.8058  0.8058  1.3328  0.0138  0.0138  0.1036  0.1036
  0.1072  0.4450  0.4450  1.0643  1.0643  1.0516  1.0516  1.0116  0.8137  0.8137
  0.4822  0.4822  0.6340  0.6340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.80362547
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41537.14730696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95049011
  PAW double counting   =      7166.89376822    -7183.29905779
  entropy T*S    EENTRO =        -0.00707726
  eigenvalues    EBANDS =     -1033.85539117
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32305130 eV

  energy without entropy =     -155.31597404  energy(sigma->0) =     -155.31951267


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      0.8316: real time      0.8365
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     14.8776: real time     14.9972
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1517: real time      1.1604
    MIXING:  cpu time      0.1011: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     16.9712: real time     17.1052

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7860951E-03  (-0.5189598E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918596     -2.058017 electrons x Angstroem
 Tr[quadrupol]      -967.630341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257442 eV
 added-field ion interaction         17.337175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46932E-01    rms(broyden)= 0.46932E-01
  rms(prec ) = 0.56896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9762
  8.0567  8.0567  6.6399  5.5946  3.0837  3.7131  3.7131  3.2126  3.2126  2.9968
  2.4751  2.4751  2.1475  2.1475  2.0451  2.0451  0.8101  0.8101  1.5508  1.5508
  1.2812  1.2812  0.2428  1.2097  1.0372  1.0372  0.6069  0.6069  0.0013  0.0283
  0.1412  0.1412  0.3106  0.3106  1.0275  0.7769  0.7769  0.7258  0.7258  0.4417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.76807948
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.69535383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95001458
  PAW double counting   =      7166.94967702    -7183.35503461
  entropy T*S    EENTRO =        -0.00710219
  eigenvalues    EBANDS =     -1034.27201593
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32383740 eV

  energy without entropy =     -155.31673521  energy(sigma->0) =     -155.32028630


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      0.8365: real time      0.8422
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     15.8650: real time     15.9872
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1506: real time      1.1580
    MIXING:  cpu time      0.1008: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     17.9581: real time     18.0940

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2877516E-02  (-0.1918172E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2705191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916098     -2.052419 electrons x Angstroem
 Tr[quadrupol]      -967.615367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256043 eV
 added-field ion interaction         17.290015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53294E-01    rms(broyden)= 0.53294E-01
  rms(prec ) = 0.64548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9876
 15.0782  5.8313  5.8313  3.1352  3.1352  3.5784  3.5784  3.2660  3.1286  3.1286
  0.9756  0.9756  2.4148  2.4148  2.0553  2.0553  2.1433  2.1433  1.4828  1.4828
  1.1939  1.1939  1.3158  1.3158  1.0771  1.0771  0.1332  0.0042  0.0255  0.1180
  0.1180  0.2852  0.2852  0.4918  0.4918  1.0029  1.0029  0.4173  0.7062  0.7062
  0.6955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.72231820
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.52257032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94993218
  PAW double counting   =      7166.96938197    -7183.37477706
  entropy T*S    EENTRO =        -0.00710854
  eigenvalues    EBANDS =     -1034.40178944
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32671491 eV

  energy without entropy =     -155.31960638  energy(sigma->0) =     -155.32316065


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      0.8321: real time      0.8367
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     15.6837: real time     15.8190
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1535: real time      1.1604
    MIXING:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time     17.7795: real time     17.9270

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1036417E-02  (-0.1416905E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913676     -2.046993 electrons x Angstroem
 Tr[quadrupol]      -967.554104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254691 eV
 added-field ion interaction         17.244303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50574E-01    rms(broyden)= 0.50574E-01
  rms(prec ) = 0.61209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0203
 18.5848  5.9368  5.9368  2.4642  2.4642  3.4906  3.4906  3.3003  2.9374  2.9374
  1.3123  1.3123  2.5900  2.3900  2.3900  2.1661  2.0461  2.0461  1.5140  1.4245
  1.4245  1.3128  1.1529  1.1529  0.6801  0.6801  0.9651  0.9651  0.1442  0.3595
  0.3595  0.0027  0.0315  0.0995  0.0995  0.5917  0.5917  0.8924  0.8924  0.3573
  0.6322  0.7299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67795820
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.15291689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95093315
  PAW double counting   =      7167.05871869    -7183.46423058
  entropy T*S    EENTRO =        -0.00713718
  eigenvalues    EBANDS =     -1034.72897480
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32775133 eV

  energy without entropy =     -155.32061415  energy(sigma->0) =     -155.32418274


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      0.8275: real time      0.8381
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     15.9740: real time     16.1025
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.1491: real time      1.1563
    MIXING:  cpu time      0.1091: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time     18.0663: real time     18.2134

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1604746E-03  (-0.1570349E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913581     -2.046781 electrons x Angstroem
 Tr[quadrupol]      -967.557737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254638 eV
 added-field ion interaction         17.242519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50321E-01    rms(broyden)= 0.50321E-01
  rms(prec ) = 0.60906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0107
 18.3005  5.9640  5.9640  2.6655  2.6655  3.5129  3.5129  3.2997  2.9504  2.9504
  1.3297  1.3297  2.4203  2.4043  2.4043  2.1800  2.0191  2.0191  1.5751  1.4658
  1.4658  1.1561  1.1561  1.3291  1.1728  1.1728  0.8452  0.8452  0.8804  0.8804
  0.7184  0.7184  0.6581  0.6581  0.4953  0.4953  0.0025  0.0444  0.0444  0.1445
  0.1445  0.0963  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67622693
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41536.20814552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95159501
  PAW double counting   =      7167.08684308    -7183.49238950
  entropy T*S    EENTRO =        -0.00713934
  eigenvalues    EBANDS =     -1034.67280054
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32791181 eV

  energy without entropy =     -155.32077247  energy(sigma->0) =     -155.32434214


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      0.8332: real time      0.8381
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     14.1958: real time     14.3155
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1523: real time      1.1597
    MIXING:  cpu time      0.1121: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time     16.3031: real time     16.4359

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.4821251E-03  (-0.3099081E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2711324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913423     -2.046427 electrons x Angstroem
 Tr[quadrupol]      -967.519584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254550 eV
 added-field ion interaction         17.239534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50777E-01    rms(broyden)= 0.50777E-01
  rms(prec ) = 0.61442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0039
 17.6878  6.4852  5.6486  2.5811  2.5811  3.5778  3.5778  3.3055  2.8260  2.8260
  1.1187  1.1187  2.3636  2.3636  2.5810  2.3310  2.3310  2.1168  1.7209  1.7209
  1.1201  1.1201  1.5967  1.4160  1.4160  1.3790  1.0865  1.0865  0.9177  0.9177
  0.7284  0.7284  0.0252  0.0252  0.0126  0.1085  0.1085  0.5646  0.5646  0.7181
  0.6273  0.3435  0.3435  0.3531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67333054
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41535.83786118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95001442
  PAW double counting   =      7167.00438201    -7183.40982475
  entropy T*S    EENTRO =        -0.00713464
  eigenvalues    EBANDS =     -1035.03823416
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32742968 eV

  energy without entropy =     -155.32029505  energy(sigma->0) =     -155.32386236


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      0.8360: real time      0.8403
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     15.8428: real time     15.9698
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1496: real time      1.1566
    MIXING:  cpu time      0.1058: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     17.9488: real time     18.0882

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2468924E-03  (-0.7853688E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2714407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912828     -2.045093 electrons x Angstroem
 Tr[quadrupol]      -967.368772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254218 eV
 added-field ion interaction         17.228295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48486E-01    rms(broyden)= 0.48486E-01
  rms(prec ) = 0.58680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2698
 26.0433  5.6042  5.6042  2.9545  2.9545  3.5491  3.5491  3.4166  2.5905  2.5905
  2.7134  2.6291  2.3124  2.3124  1.7139  1.7139  1.8640  1.6244  1.6244  1.4421
  1.4421  0.8345  0.8345  1.2444  0.9499  0.9499  0.8292  0.8292  0.7117  0.7117
  0.5994  0.5994  0.0012  0.0234  0.0234  0.1592  0.1592  0.4408  0.3221  0.3221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.66242313
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.70316831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94600661
  PAW double counting   =      7166.91236958    -7183.31760924
  entropy T*S    EENTRO =        -0.00714908
  eigenvalues    EBANDS =     -1036.15844734
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32767657 eV

  energy without entropy =     -155.32052749  energy(sigma->0) =     -155.32410203


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      0.8815: real time      0.8887
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     15.5726: real time     15.6886
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1534: real time      1.1606
    MIXING:  cpu time      0.0988: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     17.7195: real time     17.8508

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.9244464E-03  (-0.8263721E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2705857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912415     -2.044168 electrons x Angstroem
 Tr[quadrupol]      -967.412453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253989 eV
 added-field ion interaction         17.220505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52654E-01    rms(broyden)= 0.52654E-01
  rms(prec ) = 0.63676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2735
 26.7227  5.7251  5.7251  2.7412  2.7412  3.5257  3.5257  3.4160  2.9874  2.5088
  2.5088  1.9064  1.9064  2.4385  2.3334  2.3334  1.0516  1.0516  1.9939  1.5672
  1.5672  1.5775  1.2038  1.2038  1.2175  0.9866  0.9866  0.0028  0.0234  0.0234
  0.1328  0.1328  0.7371  0.7371  0.2645  0.8612  0.7813  0.4536  0.4536  0.5785
  0.5785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.65486253
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.67410248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94398262
  PAW double counting   =      7166.66934172    -7183.07424473
  entropy T*S    EENTRO =        -0.00711895
  eigenvalues    EBANDS =     -1036.17737091
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32675213 eV

  energy without entropy =     -155.31963318  energy(sigma->0) =     -155.32319265


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8398
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     14.3626: real time     14.4707
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1535: real time      1.1602
    MIXING:  cpu time      0.1053: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     16.4644: real time     16.5843

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.8662536E-03  (-0.4199226E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2710551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911245     -2.041548 electrons x Angstroem
 Tr[quadrupol]      -967.459927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253338 eV
 added-field ion interaction         17.198431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50282E-01    rms(broyden)= 0.50282E-01
  rms(prec ) = 0.60854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2575
 27.4330  5.7657  5.7657  2.3248  2.3248  3.5174  3.5174  3.2028  3.2028  2.8133
  2.8133  1.8589  1.8589  2.5557  1.0120  1.0120  2.0855  2.0855  1.9202  1.9202
  1.9878  1.6587  1.2896  1.2896  1.2148  0.9642  0.9642  0.0108  0.0108  0.0020
  0.1502  0.1502  0.7580  0.7580  0.8458  0.8458  0.2775  0.5481  0.5481  0.4126
  0.4126  0.7262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.63343953
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.73919846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94413055
  PAW double counting   =      7166.62352293    -7183.02847794
  entropy T*S    EENTRO =        -0.00712810
  eigenvalues    EBANDS =     -1036.09180498
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32761838 eV

  energy without entropy =     -155.32049028  energy(sigma->0) =     -155.32405433


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      0.8382: real time      0.8427
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     12.7240: real time     12.8211
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1534: real time      1.1607
    MIXING:  cpu time      0.1057: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     14.8269: real time     14.9362

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3062914E-03  (-0.4628380E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2710340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912137     -2.043544 electrons x Angstroem
 Tr[quadrupol]      -967.449557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253834 eV
 added-field ion interaction         17.215253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50362E-01    rms(broyden)= 0.50362E-01
  rms(prec ) = 0.60943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2236
 27.3502  5.6643  5.6643  2.1899  2.1899  3.5123  3.5123  3.2997  2.9916  2.9916
  2.8932  2.5541  1.7729  1.7729  2.2223  2.2223  2.0348  1.9568  1.9568  0.6018
  0.6018  1.2219  1.2219  1.6907  1.4705  1.4705  1.2233  0.0462  0.0009  0.0161
  0.1616  0.1616  0.8703  0.8703  0.8178  0.8178  0.6595  0.6595  0.4167  0.4167
  0.3160  0.6440  0.4860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.64976530
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.77864146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94395238
  PAW double counting   =      7166.62216981    -7183.02710330
  entropy T*S    EENTRO =        -0.00713322
  eigenvalues    EBANDS =     -1036.06821967
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32731209 eV

  energy without entropy =     -155.32017887  energy(sigma->0) =     -155.32374548


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      0.8347: real time      0.8398
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     13.4112: real time     13.5129
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1501: real time      1.1573
    MIXING:  cpu time      0.1126: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time     15.5158: real time     15.6304

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4301966E-03  (-0.2788148E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2722505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913649     -2.046934 electrons x Angstroem
 Tr[quadrupol]      -967.362397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254676 eV
 added-field ion interaction         17.243807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44515E-01    rms(broyden)= 0.44515E-01
  rms(prec ) = 0.53877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2657
 27.4129  5.9245  5.9245  4.5818  4.5818  2.1347  2.1347  2.9318  2.9318  3.1413
  2.8735  1.8347  1.8347  2.3023  2.3023  2.4428  2.4428  0.8484  0.8484  1.9661
  1.7237  1.7237  1.1394  1.1394  1.2973  1.2973  1.3713  1.2837  0.0008  0.0237
  0.0237  0.1532  0.1532  0.9423  0.9423  0.7348  0.7348  0.3192  0.4291  0.4291
  0.6907  0.6907  0.5996  0.4530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67747660
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.35156683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94214011
  PAW double counting   =      7166.53177542    -7182.93669785
  entropy T*S    EENTRO =        -0.00715255
  eigenvalues    EBANDS =     -1036.52161527
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32774229 eV

  energy without entropy =     -155.32058974  energy(sigma->0) =     -155.32416601


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      0.8280: real time      0.8327
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     14.8744: real time     14.9912
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1561: real time      1.1633
    MIXING:  cpu time      0.1011: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time     16.9664: real time     17.0956

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.6569430E-03  (-0.8089354E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2739022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.914826     -2.049569 electrons x Angstroem
 Tr[quadrupol]      -967.288930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255333 eV
 added-field ion interaction         17.266009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36940E-01    rms(broyden)= 0.36940E-01
  rms(prec ) = 0.44715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2537
 20.8130  6.9172  4.8588  4.8588  4.9815  3.8708  3.8708  3.0755  2.8839  2.8839
  2.5305  2.1462  2.1462  2.1014  2.1014  1.4877  1.4877  1.4917  1.4917  1.6961
  1.5913  1.1208  1.1208  1.1525  0.8503  0.8503  0.9924  0.3831  0.3831  0.0047
  0.0159  0.0308  0.1615  0.2078  0.6895  0.6895  0.4645  0.4645  0.6767  0.6023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.69902261
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.99067181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94162611
  PAW double counting   =      7166.51078504    -7182.91573329
  entropy T*S    EENTRO =        -0.00712714
  eigenvalues    EBANDS =     -1036.90419884
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32839923 eV

  energy without entropy =     -155.32127209  energy(sigma->0) =     -155.32483566


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8372
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     14.4844: real time     14.6185
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1468: real time      1.1567
    MIXING:  cpu time      0.0990: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time     16.5728: real time     16.7237

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4228346E-03  (-0.1484328E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2718354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913688     -2.047020 electrons x Angstroem
 Tr[quadrupol]      -967.396753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254698 eV
 added-field ion interaction         17.244535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45972E-01    rms(broyden)= 0.45972E-01
  rms(prec ) = 0.55663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3150
 20.3686  7.0222  7.0222  7.2167  4.3092  4.3092  3.6787  3.0721  2.8622  2.8622
  2.5405  2.5405  2.2103  2.2103  2.0878  1.3758  1.3758  1.6884  1.5838  1.3484
  1.3484  1.1644  1.1644  1.2702  1.2702  0.7620  0.7620  0.0058  0.0100  0.0265
  0.3207  0.3207  0.1854  0.1854  0.8452  0.8452  0.6308  0.6308  0.4153  0.4153
  0.6495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67818343
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.62717901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94103223
  PAW double counting   =      7166.57982205    -7182.98481578
  entropy T*S    EENTRO =        -0.00714336
  eigenvalues    EBANDS =     -1036.24577403
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32797640 eV

  energy without entropy =     -155.32083303  energy(sigma->0) =     -155.32440471


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      0.8293: real time      0.8337
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     14.8739: real time     14.9857
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1512: real time      1.1587
    MIXING:  cpu time      0.1016: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     16.9682: real time     17.0926

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.9596810E-02  (-0.2504748E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2730910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902493     -2.021940 electrons x Angstroem
 Tr[quadrupol]      -966.957246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248495 eV
 added-field ion interaction         17.033248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39712E-01    rms(broyden)= 0.39712E-01
  rms(prec ) = 0.48167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2880
 20.6252  6.8911  6.8911  7.2397  4.5931  4.5931  3.6948  3.1331  2.9802  2.9802
  2.4397  2.4397  2.3641  2.3641  1.2410  1.2410  1.8541  1.7242  1.3242  1.3242
  1.5645  1.2681  1.2681  1.2849  1.2849  0.7920  0.7920  0.2631  0.2631  0.0084
  0.0062  0.0747  0.0747  0.8390  0.8390  0.3618  0.3618  0.4420  0.4420  0.6640
  0.6324  0.6324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47309975
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.59928553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94199890
  PAW double counting   =      7166.87379206    -7183.27907796
  entropy T*S    EENTRO =        -0.00660200
  eigenvalues    EBANDS =     -1039.07939652
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33757320 eV

  energy without entropy =     -155.33097120  energy(sigma->0) =     -155.33427220


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8344
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     15.7346: real time     15.8547
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1521: real time      1.1597
    MIXING:  cpu time      0.1101: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time     17.8373: real time     17.9704

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2877453E-04  (-0.1060240E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2726792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902963     -2.022993 electrons x Angstroem
 Tr[quadrupol]      -966.963883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248754 eV
 added-field ion interaction         17.042120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41525E-01    rms(broyden)= 0.41525E-01
  rms(prec ) = 0.50334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2371
 20.9314  7.2124  6.7102  6.7102  4.5876  4.5876  3.4407  3.4407  2.7291  2.7291
  2.6171  2.6171  2.3555  2.2310  2.2310  1.4216  1.4216  1.7246  0.9743  0.9743
  1.5374  1.1876  1.1876  1.2656  1.2656  0.5219  0.5219  0.7463  0.7463  0.1342
  0.8307  0.8307  0.0120  0.0057  0.0693  0.0693  0.7408  0.6256  0.6256  0.4459
  0.4459  0.3658  0.3658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48171230
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.67523735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94185543
  PAW double counting   =      7166.82549663    -7183.23074075
  entropy T*S    EENTRO =        -0.00664404
  eigenvalues    EBANDS =     -1039.01194227
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33760198 eV

  energy without entropy =     -155.33095794  energy(sigma->0) =     -155.33427996


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      0.8306: real time      0.8349
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     15.0200: real time     15.1375
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1562: real time      1.1634
    MIXING:  cpu time      0.1104: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time     17.1283: real time     17.2581

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5666102E-03  (-0.4333772E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2715292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903691     -2.024623 electrons x Angstroem
 Tr[quadrupol]      -967.006860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249155 eV
 added-field ion interaction         17.055855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47065E-01    rms(broyden)= 0.47065E-01
  rms(prec ) = 0.57015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1732
 19.9809  7.3933  6.0429  6.0429  5.3734  4.5152  3.4270  3.4270  2.6437  2.6437
  2.6891  2.6891  2.3118  2.1770  2.1770  0.6388  1.5283  1.5283  1.0519  1.0519
  1.7444  1.5027  1.5027  1.1906  1.1906  1.1918  0.7825  0.7825  0.2808  0.2808
  0.8546  0.8546  0.0298  0.0298  0.0040  0.1344  0.1344  0.6745  0.6745  0.5473
  0.5473  0.4199  0.4199  0.5150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49504653
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.88521808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94131858
  PAW double counting   =      7166.85902663    -7183.26431710
  entropy T*S    EENTRO =        -0.00669783
  eigenvalues    EBANDS =     -1038.81522539
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33816859 eV

  energy without entropy =     -155.33147076  energy(sigma->0) =     -155.33481967


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      0.8322: real time      0.8371
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     14.6480: real time     14.7596
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1516: real time      1.1589
    MIXING:  cpu time      0.1036: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     16.7441: real time     16.8685

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.7862414E-03  (-0.7886297E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2705851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904872     -2.027269 electrons x Angstroem
 Tr[quadrupol]      -967.062630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249806 eV
 added-field ion interaction         17.078144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52271E-01    rms(broyden)= 0.52271E-01
  rms(prec ) = 0.63276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0751
 18.3604  6.7410  5.0834  5.0834  3.8838  2.0239  2.0239  3.2453  3.2453  2.7746
  2.7746  2.3061  2.3061  2.4488  2.2853  0.5064  0.5064  1.5127  1.5127  1.5268
  1.3733  1.3733  1.0238  1.0238  1.1093  0.9500  0.9500  0.6211  0.6211  0.7288
  0.7288  0.0181  0.0026  0.0197  0.5382  0.5382  0.1401  0.2492  0.4220  0.4220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51668390
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.49226266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94265498
  PAW double counting   =      7166.74798110    -7183.15310552
  entropy T*S    EENTRO =        -0.00679561
  eigenvalues    EBANDS =     -1038.23043662
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33738235 eV

  energy without entropy =     -155.33058674  energy(sigma->0) =     -155.33398454


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      0.8372: real time      0.8419
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     15.2878: real time     15.4056
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1565: real time      1.1640
    MIXING:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     17.3841: real time     17.5146

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3902012E-02  (-0.5842146E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2705986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908953     -2.036413 electrons x Angstroem
 Tr[quadrupol]      -967.197439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252065 eV
 added-field ion interaction         17.155176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51138E-01    rms(broyden)= 0.51138E-01
  rms(prec ) = 0.61966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1891
 24.6836  6.3499  5.3810  5.3810  3.8359  3.4533  3.4533  1.7633  1.7633  2.7417
  2.7417  2.3632  2.3632  2.3754  2.2744  0.5580  0.5580  1.5438  1.5106  1.5106
  1.3852  1.3852  1.0203  1.0203  1.1302  0.9349  0.9349  0.5973  0.5973  0.7010
  0.7010  0.5761  0.5761  0.0338  0.0040  0.0001  0.1915  0.1915  0.2360  0.4653
  0.4653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59145719
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.21727385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93959989
  PAW double counting   =      7166.67629566    -7183.08124912
  entropy T*S    EENTRO =        -0.00687783
  eigenvalues    EBANDS =     -1037.57333036
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33348034 eV

  energy without entropy =     -155.32660250  energy(sigma->0) =     -155.33004142


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      0.8393: real time      0.8439
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     14.0783: real time     14.1963
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1590
    MIXING:  cpu time      0.1052: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     16.1792: real time     16.3100

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4402450E-02  (-0.2969382E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2701469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905363     -2.028368 electrons x Angstroem
 Tr[quadrupol]      -967.031765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250077 eV
 added-field ion interaction         17.087404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53828E-01    rms(broyden)= 0.53828E-01
  rms(prec ) = 0.65198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1605
 24.9878  6.2773  5.1816  5.1816  3.8362  3.5165  3.5165  1.4162  1.4162  2.7162
  2.7162  2.1480  2.1480  2.3344  2.3344  1.3173  1.3173  1.6008  1.6008  1.5165
  1.4040  1.4040  0.4564  0.4564  1.1024  1.1024  1.1251  0.6592  0.6592  0.0708
  0.0020  0.0263  0.7178  0.7178  0.1254  0.2727  0.5332  0.5332  0.3408  0.7067
  0.7067  0.5381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52567303
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.06316613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93989338
  PAW double counting   =      7166.75284017    -7183.15784613
  entropy T*S    EENTRO =        -0.00677107
  eigenvalues    EBANDS =     -1038.66640411
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33788279 eV

  energy without entropy =     -155.33111172  energy(sigma->0) =     -155.33449725


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      0.8388: real time      0.8432
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time     13.5181: real time     13.6301
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1591: real time      1.1676
    MIXING:  cpu time      0.1062: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time     15.6330: real time     15.7585

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.8907030E-03  (-0.2111979E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2701917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905735     -2.029202 electrons x Angstroem
 Tr[quadrupol]      -967.062887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250283 eV
 added-field ion interaction         17.094431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53754E-01    rms(broyden)= 0.53754E-01
  rms(prec ) = 0.65089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1304
 25.3235  6.2745  5.2609  5.2609  3.8297  3.5260  3.5260  1.3962  1.3962  2.7294
  2.7294  2.3944  2.1765  2.1765  2.2237  1.4010  1.4010  1.6506  1.6506  1.5726
  1.3604  1.3604  1.1069  1.1069  0.3173  0.3173  0.6760  0.6760  0.1445  1.0398
  0.7289  0.7289  0.8596  0.5584  0.5584  0.6699  0.0031  0.0395  0.5254  0.1250
  0.2095  0.2541  0.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.53249367
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.26814645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93987391
  PAW double counting   =      7166.71069607    -7183.11566210
  entropy T*S    EENTRO =        -0.00679265
  eigenvalues    EBANDS =     -1038.46735261
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33699208 eV

  energy without entropy =     -155.33019943  energy(sigma->0) =     -155.33359576


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      0.8354: real time      0.8402
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     12.0716: real time     12.1621
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1525: real time      1.1594
    MIXING:  cpu time      0.1119: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time     14.1800: real time     14.2833

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2032574E-03  (-0.1769044E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2703203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905594     -2.028887 electrons x Angstroem
 Tr[quadrupol]      -967.068798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250205 eV
 added-field ion interaction         17.091774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53217E-01    rms(broyden)= 0.53217E-01
  rms(prec ) = 0.64437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0977
 24.4881  6.7494  5.0347  5.0347  3.8434  3.3505  3.3505  3.4133  1.4149  2.6519
  2.6519  2.3363  1.1370  1.1370  2.0140  2.0140  1.6461  1.6461  1.6355  1.4048
  1.4048  1.0977  1.0977  0.7696  0.7696  1.1441  1.1441  1.0347  0.4125  0.4125
  0.0024  0.0532  0.0532  0.7338  0.7338  0.8400  0.5973  0.5973  0.1358  0.2576
  0.3211  0.5426  0.5426  0.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52991486
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.27778319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94000937
  PAW double counting   =      7166.70973950    -7183.11471458
  entropy T*S    EENTRO =        -0.00679815
  eigenvalues    EBANDS =     -1038.45505472
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33678883 eV

  energy without entropy =     -155.32999068  energy(sigma->0) =     -155.33338975


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      0.8379: real time      0.8422
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     14.3383: real time     14.4479
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1601: real time      1.1676
    MIXING:  cpu time      0.1014: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time     16.4457: real time     16.5678

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1381990E-03  (-0.2449725E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2712697 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904604     -2.026668 electrons x Angstroem
 Tr[quadrupol]      -967.035736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249659 eV
 added-field ion interaction         17.073086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48636E-01    rms(broyden)= 0.48636E-01
  rms(prec ) = 0.58921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2016
 26.0248  6.9661  4.8460  3.6063  3.6063  1.9651  3.4371  2.8690  2.8690  2.8840
  2.4871  2.4871  2.2713  1.2398  1.2398  1.5617  1.5617  1.6962  0.5965  0.5965
  1.2177  1.2177  1.3170  1.3170  0.0174  0.0174  0.1296  0.1296  0.7318  0.7318
  0.8727  0.8727  0.5846  0.5846  0.9884  0.8344  0.2416  0.5833  0.3801  0.4811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51177348
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.88126984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93947273
  PAW double counting   =      7166.67888813    -7183.08387852
  entropy T*S    EENTRO =        -0.00677408
  eigenvalues    EBANDS =     -1038.83276061
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33665063 eV

  energy without entropy =     -155.32987655  energy(sigma->0) =     -155.33326359


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      0.8350: real time      0.8399
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     14.7655: real time     14.8758
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1514: real time      1.1584
    MIXING:  cpu time      0.1014: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     16.8630: real time     16.9859

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2159260E-02  (-0.8656867E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2741157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901162     -2.018956 electrons x Angstroem
 Tr[quadrupol]      -967.034190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247762 eV
 added-field ion interaction         17.008118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35210E-01    rms(broyden)= 0.35210E-01
  rms(prec ) = 0.42676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1722
 25.2610  7.3299  4.6804  3.9996  3.9996  3.3667  3.0521  1.2837  1.2837  2.6237
  2.6237  2.5335  2.5335  1.3093  1.3093  2.2312  1.4228  1.4228  1.6602  1.6067
  1.6067  0.1079  0.1665  0.1665  0.0183  0.0183  1.2009  1.2009  1.1497  1.0431
  1.0431  0.2122  0.5961  0.5961  0.3868  0.5458  0.5458  0.7631  0.7631  0.5905
  0.8043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44870213
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.40789025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93744017
  PAW double counting   =      7166.51238052    -7182.91716753
  entropy T*S    EENTRO =        -0.00671108
  eigenvalues    EBANDS =     -1039.23914341
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33449137 eV

  energy without entropy =     -155.32778028  energy(sigma->0) =     -155.33113582


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      0.8331: real time      0.8379
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     15.6777: real time     15.8215
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1515: real time      1.1600
    MIXING:  cpu time      0.1042: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     17.7755: real time     17.9334

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1653115E-02  (-0.8733285E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2768785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899630     -2.015525 electrons x Angstroem
 Tr[quadrupol]      -967.060417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246921 eV
 added-field ion interaction         16.979212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22272E-01    rms(broyden)= 0.22272E-01
  rms(prec ) = 0.27050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1620
 25.6371  7.3548  4.7472  4.0377  4.0377  3.1555  3.1555  2.5956  2.5956  2.7413
  2.4995  2.3036  2.3036  1.0533  1.0533  1.2401  1.2401  0.5399  1.3835  1.3835
  1.6006  1.6006  1.3845  1.3845  0.1561  0.1561  0.0190  0.0190  1.0910  1.0417
  1.0417  0.1852  0.7931  0.7931  0.4030  0.4030  0.6329  0.6329  0.8073  0.3887
  0.6062  0.6062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42063743
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.36541392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93728542
  PAW double counting   =      7166.41676225    -7182.82140116
  entropy T*S    EENTRO =        -0.00660201
  eigenvalues    EBANDS =     -1039.25200433
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33283825 eV

  energy without entropy =     -155.32623624  energy(sigma->0) =     -155.32953725


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      0.8307: real time      0.8361
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time     15.4463: real time     15.5636
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1603
    MIXING:  cpu time      0.1092: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time     17.5481: real time     17.6789

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1750924E-02  (-0.9947568E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2799973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898994     -2.014100 electrons x Angstroem
 Tr[quadrupol]      -967.060001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246572 eV
 added-field ion interaction         16.967208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81904E-02    rms(broyden)= 0.81902E-02
  rms(prec ) = 0.10033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1522
 26.3863  7.0569  4.1049  4.1049  4.6179  3.4462  2.9851  2.9851  1.1696  2.6706
  2.6706  2.4575  2.4575  1.0781  1.0781  2.1564  1.0135  1.0135  1.2745  1.2745
  1.5854  1.5854  1.4362  1.4362  1.1824  1.1824  1.0920  0.1547  0.1547  0.0169
  0.0169  0.8329  0.8329  0.6467  0.6467  0.1729  0.3854  0.3854  0.8163  0.2950
  0.6217  0.6217  0.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40898302
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41531.59466189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93912905
  PAW double counting   =      7166.33535753    -7182.74001322
  entropy T*S    EENTRO =        -0.00633607
  eigenvalues    EBANDS =     -1039.01144382
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33108733 eV

  energy without entropy =     -155.32475125  energy(sigma->0) =     -155.32791929


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      0.8310: real time      0.8357
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time     15.8340: real time     15.9634
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1568: real time      1.1638
    MIXING:  cpu time      0.1109: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time     17.9425: real time     18.0842

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1943704E-02  (-0.2377043E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2832986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899302     -2.014790 electrons x Angstroem
 Tr[quadrupol]      -967.072167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246741 eV
 added-field ion interaction         16.973018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91962E-02    rms(broyden)= 0.91960E-02
  rms(prec ) = 0.10870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1425
 25.9859  7.1101  4.5453  4.5453  4.6167  3.5595  3.0000  3.0000  1.0950  2.6953
  2.6953  1.2244  1.2244  2.3816  2.3816  2.1471  1.0348  1.0348  1.7030  1.7030
  1.2626  1.2626  1.3499  1.3499  0.1279  0.1279  0.0260  0.0167  0.0167  1.2413
  1.0824  1.0824  0.7642  0.7642  0.8547  0.8547  0.4632  0.4632  0.8185  0.5702
  0.5702  0.3866  0.5350  0.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41462348
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.19333052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94310488
  PAW double counting   =      7166.30185786    -7182.70666317
  entropy T*S    EENTRO =        -0.00572281
  eigenvalues    EBANDS =     -1038.42091143
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32914362 eV

  energy without entropy =     -155.32342082  energy(sigma->0) =     -155.32628222


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      0.8357: real time      0.8403
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     16.0092: real time     16.1338
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1516: real time      1.1584
    MIXING:  cpu time      0.1061: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     18.1111: real time     18.2478

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4117669E-03  (-0.1807216E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2854663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898700     -2.013441 electrons x Angstroem
 Tr[quadrupol]      -967.042321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246410 eV
 added-field ion interaction         16.961658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20024E-01    rms(broyden)= 0.20024E-01
  rms(prec ) = 0.23784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0315
 17.6628  6.0892  5.7115  5.7115  3.7692  3.1606  3.1606  1.2650  1.2650  2.1082
  2.1082  2.5897  2.2179  2.2179  2.1205  1.7213  1.7213  1.7381  1.0052  1.0052
  1.4799  1.1892  1.1892  0.0220  0.0220  0.1098  0.1098  0.5342  0.5342  0.7868
  0.7868  0.9805  0.9805  0.9541  0.7865  0.7865  0.2955  0.2955  0.5239  0.5459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.40359421
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.34897277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94666640
  PAW double counting   =      7166.34502589    -7182.75003755
  entropy T*S    EENTRO =        -0.00503226
  eigenvalues    EBANDS =     -1038.25787386
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32873186 eV

  energy without entropy =     -155.32369959  energy(sigma->0) =     -155.32621573


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      0.8374: real time      0.8422
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     14.8846: real time     15.0044
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1624: real time      1.1705
    MIXING:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     16.9876: real time     17.1208

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4803212E-03  (-0.2338753E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2809015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900923     -2.018421 electrons x Angstroem
 Tr[quadrupol]      -967.224856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247631 eV
 added-field ion interaction         17.003608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54459E-02    rms(broyden)= 0.54454E-02
  rms(prec ) = 0.66465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9189
 13.6943  6.1461  5.5052  5.5052  3.5152  3.0481  3.0481  1.4089  1.4089  2.7978
  2.0405  2.0405  2.4476  2.4476  1.9077  1.9077  1.8131  1.8131  1.0344  1.0344
  1.5007  0.8313  0.8313  1.3207  1.3207  0.1086  0.1086  0.0010  0.0545  1.0475
  1.0475  0.8817  0.8817  0.3976  0.3976  0.2566  0.3017  0.9508  0.5268  0.6716
  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.44432381
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.06828287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94557961
  PAW double counting   =      7166.53580687    -7182.94081591
  entropy T*S    EENTRO =        -0.00629303
  eigenvalues    EBANDS =     -1037.57646809
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32825154 eV

  energy without entropy =     -155.32195850  energy(sigma->0) =     -155.32510502


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      0.8389: real time      0.8435
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     14.7737: real time     14.8850
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1529: real time      1.1599
    MIXING:  cpu time      0.1044: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     16.8782: real time     17.0018

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2364793E-03  (-0.3151546E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2809479 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901329     -2.019332 electrons x Angstroem
 Tr[quadrupol]      -967.345085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247854 eV
 added-field ion interaction         17.011279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53348E-02    rms(broyden)= 0.53348E-02
  rms(prec ) = 0.65347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9358
 14.6397  6.4140  5.7527  5.7527  4.2532  3.3655  3.3655  2.0815  2.0815  2.4948
  2.4948  0.5945  0.5945  2.2201  2.0705  2.0705  0.3296  1.2623  1.2623  1.7369
  1.7369  1.6295  0.1151  1.3002  1.3002  0.7369  0.7369  0.0008  0.0530  0.4068
  0.4068  1.0598  1.0598  0.9375  0.9375  0.9492  0.3855  0.3855  0.6954  0.5860
  0.5860  0.4590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45177088
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.60640457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94807476
  PAW double counting   =      7166.59938817    -7183.00456495
  entropy T*S    EENTRO =        -0.00627632
  eigenvalues    EBANDS =     -1037.04790111
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32801506 eV

  energy without entropy =     -155.32173874  energy(sigma->0) =     -155.32487690


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      0.8383: real time      0.8428
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     15.8418: real time     15.9621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1540: real time      1.1626
    MIXING:  cpu time      0.1083: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time     17.9520: real time     18.0866

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.6510449E-03  (-0.2981301E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2813792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902608     -2.022197 electrons x Angstroem
 Tr[quadrupol]      -967.424388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248558 eV
 added-field ion interaction         17.035416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42568E-02    rms(broyden)= 0.42568E-02
  rms(prec ) = 0.52043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9390
 15.0680  6.4896  5.7112  5.7112  4.5226  3.4345  3.4345  2.5215  2.5215  2.5928
  1.9677  1.9677  2.2233  1.9960  1.9960  0.7026  0.7026  1.8797  1.3126  1.3126
  1.5588  0.2575  1.2757  1.2757  0.3086  0.3086  0.8271  0.8271  0.0311  0.0311
  0.0266  1.1956  0.9163  0.9163  0.9584  0.8848  0.8848  0.3862  0.3862  0.6686
  0.5258  0.5258  0.3328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47520468
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.14726938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95022892
  PAW double counting   =      7166.57689839    -7182.98217413
  entropy T*S    EENTRO =        -0.00616173
  eigenvalues    EBANDS =     -1036.53198885
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32736401 eV

  energy without entropy =     -155.32120229  energy(sigma->0) =     -155.32428315


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      0.8369: real time      0.8431
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     15.0589: real time     15.2053
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.1510: real time      1.1595
    MIXING:  cpu time      0.1121: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time     17.1748: real time     17.3368

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2522352E-04  (-0.3035805E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2799315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903197     -2.023517 electrons x Angstroem
 Tr[quadrupol]      -967.424911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248883 eV
 added-field ion interaction         17.046541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10046E-01    rms(broyden)= 0.10046E-01
  rms(prec ) = 0.12205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9149
 14.3742  6.3901  5.8095  5.8095  4.4721  3.4723  3.4723  2.5378  2.5378  2.5509
  2.3846  1.9778  1.9778  2.1128  2.1128  0.9600  0.9600  1.8671  1.6097  0.8254
  0.8254  0.2395  0.9190  0.9190  1.3309  1.3309  0.2189  0.2189  0.0005  0.0462
  1.1542  1.1542  0.1340  0.8503  0.8503  0.4241  0.4241  0.7989  0.7989  0.5225
  0.5225  0.7989  0.7989  0.7613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48600487
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.24925627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94955462
  PAW double counting   =      7166.54653415    -7182.95173509
  entropy T*S    EENTRO =        -0.00646064
  eigenvalues    EBANDS =     -1036.43992897
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32738924 eV

  energy without entropy =     -155.32092860  energy(sigma->0) =     -155.32415892


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      0.8373: real time      0.8426
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     13.0137: real time     13.1107
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1626: real time      1.1698
    MIXING:  cpu time      0.1024: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     15.1316: real time     15.2416

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1558943E-03  (-0.2025167E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2799148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903208     -2.023541 electrons x Angstroem
 Tr[quadrupol]      -967.387891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248889 eV
 added-field ion interaction         17.046741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10117E-01    rms(broyden)= 0.10117E-01
  rms(prec ) = 0.12282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9455
 13.5290  6.9755  5.2695  5.2695  5.4494  3.6312  2.2535  2.2535  2.0016  2.0016
  2.3829  2.3829  2.1627  1.8905  1.8905  0.5100  0.7301  0.7301  0.9207  0.9207
  1.6142  1.6142  1.1469  1.1469  1.3300  1.3300  0.2552  0.2552  0.0068  0.0032
  0.8697  0.8697  0.7133  0.7133  0.5941  0.5941  0.3371  0.3371  0.3517  0.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48619843
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.08888975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94902448
  PAW double counting   =      7166.53515620    -7182.94031404
  entropy T*S    EENTRO =        -0.00646732
  eigenvalues    EBANDS =     -1036.60015121
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32754513 eV

  energy without entropy =     -155.32107781  energy(sigma->0) =     -155.32431147


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      0.8411: real time      0.8456
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     15.3186: real time     15.4399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1524: real time      1.1593
    MIXING:  cpu time      0.1013: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     17.4244: real time     17.5577

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1017842E-02  (-0.8869120E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2758052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904254     -2.025885 electrons x Angstroem
 Tr[quadrupol]      -967.303033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249466 eV
 added-field ion interaction         17.066485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29969E-01    rms(broyden)= 0.29969E-01
  rms(prec ) = 0.36119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9554
 12.9801  7.7491  5.4641  5.4641  5.3167  3.8113  2.3303  2.3303  2.2931  2.2931
  2.3198  2.3198  2.2275  1.9033  1.9033  1.1314  1.1314  0.5705  1.5211  1.5211
  1.2934  1.2934  0.4842  0.4842  1.1926  1.1926  0.8462  0.8462  0.0068  0.0068
  0.0646  0.5276  0.5276  0.9334  0.7712  0.7712  0.6193  0.6193  0.2482  0.3216
  0.5379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50536553
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.24329830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94902695
  PAW double counting   =      7166.62481044    -7183.03001576
  entropy T*S    EENTRO =        -0.00701308
  eigenvalues    EBANDS =     -1036.46533683
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32856297 eV

  energy without entropy =     -155.32154989  energy(sigma->0) =     -155.32505643


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      0.8434: real time      0.8490
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     13.5441: real time     13.6443
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1542: real time      1.1611
    MIXING:  cpu time      0.1025: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     15.6497: real time     15.7630

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.2968194E-04  (-0.8267337E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2750114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904673     -2.026822 electrons x Angstroem
 Tr[quadrupol]      -967.307493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249696 eV
 added-field ion interaction         17.074382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34091E-01    rms(broyden)= 0.34091E-01
  rms(prec ) = 0.41070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9443
 11.9695  8.1624  5.4839  5.4839  4.6153  3.8028  3.8028  2.2613  2.2613  2.4599
  2.4599  1.6617  1.6617  0.7117  2.1774  1.7800  1.7800  1.9918  1.2994  1.2994
  1.5302  1.5302  1.2297  1.2297  0.4449  0.4449  0.7442  0.7442  0.0690  0.0043
  0.0182  0.9693  0.5187  0.5187  0.2829  0.3159  0.6453  0.6453  0.4618  0.7169
  0.7169  0.7551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51303233
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.64114231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95076096
  PAW double counting   =      7166.66052288    -7183.06583408
  entropy T*S    EENTRO =        -0.00706057
  eigenvalues    EBANDS =     -1036.07671058
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32853329 eV

  energy without entropy =     -155.32147272  energy(sigma->0) =     -155.32500300


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      0.8421: real time      0.8470
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     12.3261: real time     12.4285
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1487: real time      1.1572
    MIXING:  cpu time      0.1073: real time      0.1082
    --------------------------------------------
      LOOP:  cpu time     14.4312: real time     14.5479

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6798217E-04  (-0.3991278E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2754025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904808     -2.027126 electrons x Angstroem
 Tr[quadrupol]      -967.305936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249771 eV
 added-field ion interaction         17.076943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31951E-01    rms(broyden)= 0.31951E-01
  rms(prec ) = 0.38510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0307
 15.7135  8.2404  4.2273  4.2273  4.8081  4.8081  3.7565  3.2368  2.6271  2.6271
  2.0783  2.0783  2.4053  2.4053  0.5094  2.0830  1.8402  1.8402  0.9878  0.9878
  1.1054  1.1054  1.4100  1.4100  0.1183  0.3871  0.3871  1.2076  1.2076  0.0008
  0.0231  1.0003  1.0003  0.7015  0.7015  0.2436  0.3333  0.5568  0.5568  0.6949
  0.6949  0.4493  0.5364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51551776
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.40115555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94951261
  PAW double counting   =      7166.63169554    -7183.03691969
  entropy T*S    EENTRO =        -0.00704129
  eigenvalues    EBANDS =     -1036.31810873
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32860127 eV

  energy without entropy =     -155.32155998  energy(sigma->0) =     -155.32508063


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      0.8314: real time      0.8369
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     15.2822: real time     15.4115
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1625: real time      1.1703
    MIXING:  cpu time      0.1097: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     17.3921: real time     17.5354

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.3460826E-03  (-0.6200486E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2757031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906356     -2.030594 electrons x Angstroem
 Tr[quadrupol]      -967.323911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250627 eV
 added-field ion interaction         17.106158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29948E-01    rms(broyden)= 0.29948E-01
  rms(prec ) = 0.36129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9596
 12.7391  8.1851  5.6470  4.9949  4.9949  3.6736  3.6736  3.3766  2.7016  2.5579
  2.5579  1.7229  1.7229  2.2036  2.0418  2.0418  1.9361  0.4406  1.5058  1.5058
  0.7428  0.7428  0.9641  0.9641  1.0690  1.0690  1.3724  1.0775  1.0130  1.0130
  0.0233  0.0046  0.0667  0.2936  0.2936  0.6966  0.6966  0.3343  0.5985  0.5985
  0.6952  0.6952  0.4531  0.5196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.54387795
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.08711488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94548572
  PAW double counting   =      7166.46777673    -7182.87267127
  entropy T*S    EENTRO =        -0.00702639
  eigenvalues    EBANDS =     -1036.65648113
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32825519 eV

  energy without entropy =     -155.32122880  energy(sigma->0) =     -155.32474199


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      0.8289: real time      0.8340
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     16.2692: real time     16.3894
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1510: real time      1.1581
    MIXING:  cpu time      0.1067: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     18.3622: real time     18.4952

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.5380782E-03  (-0.4684399E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2763285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907431     -2.033002 electrons x Angstroem
 Tr[quadrupol]      -967.321630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251221 eV
 added-field ion interaction         17.126444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26747E-01    rms(broyden)= 0.26747E-01
  rms(prec ) = 0.32278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9348
 12.5543  8.4508  4.5213  3.4959  3.4959  3.8142  3.8142  1.4952  2.6858  2.6858
  2.3314  2.3314  2.1137  1.6924  1.6924  1.8031  0.9402  0.9402  0.5245  0.5245
  1.3236  1.3236  1.4451  1.4451  0.0103  0.0344  0.4149  0.4149  1.1443  1.1443
  0.9523  0.9523  0.9600  0.9600  0.2093  0.2953  0.6783  0.6783  0.5485  0.5485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56356918
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.81623754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94232123
  PAW double counting   =      7166.33701500    -7182.74165619
  entropy T*S    EENTRO =        -0.00697645
  eigenvalues    EBANDS =     -1036.94365042
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32771711 eV

  energy without entropy =     -155.32074067  energy(sigma->0) =     -155.32422889


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      0.8196: real time      0.8245
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     15.7152: real time     15.8311
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      1.1535: real time      1.1611
    MIXING:  cpu time      0.0985: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     17.8002: real time     17.9293

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.3221114E-03  (-0.3880721E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2764997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908598     -2.035616 electrons x Angstroem
 Tr[quadrupol]      -967.294304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251868 eV
 added-field ion interaction         17.148462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25685E-01    rms(broyden)= 0.25685E-01
  rms(prec ) = 0.30987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9181
 12.5233  8.8271  4.9594  3.7045  3.7045  2.7958  2.7958  2.8269  2.8269  1.2800
  2.1337  2.1337  2.3376  2.2223  2.2223  0.6849  0.6849  1.6389  1.6389  1.2891
  1.2891  1.1806  1.1806  0.6432  0.6432  0.0051  0.0457  0.7429  0.7429  1.2319
  1.1172  1.1172  0.2392  0.2392  0.9119  0.9119  0.7071  0.7071  0.5717  0.5717
  0.6108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58494063
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.55083694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93966845
  PAW double counting   =      7166.27857974    -7182.68302959
  entropy T*S    EENTRO =        -0.00695329
  eigenvalues    EBANDS =     -1037.22766209
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32739500 eV

  energy without entropy =     -155.32044171  energy(sigma->0) =     -155.32391836


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      0.8194: real time      0.8240
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     14.6420: real time     14.7517
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1522: real time      1.1591
    MIXING:  cpu time      0.1058: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time     16.7276: real time     16.8500

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2780096E-03  (-0.1246048E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2764724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907650     -2.033493 electrons x Angstroem
 Tr[quadrupol]      -967.299067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251343 eV
 added-field ion interaction         17.130578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25552E-01    rms(broyden)= 0.25552E-01
  rms(prec ) = 0.30841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9163
 13.4386  8.5522  5.0478  3.6923  3.6923  2.8055  2.8055  2.7377  2.7377  1.1882
  2.3022  2.3022  2.2475  1.9254  1.9254  1.5010  1.5010  2.0014  1.6167  1.1611
  1.1611  0.7909  0.7909  0.6255  0.6255  1.2038  1.2038  0.0072  1.2515  0.0609
  0.6626  0.6626  0.9178  0.9178  0.9343  0.9343  0.1768  0.2712  0.3292  0.5592
  0.5592  0.6572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56758188
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.35257776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93872378
  PAW double counting   =      7166.29355459    -7182.69797006
  entropy T*S    EENTRO =        -0.00694232
  eigenvalues    EBANDS =     -1037.40794120
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32767301 eV

  energy without entropy =     -155.32073069  energy(sigma->0) =     -155.32420185


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      0.8248: real time      0.8295
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time     12.9893: real time     13.1016
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1543: real time      1.1617
    MIXING:  cpu time      0.1054: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time     15.0869: real time     15.2119

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2088636E-03  (-0.1888389E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2762927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907335     -2.032788 electrons x Angstroem
 Tr[quadrupol]      -967.327273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251169 eV
 added-field ion interaction         17.124640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26388E-01    rms(broyden)= 0.26388E-01
  rms(prec ) = 0.31851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9130
 11.4826  8.2162  5.1597  3.6846  3.6846  3.8055  3.8055  2.9733  2.9733  1.0754
  2.3435  2.3435  2.1359  2.1359  1.7206  1.7206  1.5088  1.5088  1.1905  1.1905
  0.7057  0.7057  1.5983  1.5983  1.6620  0.9369  0.9369  0.0062  0.0212  0.4458
  0.4458  0.1890  0.2634  0.9365  0.9365  0.9299  0.9299  1.0527  0.9553  0.5501
  0.5501  0.6048  0.6382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56181754
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.39097634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93876780
  PAW double counting   =      7166.30698016    -7182.71140997
  entropy T*S    EENTRO =        -0.00695353
  eigenvalues    EBANDS =     -1037.36400561
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32788187 eV

  energy without entropy =     -155.32092834  energy(sigma->0) =     -155.32440511


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      0.8285: real time      0.8333
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     15.1830: real time     15.2991
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1534: real time      1.1605
    MIXING:  cpu time      0.1155: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     17.2896: real time     17.4186

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.4616953E-03  (-0.3301532E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2772017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905310     -2.028250 electrons x Angstroem
 Tr[quadrupol]      -967.290266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250048 eV
 added-field ion interaction         17.086405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21760E-01    rms(broyden)= 0.21760E-01
  rms(prec ) = 0.26288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8776
 11.5423  8.2739  5.0692  3.6939  3.6939  3.1561  3.1561  3.0363  3.0363  1.6025
  2.4196  2.4196  2.2519  1.9348  1.9348  1.9753  1.5582  1.5582  1.5356  1.5356
  1.1559  1.1559  1.4603  0.5924  0.5924  0.4700  0.4700  1.1332  1.1332  0.8791
  0.8791  0.0048  0.0789  0.9292  0.9292  0.2214  0.2214  0.9711  0.9092  0.5524
  0.5524  0.5920  0.5920  0.7564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52470299
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.05013927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93884848
  PAW double counting   =      7166.36044141    -7182.76494572
  entropy T*S    EENTRO =        -0.00683713
  eigenvalues    EBANDS =     -1037.66831242
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32834357 eV

  energy without entropy =     -155.32150644  energy(sigma->0) =     -155.32492500


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      0.8284: real time      0.8331
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     14.2126: real time     14.3198
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1547: real time      1.1621
    MIXING:  cpu time      0.1012: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     16.3068: real time     16.4270

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1461654E-03  (-0.1564678E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2774322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905180     -2.027959 electrons x Angstroem
 Tr[quadrupol]      -967.276168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249977 eV
 added-field ion interaction         17.083959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20773E-01    rms(broyden)= 0.20773E-01
  rms(prec ) = 0.25082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
  8.3092  6.3240  6.3240  4.8520  4.8520  3.3772  3.3772  3.0948  1.2991  1.2991
  2.4071  2.4071  2.2407  2.2407  2.0475  2.0475  0.5087  1.0144  1.0144  1.7513
  0.9762  0.9762  1.3779  1.1990  1.1990  0.0014  0.0301  0.7163  0.7163  0.3613
  0.3613  0.9200  0.9200  0.5479  0.5479  0.6911  0.6911  0.8474  0.8474  0.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.52232831
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.97315588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93826177
  PAW double counting   =      7166.33845356    -7182.74290285
  entropy T*S    EENTRO =        -0.00681845
  eigenvalues    EBANDS =     -1037.74226194
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32819740 eV

  energy without entropy =     -155.32137895  energy(sigma->0) =     -155.32478818


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      0.8263: real time      0.8305
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     15.0419: real time     15.1594
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1517: real time      1.1586
    MIXING:  cpu time      0.1005: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     17.1273: real time     17.2566

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2288856E-02  (-0.5284888E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2766722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908540     -2.035487 electrons x Angstroem
 Tr[quadrupol]      -967.461869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251836 eV
 added-field ion interaction         17.147372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25549E-01    rms(broyden)= 0.25549E-01
  rms(prec ) = 0.30732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8447
  7.4708  6.2108  6.2108  4.8512  4.8512  3.6699  3.4448  3.4448  1.2350  1.2350
  1.5288  1.5288  2.3383  2.3383  2.1977  2.1977  2.0665  2.0665  1.7502  0.2576
  0.0047  0.1611  0.1611  0.6048  0.6048  1.3185  1.0710  1.0710  1.2278  0.3181
  0.6010  0.6010  0.9246  0.9246  0.9213  0.9213  0.8135  0.8135  0.4694  0.6032
  0.6032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58388296
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.68603299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93504489
  PAW double counting   =      7166.01715044    -7182.42114931
  entropy T*S    EENTRO =        -0.00694021
  eigenvalues    EBANDS =     -1037.08576241
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32590855 eV

  energy without entropy =     -155.31896834  energy(sigma->0) =     -155.32243844


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      0.8248: real time      0.8296
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     15.2959: real time     15.4195
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1485: real time      1.1659
    MIXING:  cpu time      0.1005: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     17.3763: real time     17.5252

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1032503E-03  (-0.1444246E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2766142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908537     -2.035480 electrons x Angstroem
 Tr[quadrupol]      -967.471107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251834 eV
 added-field ion interaction         17.147312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26121E-01    rms(broyden)= 0.26121E-01
  rms(prec ) = 0.31411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  6.0586  6.0586  3.6126  4.6610  4.6610  3.7407  3.6713  3.6713  2.0294  2.0294
  2.5522  2.2532  2.2532  2.2407  2.2407  0.6409  2.0378  1.3350  1.3350  1.7636
  1.4133  0.6259  0.6259  0.0639  0.0037  0.1497  0.1497  1.0644  1.0644  1.1865
  0.8681  0.8681  0.6239  0.6239  0.8973  0.8973  0.8203  0.8203  0.3150  0.4630
  0.6039  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58382469
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.79756058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93583692
  PAW double counting   =      7166.02483656    -7182.42886829
  entropy T*S    EENTRO =        -0.00695036
  eigenvalues    EBANDS =     -1036.97502882
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32601180 eV

  energy without entropy =     -155.31906144  energy(sigma->0) =     -155.32253662


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      0.8248: real time      0.8345
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     15.1780: real time     15.2992
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1503: real time      1.1573
    MIXING:  cpu time      0.1081: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time     17.2696: real time     17.4081

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3049321E-03  (-0.2661055E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2767613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908628     -2.035684 electrons x Angstroem
 Tr[quadrupol]      -967.459211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251885 eV
 added-field ion interaction         17.149036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25446E-01    rms(broyden)= 0.25446E-01
  rms(prec ) = 0.30571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  7.0568  7.0568  3.1704  4.7591  4.7591  4.0844  3.5504  3.5504  2.4296  2.4296
  2.4947  2.4947  2.5868  2.2197  2.2197  2.1856  1.8019  0.5191  1.4685  0.9833
  0.9833  1.1610  1.1610  0.0652  0.0065  0.1940  0.1940  0.9530  0.9530  0.5717
  0.5717  1.1447  0.9221  0.9221  0.8486  0.8486  0.7154  0.7154  0.3325  0.3620
  0.6036  0.6036  0.4661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58549780
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.62836808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93427122
  PAW double counting   =      7165.94581656    -7182.34971254
  entropy T*S    EENTRO =        -0.00693300
  eigenvalues    EBANDS =     -1037.14417692
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32570687 eV

  energy without entropy =     -155.31877387  energy(sigma->0) =     -155.32224037


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      0.8237: real time      0.8286
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     15.5369: real time     15.6755
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1525: real time      1.1605
    MIXING:  cpu time      0.1107: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time     17.6332: real time     17.7857

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.3927627E-03  (-0.2580389E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2766235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909120     -2.036786 electrons x Angstroem
 Tr[quadrupol]      -967.459894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252157 eV
 added-field ion interaction         17.158316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26262E-01    rms(broyden)= 0.26262E-01
  rms(prec ) = 0.31528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8156
  7.4447  7.4447  6.3344  3.1516  4.4324  4.0317  3.3283  3.3283  2.3527  2.3527
  2.5390  2.5390  2.4530  2.3379  2.3379  1.9121  1.9121  0.8454  0.8454  0.4572
  1.5060  0.9003  0.9003  1.1818  1.1818  0.0480  0.0050  1.1589  1.1589  0.9165
  0.9165  0.5500  0.5500  0.1935  0.8536  0.8536  0.8386  0.6781  0.6781  0.3380
  0.4469  0.4469  0.6027  0.6027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59450494
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.67839447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93368683
  PAW double counting   =      7165.90384643    -7182.30769469
  entropy T*S    EENTRO =        -0.00694222
  eigenvalues    EBANDS =     -1037.10221900
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32531410 eV

  energy without entropy =     -155.31837189  energy(sigma->0) =     -155.32184299


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      0.8292: real time      0.8339
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     15.4395: real time     15.5684
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1535: real time      1.1605
    MIXING:  cpu time      0.1051: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     17.5345: real time     17.6757

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.7890980E-03  (-0.1396468E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2765046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910167     -2.039131 electrons x Angstroem
 Tr[quadrupol]      -967.448610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252738 eV
 added-field ion interaction         17.178074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26485E-01    rms(broyden)= 0.26485E-01
  rms(prec ) = 0.31784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9837
 12.6875  5.3922  5.3922  5.0504  5.0504  3.9566  3.3035  3.3035  3.1249  2.2453
  2.2453  2.2545  2.1289  2.1289  1.9796  1.6426  1.6426  0.8677  0.8677  0.2653
  0.2653  1.3567  1.3567  1.2435  1.1486  1.1486  0.0033  0.0357  0.2820  0.2820
  0.9771  0.8109  0.8109  0.5946  0.5946  0.3615  0.6731  0.6731  0.6008  0.6008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61368236
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.68015645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93226055
  PAW double counting   =      7165.87461744    -7182.27840275
  entropy T*S    EENTRO =        -0.00693869
  eigenvalues    EBANDS =     -1037.11748556
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32452500 eV

  energy without entropy =     -155.31758632  energy(sigma->0) =     -155.32105566


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      0.8247: real time      0.8294
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time     14.7464: real time     14.8684
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1582: real time      1.1659
    MIXING:  cpu time      0.0994: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     16.8390: real time     16.9741

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.6965738E-03  (-0.2321162E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2767826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909392     -2.037395 electrons x Angstroem
 Tr[quadrupol]      -967.532849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252308 eV
 added-field ion interaction         17.163446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25549E-01    rms(broyden)= 0.25549E-01
  rms(prec ) = 0.30657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0026
 10.8747  8.3621  5.3628  4.9586  4.9586  3.8947  2.6213  2.6213  3.1222  3.1222
  3.1279  2.4479  2.4479  2.1480  1.8951  1.8951  0.8189  0.8189  0.2297  0.2297
  1.2637  1.2637  1.3550  1.3550  0.0064  0.0064  1.2710  1.1247  1.1247  0.2870
  0.2870  0.9080  0.9080  0.6030  0.6030  0.3929  0.8549  0.6841  0.6841  0.5823
  0.5823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59948386
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.17891901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93425728
  PAW double counting   =      7165.90750100    -7182.31137606
  entropy T*S    EENTRO =        -0.00689051
  eigenvalues    EBANDS =     -1036.60578308
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32382843 eV

  energy without entropy =     -155.31693792  energy(sigma->0) =     -155.32038318


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      0.8241: real time      0.8286
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     14.2499: real time     14.3674
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1518: real time      1.1589
    MIXING:  cpu time      0.1054: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     16.3409: real time     16.4708

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2303504E-03  (-0.1073667E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2774677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910201     -2.039207 electrons x Angstroem
 Tr[quadrupol]      -967.477519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252757 eV
 added-field ion interaction         17.178716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22481E-01    rms(broyden)= 0.22481E-01
  rms(prec ) = 0.26903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0857
 11.2445 11.2445  5.2768  5.2768  3.9958  3.6518  3.6518  2.7066  2.7066  3.1720
  3.1720  2.6959  2.4806  2.4806  1.9805  1.9805  1.7005  0.3350  0.3350  0.7764
  0.7764  1.3374  1.3374  1.3840  1.3840  0.0000  0.0125  1.1682  1.1682  0.2775
  0.2775  1.0636  0.5100  0.5100  0.8280  0.8280  0.3922  0.8664  0.7005  0.7005
  0.5841  0.6280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61430460
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.76481929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93184687
  PAW double counting   =      7165.77115432    -7182.17487176
  entropy T*S    EENTRO =        -0.00682130
  eigenvalues    EBANDS =     -1037.03275030
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32405878 eV

  energy without entropy =     -155.31723748  energy(sigma->0) =     -155.32064813


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      0.8236: real time      0.8291
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     13.4224: real time     13.5234
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1551: real time      1.1622
    MIXING:  cpu time      0.1056: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     15.5164: real time     15.6306

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3302045E-03  (-0.5341707E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910293     -2.039414 electrons x Angstroem
 Tr[quadrupol]      -967.454825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252808 eV
 added-field ion interaction         17.180454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24178E-01    rms(broyden)= 0.24178E-01
  rms(prec ) = 0.28938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0299
 10.7999 10.7999  5.2478  5.2478  4.2212  3.6364  3.6364  2.5649  2.5649  3.1470
  3.1470  2.7116  2.4048  2.4048  2.0408  2.0408  1.9529  0.4040  0.4040  0.7781
  0.7781  1.3080  1.3080  1.3146  1.3146  0.0014  0.0345  1.2384  1.2384  0.2571
  0.2571  0.5464  0.5464  0.3159  0.3575  0.9616  0.9616  0.8243  0.8243  0.7026
  0.7026  0.6679  0.6679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61599168
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.70063633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93189487
  PAW double counting   =      7165.78589237    -7182.18963331
  entropy T*S    EENTRO =        -0.00686703
  eigenvalues    EBANDS =     -1037.09892932
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32438899 eV

  energy without entropy =     -155.31752195  energy(sigma->0) =     -155.32095547


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      0.8263: real time      0.8310
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     12.8759: real time     12.9854
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1490: real time      1.1571
    MIXING:  cpu time      0.1116: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time     14.9710: real time     15.0940

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3893077E-04  (-0.2811800E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910271     -2.039364 electrons x Angstroem
 Tr[quadrupol]      -967.448872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252796 eV
 added-field ion interaction         17.180036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23858E-01    rms(broyden)= 0.23858E-01
  rms(prec ) = 0.28553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9905
 10.7494 10.7494  5.1699  5.1699  4.2223  2.8697  2.8697  3.6862  3.6862  3.1409
  3.1409  2.7267  2.3643  2.3643  2.0315  2.0315  1.9540  0.8156  0.8156  1.2076
  1.2076  1.3185  1.3185  1.2756  1.2756  0.3532  0.3532  0.1258  0.0447  0.0084
  0.9740  0.9740  0.8238  0.8238  0.2277  0.2277  0.5477  0.5477  0.7095  0.7095
  0.6447  0.6447  0.3405  0.3405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61558622
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.65842809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93175942
  PAW double counting   =      7165.78052700    -7182.18425884
  entropy T*S    EENTRO =        -0.00686050
  eigenvalues    EBANDS =     -1037.14065121
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32442792 eV

  energy without entropy =     -155.31756741  energy(sigma->0) =     -155.32099767


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      0.8293: real time      0.8352
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.5918: real time     12.7022
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1521: real time      1.1605
    MIXING:  cpu time      0.1009: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time     14.6775: real time     14.8029

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1235384E-03  (-0.1183148E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2770825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910205     -2.039217 electrons x Angstroem
 Tr[quadrupol]      -967.443138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252760 eV
 added-field ion interaction         17.178794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24398E-01    rms(broyden)= 0.24398E-01
  rms(prec ) = 0.29200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0252
 15.2288  5.6943  5.6943  5.3041  4.7595  2.6033  2.6033  3.1307  3.1307  2.6380
  2.6380  2.1922  2.1922  1.7252  1.7252  1.8826  1.8826  1.0693  1.0693  0.7790
  0.7790  1.3983  1.3983  1.0687  1.0687  0.0020  0.3494  0.3494  0.9133  0.9133
  0.1099  0.2451  0.2451  0.8559  0.6697  0.6697  0.5571  0.5571  0.4924  0.4235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61438108
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.65121393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93184813
  PAW double counting   =      7165.77350882    -7182.17724832
  entropy T*S    EENTRO =        -0.00687417
  eigenvalues    EBANDS =     -1037.14685115
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32455145 eV

  energy without entropy =     -155.31767729  energy(sigma->0) =     -155.32111437


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      0.8263: real time      0.8313
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     14.3547: real time     14.4814
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1502: real time      1.1572
    MIXING:  cpu time      0.1018: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     16.4421: real time     16.5813

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4796193E-03  (-0.1373392E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909117     -2.036780 electrons x Angstroem
 Tr[quadrupol]      -967.475742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252156 eV
 added-field ion interaction         17.158272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24376E-01    rms(broyden)= 0.24376E-01
  rms(prec ) = 0.29162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0371
 16.8788  5.9494  5.2779  5.2779  4.6055  3.3487  3.1261  2.4964  2.4964  2.6435
  2.6435  2.2845  2.2845  0.9881  0.9881  1.7528  1.7528  1.8524  1.8524  0.8995
  0.8995  1.3912  1.3912  0.4713  0.4713  1.2245  0.0002  0.0437  0.2729  0.2729
  0.9243  0.9243  1.0076  0.9519  0.3138  0.5548  0.5548  0.6352  0.6352  0.6746
  0.5066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59446177
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.62239743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93143084
  PAW double counting   =      7165.75707783    -7182.16072733
  entropy T*S    EENTRO =        -0.00686571
  eigenvalues    EBANDS =     -1037.15494988
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32407184 eV

  energy without entropy =     -155.31720612  energy(sigma->0) =     -155.32063898


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8326
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     13.7988: real time     13.9172
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1546: real time      1.1646
    MIXING:  cpu time      0.1019: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time     15.8883: real time     16.0241

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2563962E-03  (-0.1232989E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2780535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909414     -2.037445 electrons x Angstroem
 Tr[quadrupol]      -967.434652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252321 eV
 added-field ion interaction         17.163869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20181E-01    rms(broyden)= 0.20181E-01
  rms(prec ) = 0.24062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9882
 14.9753  6.9852  4.6155  4.6155  4.6948  3.5273  2.9611  2.8137  2.8137  2.5550
  2.5550  2.2850  2.2850  2.2729  1.1615  1.1615  1.6133  1.6133  1.0071  1.0071
  1.6489  0.5114  0.5114  1.3586  1.3586  1.3088  1.3088  0.0026  0.0700  0.5674
  0.5674  0.8541  0.8541  0.2572  0.2572  0.8665  0.8665  0.4482  0.4482  0.6218
  0.6218  0.6776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59989455
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.33051990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93039520
  PAW double counting   =      7165.68200022    -7182.08557068
  entropy T*S    EENTRO =        -0.00675526
  eigenvalues    EBANDS =     -1037.45167044
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32432823 eV

  energy without entropy =     -155.31757297  energy(sigma->0) =     -155.32095060


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      0.8245: real time      0.8300
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     12.6139: real time     12.7162
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1538: real time      1.1611
    MIXING:  cpu time      0.1099: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time     14.7098: real time     14.8259

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1755015E-04  (-0.1340719E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2780722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909425     -2.037471 electrons x Angstroem
 Tr[quadrupol]      -967.434820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252327 eV
 added-field ion interaction         17.164084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20094E-01    rms(broyden)= 0.20094E-01
  rms(prec ) = 0.23958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8800
 11.5029  8.0992  5.1984  4.4992  4.4992  2.9701  2.9701  2.8138  2.8138  2.8799
  1.2455  1.2455  2.3317  2.3317  1.7841  1.7841  1.8398  1.8398  1.0340  1.0340
  1.4624  1.4624  1.4352  1.4352  0.5156  0.5156  1.2365  0.8518  0.8518  0.0070
  0.0125  0.0559  0.8862  0.8862  0.5410  0.5410  0.6760  0.6760  0.2804  0.2804
  0.4210  0.4210  0.6733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.60010383
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.32914176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93036259
  PAW double counting   =      7165.68067566    -7182.08424357
  entropy T*S    EENTRO =        -0.00675267
  eigenvalues    EBANDS =     -1037.45321284
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32431068 eV

  energy without entropy =     -155.31755801  energy(sigma->0) =     -155.32093435


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      0.8279: real time      0.8327
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     13.2514: real time     13.3687
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1596: real time      1.1685
    MIXING:  cpu time      0.1088: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time     15.3538: real time     15.4856

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2884846E-03  (-0.7980043E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2775368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909377     -2.037362 electrons x Angstroem
 Tr[quadrupol]      -967.451192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252300 eV
 added-field ion interaction         17.163174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22607E-01    rms(broyden)= 0.22607E-01
  rms(prec ) = 0.27001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
 12.4491  7.4901  5.6891  4.5975  4.5975  3.1736  3.1736  2.7866  2.7866  2.7496
  2.3758  2.3758  2.3918  0.8911  0.8911  1.9813  1.9266  1.9266  0.5573  0.5573
  1.6354  1.5024  1.5024  0.9553  0.9553  0.0954  0.0041  1.2774  0.1090  0.4472
  0.4472  0.2082  1.0061  1.0061  0.9092  0.9092  0.9807  0.8496  0.8496  0.5575
  0.5575  0.4564  0.4564  0.5992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59921970
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.49100266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93133613
  PAW double counting   =      7165.67995379    -7182.08363137
  entropy T*S    EENTRO =        -0.00682355
  eigenvalues    EBANDS =     -1037.29154927
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32459917 eV

  energy without entropy =     -155.31777561  energy(sigma->0) =     -155.32118739


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      0.8247: real time      0.8303
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     13.1505: real time     13.2614
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1523: real time      1.1596
    MIXING:  cpu time      0.1043: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     15.2398: real time     15.3644

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3441156E-04  (-0.3128995E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2773915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909411     -2.037438 electrons x Angstroem
 Tr[quadrupol]      -967.450961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252319 eV
 added-field ion interaction         17.163807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23232E-01    rms(broyden)= 0.23232E-01
  rms(prec ) = 0.27762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0026
 15.4383  9.0610  5.6427  4.2479  4.2479  2.1360  2.9415  2.2511  2.2511  2.4636
  2.4636  2.3877  1.9744  1.9744  1.7035  1.7035  1.6978  1.6978  0.4495  1.4401
  1.2631  1.2631  1.2347  0.4853  0.4853  0.0061  0.0141  0.3511  0.3511  0.6405
  0.6405  0.7828  0.7828  0.5480  0.5480  0.7331  0.7331  0.5686  0.2500  0.2500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59983463
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.51552781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93146118
  PAW double counting   =      7165.70415515    -7182.10783512
  entropy T*S    EENTRO =        -0.00684016
  eigenvalues    EBANDS =     -1037.26777953
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32463358 eV

  energy without entropy =     -155.31779342  energy(sigma->0) =     -155.32121350


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      0.8322: real time      0.8369
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     15.0242: real time     15.1403
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1578: real time      1.1652
    MIXING:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     17.1198: real time     17.2485

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2128347E-02  (-0.8276961E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2760787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909282     -2.037150 electrons x Angstroem
 Tr[quadrupol]      -967.462037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252248 eV
 added-field ion interaction         17.161383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27909E-01    rms(broyden)= 0.27909E-01
  rms(prec ) = 0.33475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0202
 17.1512  9.1614  5.8894  4.2010  4.2010  1.4253  2.9635  2.2642  2.2642  2.6372
  2.6372  0.5669  2.3387  0.7796  0.7796  1.9374  1.9374  1.8236  1.8236  1.6524
  1.6524  1.2698  1.2698  1.4081  1.2219  0.3222  0.3222  0.0059  0.0116  0.7897
  0.7897  0.1698  0.2901  0.2901  0.7375  0.7375  0.5050  0.5050  0.7327  0.7327
  0.6300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.59748133
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.92824567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93176877
  PAW double counting   =      7165.92470845    -7182.32856323
  entropy T*S    EENTRO =        -0.00692916
  eigenvalues    EBANDS =     -1036.85062380
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32250523 eV

  energy without entropy =     -155.31557607  energy(sigma->0) =     -155.31904065


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      0.8322: real time      0.8368
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     15.8545: real time     15.9790
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1668: real time      1.1756
    MIXING:  cpu time      0.1045: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time     17.9663: real time     18.1050

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2051515E-02  (-0.3219939E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2777607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910478     -2.039828 electrons x Angstroem
 Tr[quadrupol]      -967.538490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252911 eV
 added-field ion interaction         17.183946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20265E-01    rms(broyden)= 0.20265E-01
  rms(prec ) = 0.24250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0134
 18.9856  8.8421  5.5978  4.1688  4.1688  1.4418  2.9356  2.4572  2.4572  2.4461
  2.4461  2.4401  2.0710  2.0710  0.6438  1.6737  1.6737  1.7167  1.7167  0.8298
  0.8298  1.2787  1.2787  1.3640  1.1993  0.3282  0.3282  0.8006  0.8006  0.0345
  0.0190  0.1404  0.1404  0.7647  0.7647  0.2943  0.2943  0.5165  0.5165  0.8150
  0.6357  0.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61938071
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.10292938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93084423
  PAW double counting   =      7165.88802048    -7182.29166008
  entropy T*S    EENTRO =        -0.00669589
  eigenvalues    EBANDS =     -1036.69531186
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32045372 eV

  energy without entropy =     -155.31375782  energy(sigma->0) =     -155.31710577


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      0.8301: real time      0.8359
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     17.0523: real time     17.1919
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1698: real time      1.1770
    MIXING:  cpu time      0.1081: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time     19.1710: real time     19.3242

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7663312E-03  (-0.4801073E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2776094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910946     -2.040877 electrons x Angstroem
 Tr[quadrupol]      -967.557956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253172 eV
 added-field ion interaction         17.192786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21013E-01    rms(broyden)= 0.21013E-01
  rms(prec ) = 0.25143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9762
 18.4926  9.0114  5.6048  4.0841  4.0841  3.1604  2.8418  2.5674  2.5674  0.9219
  1.0565  1.0565  2.0973  2.0973  1.9655  1.9655  1.8764  1.8764  1.9175  0.4093
  1.3416  1.3416  1.2757  1.2757  1.2078  0.5781  0.5781  0.8272  0.8272  0.9452
  0.2624  0.2624  0.7413  0.7413  0.0262  0.0015  0.5458  0.5458  0.1688  0.2847
  0.2847  0.6177  0.6419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.62796049
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.24114348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93126505
  PAW double counting   =      7165.91683280    -7182.32040516
  entropy T*S    EENTRO =        -0.00669154
  eigenvalues    EBANDS =     -1036.56540364
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31968738 eV

  energy without entropy =     -155.31299585  energy(sigma->0) =     -155.31634161


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      0.8314: real time      0.8361
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     14.4012: real time     14.5110
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1691: real time      1.1760
    MIXING:  cpu time      0.1150: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     16.5263: real time     16.6484

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3833551E-03  (-0.1005582E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2774624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910653     -2.040221 electrons x Angstroem
 Tr[quadrupol]      -967.550897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253009 eV
 added-field ion interaction         17.187253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21740E-01    rms(broyden)= 0.21740E-01
  rms(prec ) = 0.26016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9316
 17.0971  9.1483  5.5805  4.3527  4.3527  3.1824  2.8197  1.1103  2.1596  2.1596
  2.2877  2.2877  1.1117  1.1117  2.1543  2.1543  1.7504  1.7504  1.8285  1.5237
  1.5237  0.3339  0.3339  1.1307  1.1307  1.2075  0.7114  0.7114  0.8557  0.8557
  0.2559  0.2559  0.0031  0.9132  0.1355  0.1676  0.5242  0.5242  0.6939  0.6939
  0.3760  0.3760  0.7255  0.6259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.62259109
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.22757088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93128765
  PAW double counting   =      7165.91876421    -7182.32238342
  entropy T*S    EENTRO =        -0.00672421
  eigenvalues    EBANDS =     -1036.57393325
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32007074 eV

  energy without entropy =     -155.31334653  energy(sigma->0) =     -155.31670863


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      0.8313: real time      0.8363
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     13.4061: real time     13.5075
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1759: real time      1.1836
    MIXING:  cpu time      0.1017: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     15.5268: real time     15.6415

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1034065E-03  (-0.2507492E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2770778 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910538     -2.039964 electrons x Angstroem
 Tr[quadrupol]      -967.556504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252945 eV
 added-field ion interaction         17.185087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23571E-01    rms(broyden)= 0.23571E-01
  rms(prec ) = 0.28219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9055
 10.3600 10.3600  4.7812  4.7812  3.2101  3.2101  1.9091  3.0066  2.7101  2.7101
  2.0974  2.0974  2.1021  2.1021  1.8453  1.6657  1.6657  1.6552  1.2162  1.2162
  1.4245  0.4287  0.4287  1.1036  1.1036  0.8538  0.8538  0.0566  0.0004  0.3363
  0.3363  0.1446  0.2823  0.2823  0.8818  0.4731  0.6006  0.6006  0.6641  0.6641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.62048882
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41534.30676317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93168970
  PAW double counting   =      7165.92366311    -7182.32731355
  entropy T*S    EENTRO =        -0.00676682
  eigenvalues    EBANDS =     -1036.49307033
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32017415 eV

  energy without entropy =     -155.31340732  energy(sigma->0) =     -155.31679073


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      0.8308: real time      0.8383
    SETDIJ:  cpu time      0.0032: real time      0.0034
     EDDAV:  cpu time     14.8950: real time     15.0180
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1707: real time      1.1800
    MIXING:  cpu time      0.1013: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time     17.0014: real time     17.1422

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3452084E-02  (-0.1631054E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2809162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913673     -2.046987 electrons x Angstroem
 Tr[quadrupol]      -967.440190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254690 eV
 added-field ion interaction         17.244253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79500E-02    rms(broyden)= 0.79496E-02
  rms(prec ) = 0.94649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8611
 10.9756  9.6966  3.4446  3.4446  4.2799  4.2799  3.1793  1.4743  2.7464  2.7464
  2.1756  2.1756  1.9891  1.9891  1.9147  1.7223  1.7223  1.6798  1.2998  1.2998
  1.3999  1.1468  1.1468  0.3477  0.3477  0.8732  0.8732  0.7260  0.7260  0.1001
  0.0042  0.0042  0.2434  0.2434  0.1352  0.8820  0.3772  0.5930  0.5930  0.6537
  0.6537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.67791000
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.48690157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92861980
  PAW double counting   =      7165.48760918    -7181.89037957
  entropy T*S    EENTRO =        -0.00613026
  eigenvalues    EBANDS =     -1037.36534773
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31672206 eV

  energy without entropy =     -155.31059180  energy(sigma->0) =     -155.31365693


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      0.8319: real time      0.8363
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     15.4484: real time     15.5652
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1724: real time      1.1795
    MIXING:  cpu time      0.1012: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     17.5601: real time     17.6890

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2753166E-03  (-0.3436764E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2811153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912705     -2.044819 electrons x Angstroem
 Tr[quadrupol]      -967.423902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254150 eV
 added-field ion interaction         17.225989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79627E-02    rms(broyden)= 0.79627E-02
  rms(prec ) = 0.93627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7939
  9.4245  6.4623  6.4623  3.3762  4.0128  3.1405  3.1405  3.3928  3.3928  2.7420
  1.9779  1.9779  1.9525  1.9525  1.9488  1.6938  1.5726  1.5726  1.2133  1.2133
  0.3494  1.3928  1.1719  1.1719  0.8156  0.8156  0.3681  0.3681  0.1278  0.1278
  0.0033  0.2499  0.2499  0.1333  0.7587  0.7587  0.9953  0.3563  0.6439  0.6439
  0.5580  0.6598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.66018469
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.37157915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92802029
  PAW double counting   =      7165.44861512    -7181.85137733
  entropy T*S    EENTRO =        -0.00610353
  eigenvalues    EBANDS =     -1037.46265556
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31699738 eV

  energy without entropy =     -155.31089385  energy(sigma->0) =     -155.31394561


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      0.8311: real time      0.8358
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     14.2195: real time     14.3313
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1679: real time      1.1756
    MIXING:  cpu time      0.1083: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time     16.3327: real time     16.4575

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1107113E-02  (-0.8718793E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2819836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911894     -2.043000 electrons x Angstroem
 Tr[quadrupol]      -967.352269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253698 eV
 added-field ion interaction         17.210669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75663E-02    rms(broyden)= 0.75663E-02
  rms(prec ) = 0.88302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8896
 13.7570  6.7507  6.7507  2.8526  3.1245  3.1245  3.9382  3.3097  3.3097  2.7194
  2.7194  2.6224  1.8829  1.8829  1.8117  1.7122  1.2743  1.2743  0.9481  0.9481
  1.3892  1.3892  1.4469  0.6317  0.6317  1.1696  1.0772  1.0772  0.1224  0.1224
  0.0762  0.0067  0.1496  0.1496  0.1366  0.7662  0.7662  0.6590  0.6590  0.3619
  0.5504  0.5504  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.64531704
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41533.05522880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92608893
  PAW double counting   =      7165.44058846    -7181.84337666
  entropy T*S    EENTRO =        -0.00592866
  eigenvalues    EBANDS =     -1037.76346289
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31810449 eV

  energy without entropy =     -155.31217584  energy(sigma->0) =     -155.31514016


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      0.8246: real time      0.8292
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     15.5570: real time     15.6809
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.3074: real time      1.3169
    MIXING:  cpu time      0.1577: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     17.8547: real time     17.9937

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.9396951E-03  (-0.6920596E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2822896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910217     -2.039243 electrons x Angstroem
 Tr[quadrupol]      -967.307053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252766 eV
 added-field ion interaction         17.179018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76974E-02    rms(broyden)= 0.76974E-02
  rms(prec ) = 0.90069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8590
 14.1790  6.5917  6.5917  3.0777  3.9147  2.9285  2.9285  3.3192  3.3192  2.7221
  2.7221  2.6214  1.8418  1.8418  1.9013  1.6938  1.3246  1.3246  1.4474  1.3842
  1.3842  0.8447  0.8447  0.6128  0.6128  0.1835  0.1835  1.2430  1.0824  1.0824
  0.0164  0.0164  0.1974  0.1974  0.1381  0.6292  0.6292  0.7257  0.7257  0.3544
  0.5691  0.5691  0.6852  0.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.61459800
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.86021012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92530721
  PAW double counting   =      7165.48112862    -7181.88400095
  entropy T*S    EENTRO =        -0.00586969
  eigenvalues    EBANDS =     -1037.92789534
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.31904419 eV

  energy without entropy =     -155.31317450  energy(sigma->0) =     -155.31610934


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      0.8367: real time      0.8422
    SETDIJ:  cpu time      0.1544: real time      0.1549
     EDDAV:  cpu time     16.1721: real time     16.2977
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1680: real time      1.1758
    MIXING:  cpu time      0.1071: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time     18.4387: real time     18.5787

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1243205E-02  (-0.6670862E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2826833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908491     -2.035377 electrons x Angstroem
 Tr[quadrupol]      -967.249088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251809 eV
 added-field ion interaction         17.146447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87552E-02    rms(broyden)= 0.87552E-02
  rms(prec ) = 0.10304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0202
 15.4184 10.8351  5.8422  4.0413  3.3152  3.3152  3.1204  1.7885  1.7885  2.6885
  1.9667  1.9667  0.9323  2.2992  2.2992  1.9602  1.6848  1.6848  1.4447  1.4447
  0.7115  0.7115  1.1669  0.9606  0.9606  0.7091  0.7091  0.2615  0.2615  0.0127
  0.0653  0.2847  0.2847  0.7412  0.5985  0.5985  0.6658  0.6125  0.2975  0.3570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.58298436
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41532.37198462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92296252
  PAW double counting   =      7165.45143827    -7181.85426676
  entropy T*S    EENTRO =        -0.00578658
  eigenvalues    EBANDS =     -1038.38353267
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.32028739 eV

  energy without entropy =     -155.31450082  energy(sigma->0) =     -155.31739410


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      0.8194: real time      0.8239
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     15.9773: real time     16.1032
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1753: real time      1.1827
    MIXING:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     18.0798: real time     18.2187

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1238215E-01  (-0.3758778E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2865539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892884     -2.000411 electrons x Angstroem
 Tr[quadrupol]      -966.398126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243231 eV
 added-field ion interaction         16.851886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26495E-01    rms(broyden)= 0.26495E-01
  rms(prec ) = 0.31699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9365
 11.0069 11.0069  6.6649  4.0563  2.4887  2.4887  3.1456  3.0490  3.0490  2.8094
  2.8094  1.0084  2.1758  2.1758  2.1044  1.4351  1.4351  1.5839  1.4197  1.4197
  0.7106  0.7106  0.3352  0.3352  1.1668  0.9678  0.9678  0.0042  0.0768  0.2199
  0.2199  0.6387  0.6387  0.8888  0.8888  0.2985  0.3904  0.5955  0.5955  0.7457
  0.6695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.29700132
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.97742262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90177278
  PAW double counting   =      7165.12340419    -7181.52539787
  entropy T*S    EENTRO =        -0.00394852
  eigenvalues    EBANDS =     -1044.48597690
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33266954 eV

  energy without entropy =     -155.32872102  energy(sigma->0) =     -155.33069528


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      0.8232: real time      0.8275
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     16.2538: real time     16.3916
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1487: real time      1.1585
    MIXING:  cpu time      0.1058: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     18.3407: real time     18.4936

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4647054E-02  (-0.8518538E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2890680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887247     -1.987782 electrons x Angstroem
 Tr[quadrupol]      -966.064199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240170 eV
 added-field ion interaction         16.745502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38015E-01    rms(broyden)= 0.38015E-01
  rms(prec ) = 0.45549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0266
 16.8183 11.3235  5.7045  4.0640  3.2858  3.2858  3.0753  3.0753  2.5163  2.5163
  2.1356  2.1356  2.1337  2.1337  0.7578  1.5126  1.5126  1.5338  1.5338  1.2512
  1.2512  0.7728  0.7728  0.3400  0.3400  0.9173  0.9173  0.0032  0.8895  0.8895
  0.6335  0.6335  0.0686  0.2214  0.2214  0.3671  0.3671  0.5382  0.5382  0.8103
  0.6600  0.6600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19367818
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.64135119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90693890
  PAW double counting   =      7165.29943793    -7181.70194371
  entropy T*S    EENTRO =        -0.00315927
  eigenvalues    EBANDS =     -1045.72881553
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33731659 eV

  energy without entropy =     -155.33415732  energy(sigma->0) =     -155.33573696


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      0.8238: real time      0.8297
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     14.4630: real time     14.6002
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1532: real time      1.1605
    MIXING:  cpu time      0.1061: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     16.5543: real time     16.7053

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1094604E-02  (-0.9894378E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2871030 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892645     -1.999876 electrons x Angstroem
 Tr[quadrupol]      -966.190377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243101 eV
 added-field ion interaction         16.847379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29280E-01    rms(broyden)= 0.29280E-01
  rms(prec ) = 0.35064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9537
 17.6325  7.2889  5.9234  4.2329  3.5938  3.5938  3.0619  3.0619  3.1331  2.1209
  2.1209  1.4468  1.4468  2.2732  2.2732  2.2057  0.5015  0.8818  0.8818  1.5603
  1.5603  0.3365  0.3365  1.2078  1.2078  0.9441  0.9441  0.0034  0.0692  0.1921
  0.1921  0.6157  0.6157  0.7549  0.7549  0.9257  0.9257  0.3342  0.3342  0.5127
  0.6610  0.6610  0.6828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.29262422
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.30565998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90548887
  PAW double counting   =      7165.16177125    -7181.56423422
  entropy T*S    EENTRO =        -0.00374379
  eigenvalues    EBANDS =     -1045.16036642
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33622199 eV

  energy without entropy =     -155.33247820  energy(sigma->0) =     -155.33435009


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      0.8241: real time      0.8285
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     15.4562: real time     15.5718
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1548: real time      1.1623
    MIXING:  cpu time      0.1136: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     17.5565: real time     17.6847

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.7227813E-05  (-0.2930940E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2871194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892640     -1.999864 electrons x Angstroem
 Tr[quadrupol]      -966.190117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243098 eV
 added-field ion interaction         16.847280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29326E-01    rms(broyden)= 0.29326E-01
  rms(prec ) = 0.35110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9236
 17.6944  8.2488  5.4306  4.3822  3.3386  3.3386  3.2617  2.9405  2.9405  2.1987
  2.1987  2.3385  2.2191  2.2191  1.6061  1.6061  1.5662  1.5662  0.4615  0.9020
  0.9020  1.2181  1.2181  0.3272  0.3272  0.9710  0.9710  0.0015  0.0052  0.0685
  0.1923  0.1923  0.9361  0.9361  0.6436  0.6436  0.7265  0.7265  0.3039  0.3692
  0.5811  0.5811  0.6699  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.29252842
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.30332665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90548561
  PAW double counting   =      7165.16152654    -7181.56398923
  entropy T*S    EENTRO =        -0.00374322
  eigenvalues    EBANDS =     -1045.16260876
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33622922 eV

  energy without entropy =     -155.33248600  energy(sigma->0) =     -155.33435761


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      0.8231: real time      0.8277
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     15.1575: real time     15.2776
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1545: real time      1.1617
    MIXING:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     17.2460: real time     17.3785

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.5737310E-03  (-0.2080727E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2880325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891350     -1.996973 electrons x Angstroem
 Tr[quadrupol]      -966.140718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242396 eV
 added-field ion interaction         16.822929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33645E-01    rms(broyden)= 0.33645E-01
  rms(prec ) = 0.40280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9111
 13.7779  6.9868  6.9868  4.4911  4.4911  3.9774  3.1326  1.9708  1.9708  2.2045
  2.2045  2.3961  2.3961  2.4047  1.4468  1.4468  1.4658  1.4658  0.9940  0.9940
  0.7332  0.7332  0.3655  0.3655  0.1718  0.1718  0.9825  0.7232  0.7232  0.0082
  0.0082  0.0971  0.2558  0.2558  0.5085  0.5085  0.7003  0.7003  0.6128  0.6128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.26887923
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.10778030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90681514
  PAW double counting   =      7165.16688250    -7181.56945708
  entropy T*S    EENTRO =        -0.00346972
  eigenvalues    EBANDS =     -1045.33657079
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33680295 eV

  energy without entropy =     -155.33333322  energy(sigma->0) =     -155.33506809


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      0.8245: real time      0.8298
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     14.9109: real time     15.0265
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1587
    MIXING:  cpu time      0.1018: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time     16.9983: real time     17.1267

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2681691E-02  (-0.2613591E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2877812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.895786     -2.006913 electrons x Angstroem
 Tr[quadrupol]      -966.137783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244815 eV
 added-field ion interaction         16.906663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32782E-01    rms(broyden)= 0.32782E-01
  rms(prec ) = 0.39270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8562
 11.7200  8.0048  6.5299  4.2145  4.2145  4.0285  3.1264  2.9292  2.7122  2.7122
  1.5529  1.5529  2.1873  2.1873  1.6007  1.6007  1.4313  1.4313  1.2417  1.2417
  0.6538  0.6538  0.3446  0.3446  0.1889  0.1889  0.7234  0.7234  0.0039  0.0063
  0.0944  0.1237  0.9358  0.6991  0.6991  0.4154  0.4154  0.6361  0.6361  0.6993
  0.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.35019384
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.39473927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90252285
  PAW double counting   =      7164.95366708    -7181.35587269
  entropy T*S    EENTRO =        -0.00354077
  eigenvalues    EBANDS =     -1045.12425038
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33412126 eV

  energy without entropy =     -155.33058049  energy(sigma->0) =     -155.33235087


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      0.8266: real time      0.8312
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time     14.6072: real time     14.7322
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1558: real time      1.1631
    MIXING:  cpu time      0.1021: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time     16.7045: real time     16.8419

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1576688E-02  (-0.7253530E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2867859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893815     -2.002498 electrons x Angstroem
 Tr[quadrupol]      -965.969006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243739 eV
 added-field ion interaction         16.869467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27397E-01    rms(broyden)= 0.27397E-01
  rms(prec ) = 0.32860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8586
 12.0634  8.0945  5.3509  5.3509  3.9171  3.9171  3.3103  3.1118  2.8808  2.8808
  1.5018  1.5018  2.3640  2.0114  1.2217  1.2217  1.5971  1.5971  1.6085  1.2986
  1.2986  0.3230  0.3230  0.5727  0.5727  0.9965  0.9965  0.1214  0.0047  0.0047
  0.1026  0.1026  0.1785  0.8047  0.8047  0.7065  0.7065  0.5615  0.5615  0.4851
  0.4851  0.5452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.31407412
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.72645683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90273694
  PAW double counting   =      7165.01774880    -7181.41992259
  entropy T*S    EENTRO =        -0.00384461
  eigenvalues    EBANDS =     -1045.75793185
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33569795 eV

  energy without entropy =     -155.33185334  energy(sigma->0) =     -155.33377564


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      0.8278: real time      0.8327
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time     14.9128: real time     15.0263
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1543: real time      1.1615
    MIXING:  cpu time      0.1098: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     17.0162: real time     17.1425

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3849765E-03  (-0.6658208E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2867156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893722     -2.002288 electrons x Angstroem
 Tr[quadrupol]      -965.955974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243688 eV
 added-field ion interaction         16.867699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27064E-01    rms(broyden)= 0.27064E-01
  rms(prec ) = 0.32485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8880
 12.2869  8.4129  5.5060  5.5060  4.4585  4.4585  3.3670  3.1043  2.7816  2.7816
  1.6671  1.6671  2.2030  2.2030  1.0913  1.0913  1.5997  1.5627  1.5627  1.3191
  1.3191  0.5354  0.5354  0.7089  0.7089  1.0251  1.0251  0.8353  0.8353  0.2830
  0.2830  0.8135  0.0050  0.0050  0.5426  0.5426  0.0961  0.2269  0.2269  0.5731
  0.5731  0.3909  0.4615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.31235710
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.65025791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90199981
  PAW double counting   =      7165.04889790    -7181.45100836
  entropy T*S    EENTRO =        -0.00386291
  eigenvalues    EBANDS =     -1045.83133667
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33531297 eV

  energy without entropy =     -155.33145006  energy(sigma->0) =     -155.33338152


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      0.8253: real time      0.8298
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     15.2993: real time     15.4215
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1563: real time      1.1635
    MIXING:  cpu time      0.1098: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     17.3992: real time     17.5339

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1095103E-02  (-0.5652717E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2860688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891258     -1.996769 electrons x Angstroem
 Tr[quadrupol]      -965.969444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242346 eV
 added-field ion interaction         16.821206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23808E-01    rms(broyden)= 0.23808E-01
  rms(prec ) = 0.28659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8766
 10.5841  6.8718  6.6103  6.6103  4.7801  4.7801  3.3870  3.1776  2.9772  2.9772
  1.6069  1.6069  2.1188  2.1188  1.5092  1.5092  1.5899  1.5899  1.5768  1.1110
  1.1110  1.2342  1.2342  0.7015  0.7015  0.6120  0.6120  0.2828  0.2828  0.8304
  0.8304  0.0047  0.0047  0.0955  0.2071  0.5055  0.5055  0.3789  0.3789  0.6938
  0.6938  0.4518  0.5629  0.5629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.26720564
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.59836776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90473697
  PAW double counting   =      7165.48630664    -7181.88901779
  entropy T*S    EENTRO =        -0.00399260
  eigenvalues    EBANDS =     -1045.84117724
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33640807 eV

  energy without entropy =     -155.33241547  energy(sigma->0) =     -155.33441177


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      0.8317: real time      0.8368
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     15.1930: real time     15.3061
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1513: real time      1.1583
    MIXING:  cpu time      0.1072: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time     17.2868: real time     17.4127

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1153008E-02  (-0.8701817E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2845376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891032     -1.996261 electrons x Angstroem
 Tr[quadrupol]      -966.024758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242223 eV
 added-field ion interaction         16.816930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17328E-01    rms(broyden)= 0.17328E-01
  rms(prec ) = 0.20875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8626
 12.5723  5.4788  5.4788  4.2044  4.2044  3.7400  3.7400  3.0236  1.7523  1.7523
  2.6993  2.4135  2.4135  1.8679  1.8679  1.5975  1.5975  0.7612  0.7612  1.5326
  1.3096  1.3096  0.9579  0.9579  0.4619  0.4619  0.0043  0.0043  0.0411  0.2652
  0.2652  0.1588  0.6337  0.6337  0.7686  0.7686  0.6272  0.6272  0.3293  0.4599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.26305266
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.67688117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90473329
  PAW double counting   =      7165.83925830    -7182.24237586
  entropy T*S    EENTRO =        -0.00430936
  eigenvalues    EBANDS =     -1045.75663102
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33525506 eV

  energy without entropy =     -155.33094571  energy(sigma->0) =     -155.33310039


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      0.8254: real time      0.8302
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     15.3128: real time     15.4287
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.3475: real time      1.3570
    MIXING:  cpu time      0.0979: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     17.5925: real time     17.7241

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2249452E-02  (-0.3539104E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2863645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885311     -1.983445 electrons x Angstroem
 Tr[quadrupol]      -965.871914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239123 eV
 added-field ion interaction         16.708962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25342E-01    rms(broyden)= 0.25342E-01
  rms(prec ) = 0.30613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
 10.8119  7.8882  5.6869  3.9500  3.9500  3.2116  3.2116  1.6130  1.6130  3.2047
  2.0994  2.0994  2.7218  2.5901  2.5176  1.6760  1.5805  1.5805  0.8168  0.8168
  1.2398  1.2398  1.0225  1.0225  0.4353  0.4353  0.8168  0.8168  0.8359  0.6706
  0.6706  0.4979  0.4979  0.2341  0.2341  0.0046  0.0046  0.0482  0.5376  0.1897
  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.15818487
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.16661156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91142802
  PAW double counting   =      7166.15537169    -7182.55918016
  entropy T*S    EENTRO =        -0.00384809
  eigenvalues    EBANDS =     -1046.17074736
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33750452 eV

  energy without entropy =     -155.33365642  energy(sigma->0) =     -155.33558047


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      0.8246: real time      0.8297
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     14.7646: real time     14.8965
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1550: real time      1.1636
    MIXING:  cpu time      0.1050: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time     16.8576: real time     17.0048

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.9291789E-03  (-0.7152523E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2839523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885617     -1.984130 electrons x Angstroem
 Tr[quadrupol]      -965.981453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239288 eV
 added-field ion interaction         16.714729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14770E-01    rms(broyden)= 0.14770E-01
  rms(prec ) = 0.17747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
 10.2045 10.2045  4.5327  4.5327  3.6471  3.6471  3.2512  2.9354  2.9354  1.6235
  1.6235  2.6113  2.5256  1.7625  1.7625  1.1647  1.1647  1.6791  1.6791  1.6329
  1.2536  1.2536  0.6808  0.6808  1.0476  1.0476  0.8173  0.8173  0.8359  0.6239
  0.6239  0.2280  0.2280  0.0006  0.0050  0.0284  0.1398  0.5367  0.5367  0.3650
  0.5337  0.6075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.16378711
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.56317013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91005396
  PAW double counting   =      7166.16365539    -7182.56755706
  entropy T*S    EENTRO =        -0.00437404
  eigenvalues    EBANDS =     -1045.77686865
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33657534 eV

  energy without entropy =     -155.33220130  energy(sigma->0) =     -155.33438832


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      0.8254: real time      0.8307
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     15.0290: real time     15.1475
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1560: real time      1.1631
    MIXING:  cpu time      0.1075: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time     17.1333: real time     17.2648

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.8249631E-04  (-0.4157589E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2834412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885405     -1.983655 electrons x Angstroem
 Tr[quadrupol]      -966.016883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239174 eV
 added-field ion interaction         16.710733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12723E-01    rms(broyden)= 0.12723E-01
  rms(prec ) = 0.15185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7651
 10.9625  6.2877  4.6243  4.6243  3.8170  3.8170  2.1503  3.2459  2.9625  2.9625
  2.5850  2.5850  1.8000  1.8000  1.2503  1.2503  1.6669  1.6669  0.7144  1.5242
  1.4434  0.7906  0.7906  1.1294  1.0596  1.0596  0.8253  0.8253  0.8370  0.6082
  0.6082  0.1054  0.0065  0.0065  0.2187  0.2187  0.6566  0.6566  0.1809  0.1809
  0.5505  0.4222  0.4222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.15990523
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.84234237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91192230
  PAW double counting   =      7166.16915337    -7182.57325698
  entropy T*S    EENTRO =        -0.00447768
  eigenvalues    EBANDS =     -1045.49545980
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33665783 eV

  energy without entropy =     -155.33218016  energy(sigma->0) =     -155.33441900


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      0.8262: real time      0.8309
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     15.0494: real time     15.1645
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1545: real time      1.1615
    MIXING:  cpu time      0.1117: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time     17.1509: real time     17.2784

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3534660E-03  (-0.2033337E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2841982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885198     -1.983191 electrons x Angstroem
 Tr[quadrupol]      -966.014404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239062 eV
 added-field ion interaction         16.706821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15882E-01    rms(broyden)= 0.15882E-01
  rms(prec ) = 0.19098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8589
 12.8360  6.9552  3.9649  4.4982  4.4982  3.3999  3.3999  3.3836  3.2592  3.2592
  2.6870  2.5388  1.9894  1.9894  1.7710  1.7710  1.4050  1.4050  0.6545  1.6449
  0.7713  0.7713  1.2520  1.2520  0.8611  0.8611  0.7959  0.7959  0.0141  0.0057
  0.0057  0.2264  0.2264  0.1166  0.8725  0.8725  0.8250  0.8250  0.6798  0.6798
  0.4354  0.4354  0.3259  0.5732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.15610551
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.90249150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91374005
  PAW double counting   =      7166.24676669    -7182.65096745
  entropy T*S    EENTRO =        -0.00433737
  eigenvalues    EBANDS =     -1045.43372531
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33701130 eV

  energy without entropy =     -155.33267393  energy(sigma->0) =     -155.33484262


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      0.8262: real time      0.8310
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     14.6276: real time     14.7444
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1611: real time      1.1703
    MIXING:  cpu time      0.1023: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     16.7270: real time     16.8584

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3141104E-03  (-0.1174574E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2838196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886656     -1.986458 electrons x Angstroem
 Tr[quadrupol]      -966.022993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239850 eV
 added-field ion interaction         16.734344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14387E-01    rms(broyden)= 0.14387E-01
  rms(prec ) = 0.17232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8454
 11.6369  6.0935  5.8557  5.8557  4.8937  3.5744  2.8868  2.0750  2.0750  2.3591
  2.2765  2.2765  1.8718  1.8718  1.5045  1.5045  1.0353  1.0353  1.4847  1.4847
  0.4148  0.8021  0.8021  0.9981  0.9981  0.9138  0.9138  0.6598  0.6598  0.0060
  0.0060  0.0458  0.2157  0.2157  0.3213  0.3213  0.3554  0.3554  0.5321  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18284036
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.96365231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91214010
  PAW double counting   =      7166.24384302    -7182.64789539
  entropy T*S    EENTRO =        -0.00441307
  eigenvalues    EBANDS =     -1045.39745798
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33669719 eV

  energy without entropy =     -155.33228412  energy(sigma->0) =     -155.33449065


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      0.8269: real time      0.8315
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     14.6360: real time     14.7503
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1574: real time      1.1645
    MIXING:  cpu time      0.1008: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time     16.7301: real time     16.8567

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.6229405E-04  (-0.5714160E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2825488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885894     -1.984750 electrons x Angstroem
 Tr[quadrupol]      -966.020447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239438 eV
 added-field ion interaction         16.719959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95041E-02    rms(broyden)= 0.95041E-02
  rms(prec ) = 0.11055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8524
 11.5422  5.9412  5.9577  5.9577  4.8987  3.4177  3.4177  3.0536  1.1802  2.4585
  2.0478  2.0478  1.9957  1.9957  1.4820  1.4820  1.5155  1.5155  1.5544  0.9934
  0.9934  0.7031  0.7031  1.1701  1.1701  0.9020  0.9020  0.0271  0.0067  0.0067
  0.1953  0.1953  0.3365  0.3365  0.7166  0.7166  0.3357  0.3531  0.5655  0.5655
  0.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.16886750
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.19168637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91476732
  PAW double counting   =      7166.24879390    -7182.65307178
  entropy T*S    EENTRO =        -0.00466576
  eigenvalues    EBANDS =     -1045.15766237
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33675948 eV

  energy without entropy =     -155.33209372  energy(sigma->0) =     -155.33442660


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      0.8260: real time      0.8311
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     13.9859: real time     14.1178
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1546: real time      1.1621
    MIXING:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     16.0758: real time     16.2209

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1359514E-03  (-0.2247879E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2824446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886723     -1.986608 electrons x Angstroem
 Tr[quadrupol]      -966.054031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239886 eV
 added-field ion interaction         16.735608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93129E-02    rms(broyden)= 0.93129E-02
  rms(prec ) = 0.10773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7933
 11.4710  5.8870  5.8870  4.6067  2.7320  2.7320  3.7871  3.7871  3.0089  2.4132
  2.0265  2.0265  2.0696  2.0696  1.4817  1.4817  1.5024  1.5024  1.4898  1.1604
  1.1604  1.0651  1.0651  0.7231  0.7231  0.8760  0.8760  0.9831  0.4642  0.4642
  0.0084  0.0084  0.2084  0.2084  0.0904  0.0904  0.8561  0.4015  0.4015  0.4513
  0.4513  0.6198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18406844
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.33896692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91443905
  PAW double counting   =      7166.27505775    -7182.67931226
  entropy T*S    EENTRO =        -0.00468242
  eigenvalues    EBANDS =     -1045.02512526
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33662353 eV

  energy without entropy =     -155.33194111  energy(sigma->0) =     -155.33428232


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      0.8304: real time      0.8351
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     12.3657: real time     12.4658
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1507: real time      1.1584
    MIXING:  cpu time      0.1095: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time     14.4610: real time     14.5742

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3719828E-04  (-0.4000312E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2822634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886522     -1.986159 electrons x Angstroem
 Tr[quadrupol]      -966.053426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239778 eV
 added-field ion interaction         16.731825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87476E-02    rms(broyden)= 0.87476E-02
  rms(prec ) = 0.10023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8151
 12.0087  5.9900  5.9900  3.2697  3.2697  4.7465  3.7417  3.7417  3.0677  2.4816
  1.8635  1.8635  2.1062  2.1062  1.4801  1.4801  1.2892  1.2892  1.5216  1.5216
  1.4863  1.1561  1.1561  0.7683  0.7683  0.5081  0.5081  0.9812  0.8671  0.8671
  0.0142  0.0142  0.0155  0.2209  0.2209  0.8643  0.1620  0.2489  0.3939  0.3939
  0.4493  0.5474  0.6104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18039305
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.36807073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91495011
  PAW double counting   =      7166.28546509    -7182.68975775
  entropy T*S    EENTRO =        -0.00471769
  eigenvalues    EBANDS =     -1044.99282089
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33666073 eV

  energy without entropy =     -155.33194305  energy(sigma->0) =     -155.33430189


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      0.8266: real time      0.8312
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     11.9169: real time     12.0131
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1585: real time      1.1661
    MIXING:  cpu time      0.1099: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time     14.0216: real time     14.1306

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.6040101E-04  (-0.3212003E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2823632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886700     -1.986556 electrons x Angstroem
 Tr[quadrupol]      -966.061226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239874 eV
 added-field ion interaction         16.735171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90795E-02    rms(broyden)= 0.90795E-02
  rms(prec ) = 0.10452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7375
 10.8285  6.0456  6.0456  4.2140  4.2140  3.7980  3.0585  2.0597  2.0597  1.2983
  1.2983  2.1830  2.1830  2.4264  2.1307  2.1307  1.1367  1.1367  1.5412  1.3281
  1.3281  1.3376  1.3376  0.7387  0.7387  0.9814  0.9814  0.9640  0.9640  0.8602
  0.8602  0.0018  0.0018  0.0704  0.1857  0.1857  0.4415  0.4415  0.1918  0.3804
  0.5695  0.5695  0.6587  0.5422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18364407
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.40820958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91483699
  PAW double counting   =      7166.29813580    -7182.70240953
  entropy T*S    EENTRO =        -0.00470213
  eigenvalues    EBANDS =     -1044.95579403
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33660033 eV

  energy without entropy =     -155.33189820  energy(sigma->0) =     -155.33424926


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      0.8269: real time      0.8315
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     12.0652: real time     12.1675
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1516: real time      1.1599
    MIXING:  cpu time      0.1054: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     14.1568: real time     14.2728

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.4838239E-04  (-0.2256349E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2823963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886829     -1.986845 electrons x Angstroem
 Tr[quadrupol]      -966.069040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239943 eV
 added-field ion interaction         16.737604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92251E-02    rms(broyden)= 0.92251E-02
  rms(prec ) = 0.10633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6749
  7.2214  5.4429  5.4429  3.4555  3.4555  3.5030  3.5030  3.1794  3.1794  2.8484
  2.4601  2.4601  0.9972  0.9972  1.9364  1.5020  0.9563  0.9563  1.2234  1.2234
  1.0690  1.0690  1.0818  1.0818  0.0080  0.0080  0.0649  0.0649  0.6299  0.6299
  0.2402  0.2402  0.9029  0.6005  0.6005  0.7417  0.6666  0.5631  0.4467  0.3405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18600636
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.44635920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91476057
  PAW double counting   =      7166.30392136    -7182.70818322
  entropy T*S    EENTRO =        -0.00469681
  eigenvalues    EBANDS =     -1044.91989909
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33655195 eV

  energy without entropy =     -155.33185514  energy(sigma->0) =     -155.33420354


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      0.8318: real time      0.8379
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time     15.0182: real time     15.1464
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1576: real time      1.1646
    MIXING:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     17.1196: real time     17.2616

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.4115120E-03  (-0.5958993E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2817568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883950     -1.980396 electrons x Angstroem
 Tr[quadrupol]      -966.053354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238388 eV
 added-field ion interaction         16.683274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78448E-02    rms(broyden)= 0.78448E-02
  rms(prec ) = 0.85925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6942
  7.9768  5.9899  5.9899  3.6664  3.6664  3.2441  3.2441  3.3200  3.3200  2.8712
  2.3597  2.3597  0.9578  0.9578  1.7726  1.3998  1.3998  1.1841  1.1841  1.2431
  1.0758  1.0758  0.7242  0.7242  0.7905  0.7905  0.5849  0.5849  0.0604  0.0208
  0.0050  0.0511  0.3030  0.3030  0.8980  0.8163  0.7151  0.6142  0.4437  0.4437
  0.3290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13323160
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.61620371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91995949
  PAW double counting   =      7166.63748668    -7183.04223772
  entropy T*S    EENTRO =        -0.00483045
  eigenvalues    EBANDS =     -1044.70226744
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33696346 eV

  energy without entropy =     -155.33213301  energy(sigma->0) =     -155.33454824


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      0.8360: real time      0.8406
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     15.7198: real time     15.8512
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1486: real time      1.1598
    MIXING:  cpu time      0.1050: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     17.8169: real time     17.9650

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2171152E-03  (-0.5449073E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2830347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882525     -1.977204 electrons x Angstroem
 Tr[quadrupol]      -965.990217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237620 eV
 added-field ion interaction         16.656384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11504E-01    rms(broyden)= 0.11503E-01
  rms(prec ) = 0.13543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7733
  9.9803  7.3098  7.3098  4.0345  3.2073  3.2073  3.2661  2.8841  2.8841  2.8705
  2.4432  2.4432  1.8904  1.8904  0.7376  0.7376  0.8520  0.8520  1.1733  1.1733
  1.2191  1.2191  1.1086  1.1086  0.9344  0.9344  0.1990  0.1990  0.0083  0.0083
  0.0089  0.8156  0.8156  0.6857  0.6857  0.6145  0.6145  0.6294  0.3589  0.3589
  0.3233  0.4797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10711016
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.44857046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92230926
  PAW double counting   =      7166.69027864    -7183.09511709
  entropy T*S    EENTRO =        -0.00463490
  eigenvalues    EBANDS =     -1044.84645426
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33718057 eV

  energy without entropy =     -155.33254567  energy(sigma->0) =     -155.33486312


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      0.8335: real time      0.8396
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     15.1545: real time     15.2789
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1544: real time      1.1628
    MIXING:  cpu time      0.1055: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time     17.2603: real time     17.3999

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.7155243E-04  (-0.3281584E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2827066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883222     -1.978764 electrons x Angstroem
 Tr[quadrupol]      -966.004350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237996 eV
 added-field ion interaction         16.669526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10240E-01    rms(broyden)= 0.10240E-01
  rms(prec ) = 0.11928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8305
 12.8567  7.6909  5.7826  5.3390  3.0908  3.0908  3.2664  3.0119  2.8742  2.4989
  2.4989  1.8150  1.8150  2.1218  1.8613  1.8613  0.9238  0.9238  1.1818  1.1818
  0.7720  0.7720  0.0843  0.0843  0.0040  0.0040  0.2516  0.2516  1.0522  1.0522
  0.9000  0.9000  0.5312  0.5312  0.8077  0.8077  0.8568  0.8568  0.3211  0.6558
  0.4310  0.5491  0.5491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.11987635
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.60958405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92288209
  PAW double counting   =      7166.61536231    -7183.02013221
  entropy T*S    EENTRO =        -0.00472622
  eigenvalues    EBANDS =     -1044.69868538
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33710902 eV

  energy without entropy =     -155.33238280  energy(sigma->0) =     -155.33474591


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      0.8340: real time      0.8395
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     12.1743: real time     12.2961
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1511: real time      1.1597
    MIXING:  cpu time      0.1143: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     14.2816: real time     14.4184

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2135772E-04  (-0.9564183E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2828682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883170     -1.978649 electrons x Angstroem
 Tr[quadrupol]      -966.012385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237968 eV
 added-field ion interaction         16.668558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10881E-01    rms(broyden)= 0.10881E-01
  rms(prec ) = 0.12754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8533
 14.3863  7.8521  5.1911  5.1911  2.2454  3.2367  3.2367  3.2790  2.8486  2.8486
  2.4723  2.4723  1.7633  1.7633  2.1136  1.7944  1.7944  1.5165  1.2480  1.2480
  0.3599  0.7341  0.7341  1.1264  0.9856  0.9856  0.7904  0.7904  0.2040  0.2040
  0.0091  0.0091  0.1066  0.1066  0.5555  0.5555  0.8462  0.8462  0.7096  0.7096
  0.5623  0.4373  0.3129  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.11893629
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.56883286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92242389
  PAW double counting   =      7166.64579192    -7183.05058087
  entropy T*S    EENTRO =        -0.00467925
  eigenvalues    EBANDS =     -1044.73808758
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33713038 eV

  energy without entropy =     -155.33245113  energy(sigma->0) =     -155.33479075


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      0.8328: real time      0.8384
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     12.4493: real time     12.5519
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1538: real time      1.1610
    MIXING:  cpu time      0.1018: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time     14.5471: real time     14.6631

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.6463745E-04  (-0.5410203E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2832419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882639     -1.977458 electrons x Angstroem
 Tr[quadrupol]      -966.001003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237682 eV
 added-field ion interaction         16.658525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12331E-01    rms(broyden)= 0.12331E-01
  rms(prec ) = 0.14604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8207
  8.3129  8.3129  6.8208  4.7081  3.4211  3.4211  2.9854  2.9854  2.8123  2.0638
  2.0638  2.2427  2.2427  1.9979  1.9979  1.6365  1.6365  0.9559  0.9559  1.1266
  1.1266  0.3367  0.9964  0.8470  0.8470  0.7718  0.7718  0.6088  0.6088  0.2919
  0.2919  0.0588  0.0588  0.0142  0.0142  0.7198  0.4540  0.4540  0.5102  0.3457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10918991
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.43550607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92210616
  PAW double counting   =      7166.67495561    -7183.07977965
  entropy T*S    EENTRO =        -0.00459137
  eigenvalues    EBANDS =     -1044.86146769
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33719502 eV

  energy without entropy =     -155.33260364  energy(sigma->0) =     -155.33489933


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      0.8351: real time      0.8400
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     13.9614: real time     14.0691
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1505: real time      1.1585
    MIXING:  cpu time      0.1026: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     16.0570: real time     16.1784

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4902932E-04  (-0.8113852E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2833414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881935     -1.975882 electrons x Angstroem
 Tr[quadrupol]      -966.005264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237303 eV
 added-field ion interaction         16.645248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12708E-01    rms(broyden)= 0.12708E-01
  rms(prec ) = 0.15120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8357
 10.0335  7.7287  7.1565  4.7357  3.3927  3.3927  3.0084  2.9085  2.7814  2.1026
  2.1026  2.2334  2.2334  1.9427  1.9427  1.3928  1.3928  1.2874  1.2874  1.0081
  1.0081  1.2084  0.3087  0.6936  0.6936  0.8215  0.8215  0.8241  0.8241  0.6827
  0.6827  0.0049  0.0049  0.1166  0.1166  0.2884  0.2884  0.5475  0.5475  0.3581
  0.3581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.09629171
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.28797696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92081549
  PAW double counting   =      7166.58986808    -7182.99472832
  entropy T*S    EENTRO =        -0.00454001
  eigenvalues    EBANDS =     -1044.99487212
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33724405 eV

  energy without entropy =     -155.33270403  energy(sigma->0) =     -155.33497404


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      0.8325: real time      0.8380
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     14.8918: real time     15.0073
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1554: real time      1.1630
    MIXING:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     16.9914: real time     17.1208

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1627082E-03  (-0.2761351E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2844735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880170     -1.971927 electrons x Angstroem
 Tr[quadrupol]      -965.997628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236354 eV
 added-field ion interaction         16.611928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17577E-01    rms(broyden)= 0.17577E-01
  rms(prec ) = 0.21140E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8235
  9.9284  7.6661  7.0743  4.8490  3.4230  3.4230  3.1757  2.7746  2.7746  1.9277
  1.9277  2.4226  2.4226  1.8177  1.8177  1.8011  1.8011  1.2488  1.2488  0.9363
  0.9363  0.3089  1.1543  0.8182  0.8182  0.9010  0.9010  0.8229  0.8229  0.6889
  0.6889  0.3193  0.3193  0.0058  0.0058  0.1242  0.1242  0.6070  0.5246  0.5246
  0.3549  0.3549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.06392074
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.02564761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92043672
  PAW double counting   =      7166.59625930    -7183.00117009
  entropy T*S    EENTRO =        -0.00428642
  eigenvalues    EBANDS =     -1045.22481748
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33740675 eV

  energy without entropy =     -155.33312034  energy(sigma->0) =     -155.33526355


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      0.8335: real time      0.8382
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     11.9390: real time     12.0278
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1504: real time      1.1583
    MIXING:  cpu time      0.1081: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time     14.0410: real time     14.1430

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.6401202E-04  (-0.6176301E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2844434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880007     -1.971562 electrons x Angstroem
 Tr[quadrupol]      -966.007992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236266 eV
 added-field ion interaction         16.608858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17404E-01    rms(broyden)= 0.17404E-01
  rms(prec ) = 0.20933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8605
 10.4924  8.4253  7.1324  4.7508  3.3977  3.3977  3.5989  2.1586  2.1586  2.7646
  2.7646  2.6087  2.6087  1.8614  1.8614  1.7199  1.7199  0.9992  0.9992  0.2955
  1.2953  0.8855  0.8855  1.0316  1.0316  0.9448  0.9448  0.7317  0.7317  0.2963
  0.2963  0.0060  0.0060  0.1068  0.1068  0.8301  0.8301  0.6911  0.6911  0.6143
  0.6143  0.3574  0.3574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.06093790
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.04801274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92015831
  PAW double counting   =      7166.60788418    -7183.01272011
  entropy T*S    EENTRO =        -0.00429433
  eigenvalues    EBANDS =     -1045.19919404
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33734274 eV

  energy without entropy =     -155.33304841  energy(sigma->0) =     -155.33519558


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      0.8340: real time      0.8385
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     13.8056: real time     13.9129
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1585: real time      1.1657
    MIXING:  cpu time      0.1116: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time     15.9189: real time     16.0386

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3161580E-03  (-0.5052653E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2862994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877278     -1.965447 electrons x Angstroem
 Tr[quadrupol]      -965.983144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234803 eV
 added-field ion interaction         16.557341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25941E-01    rms(broyden)= 0.25941E-01
  rms(prec ) = 0.31284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
 11.0733  8.2719  7.3278  4.7532  3.6495  3.4446  3.4446  2.7611  2.7611  2.5868
  2.5868  1.9835  1.9835  1.8994  1.8994  1.2059  1.2059  1.5333  1.5333  1.2591
  1.2591  1.3137  0.2893  0.6739  0.6739  1.0742  1.0742  0.7425  0.7425  0.2890
  0.2890  0.0075  0.0075  0.1228  0.1228  0.7640  0.7640  0.7899  0.7899  0.7641
  0.5149  0.5149  0.3448  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.01088430
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.54143017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91878222
  PAW double counting   =      7166.69048110    -7183.09524591
  entropy T*S    EENTRO =        -0.00381919
  eigenvalues    EBANDS =     -1045.65520932
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33765890 eV

  energy without entropy =     -155.33383971  energy(sigma->0) =     -155.33574930


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      0.8397: real time      0.8446
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     13.6919: real time     13.7977
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1499: real time      1.1568
    MIXING:  cpu time      0.1103: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time     15.7966: real time     15.9148

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2546696E-04  (-0.1396114E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2863713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877159     -1.965181 electrons x Angstroem
 Tr[quadrupol]      -965.954493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234739 eV
 added-field ion interaction         16.555102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26273E-01    rms(broyden)= 0.26273E-01
  rms(prec ) = 0.31689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7175
  9.3538  6.0322  4.5276  2.4980  2.4980  3.3146  3.3146  3.0712  2.5468  2.5468
  1.7755  1.7755  0.7643  2.0498  2.0498  1.5341  1.5341  1.3758  1.3758  1.6357
  1.4241  1.2465  1.2465  0.9086  0.9086  0.0013  0.0129  0.1404  0.1404  0.9565
  0.6754  0.6754  0.7634  0.7634  0.7189  0.7189  0.4379  0.4379  0.4734  0.4734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.00870845
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.38624275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91820498
  PAW double counting   =      7166.68182264    -7183.08654783
  entropy T*S    EENTRO =        -0.00379064
  eigenvalues    EBANDS =     -1045.80773729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33768437 eV

  energy without entropy =     -155.33389373  energy(sigma->0) =     -155.33578905


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      0.8361: real time      0.8409
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     15.4129: real time     15.5492
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1584: real time      1.1667
    MIXING:  cpu time      0.0996: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     17.5164: real time     17.6664

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.8831636E-05  (-0.2466162E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2856387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875284     -1.960981 electrons x Angstroem
 Tr[quadrupol]      -965.988073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233737 eV
 added-field ion interaction         16.519721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23444E-01    rms(broyden)= 0.23444E-01
  rms(prec ) = 0.28230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6856
  8.8320  6.3459  4.5479  2.2237  2.2237  2.8045  2.8045  3.0359  2.7837  2.5631
  2.5631  0.8615  1.7961  1.7961  1.8838  1.8838  1.7848  1.7848  1.2481  1.2481
  1.0133  1.0133  1.2374  1.2374  1.1579  1.1579  0.8993  0.8993  0.0016  0.0126
  0.1399  0.1399  0.5003  0.5003  0.7622  0.7622  0.7155  0.7155  0.3801  0.3801
  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.97433055
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.06930876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91808685
  PAW double counting   =      7166.66478397    -7183.06979940
  entropy T*S    EENTRO =        -0.00392576
  eigenvalues    EBANDS =     -1046.08975873
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33769320 eV

  energy without entropy =     -155.33376744  energy(sigma->0) =     -155.33573032


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      0.8375: real time      0.8431
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time     13.8188: real time     13.9226
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1497: real time      1.1566
    MIXING:  cpu time      0.1086: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time     15.9250: real time     16.0420

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.2094496E-03  (-0.3581817E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2850116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875817     -1.962175 electrons x Angstroem
 Tr[quadrupol]      -966.061385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234022 eV
 added-field ion interaction         16.529782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20559E-01    rms(broyden)= 0.20559E-01
  rms(prec ) = 0.24712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6734
 10.0056  4.6000  4.6000  1.7920  3.4768  3.4768  2.9566  2.9566  1.5129  1.5129
  2.6685  2.6685  1.6034  1.6034  2.0902  1.9121  1.9121  1.3350  1.3350  1.5818
  0.9667  0.9667  1.2992  1.2267  1.2267  1.0604  1.0604  0.0032  0.0192  0.0925
  0.0925  1.0508  0.3584  0.3584  0.3544  0.5171  0.5171  0.4504  0.7325  0.7325
  0.8092  0.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.98410597
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.27192307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91805738
  PAW double counting   =      7166.66435595    -7183.06935646
  entropy T*S    EENTRO =        -0.00408254
  eigenvalues    EBANDS =     -1045.89653907
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33748375 eV

  energy without entropy =     -155.33340121  energy(sigma->0) =     -155.33544248


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      0.8370: real time      0.8425
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     12.4411: real time     12.5547
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1548: real time      1.1629
    MIXING:  cpu time      0.1052: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time     14.5471: real time     14.6753

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4461201E-05  (-0.1590495E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2850209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875781     -1.962094 electrons x Angstroem
 Tr[quadrupol]      -966.061044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234003 eV
 added-field ion interaction         16.529096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20582E-01    rms(broyden)= 0.20582E-01
  rms(prec ) = 0.24743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6412
  9.7149  4.4829  4.4829  1.7112  1.7112  3.5122  3.5122  3.0144  3.0144  1.4422
  2.8189  2.8189  2.1084  1.5755  1.5755  1.8215  1.8215  1.5795  1.5795  1.1059
  1.1059  1.3129  1.3129  1.0393  1.0393  1.1842  1.1842  0.0833  0.0006  0.0123
  0.1333  0.1333  0.3990  0.3990  0.9582  0.3620  0.5107  0.5107  0.4456  0.7302
  0.7302  0.7907  0.7907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.98343931
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.26253169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91804095
  PAW double counting   =      7166.66479588    -7183.06979633
  entropy T*S    EENTRO =        -0.00408097
  eigenvalues    EBANDS =     -1045.90525344
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33748821 eV

  energy without entropy =     -155.33340724  energy(sigma->0) =     -155.33544772


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      0.8430: real time      0.8474
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     10.9882: real time     11.0743
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1498: real time      1.1580
    MIXING:  cpu time      0.1122: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time     13.0995: real time     13.1991

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.3441764E-04  (-0.9348426E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2852129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875433     -1.961314 electrons x Angstroem
 Tr[quadrupol]      -966.060894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233816 eV
 added-field ion interaction         16.522523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21436E-01    rms(broyden)= 0.21436E-01
  rms(prec ) = 0.25782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7510
 10.4845  6.7037  4.3804  4.3804  3.6681  3.6681  3.6154  3.6154  2.8319  2.8319
  1.3768  1.3768  1.9212  1.8575  1.8575  1.4740  1.4740  1.6750  1.6750  1.3615
  1.3615  0.6268  0.6268  1.0391  1.0391  1.1795  1.1795  0.1300  1.0339  0.0014
  0.0122  0.1512  0.1512  0.3122  0.3122  0.7579  0.7579  0.5648  0.5648  0.5683
  0.5683  0.7566  0.5593  0.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.97705308
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.21022989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91794515
  PAW double counting   =      7166.66009145    -7183.06507812
  entropy T*S    EENTRO =        -0.00403630
  eigenvalues    EBANDS =     -1045.95116610
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33752263 eV

  energy without entropy =     -155.33348633  energy(sigma->0) =     -155.33550448


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      0.8373: real time      0.8422
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     11.5275: real time     11.6123
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1539: real time      1.1627
    MIXING:  cpu time      0.1034: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     13.6314: real time     13.7306

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.3006888E-04  (-0.6067901E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2851293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875536     -1.961545 electrons x Angstroem
 Tr[quadrupol]      -966.068012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233872 eV
 added-field ion interaction         16.524469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21034E-01    rms(broyden)= 0.21034E-01
  rms(prec ) = 0.25296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7889
 10.7013 10.7013  4.5758  2.1908  3.5317  3.0162  2.6131  2.6131  2.5248  2.5248
  2.2393  1.8802  1.8802  1.3798  1.3798  1.8515  1.7717  1.7717  0.1664  0.5101
  0.5101  0.0296  0.0078  0.0078  1.2037  0.9983  0.9983  0.1385  0.3216  0.3216
  0.7479  0.7479  1.0382  0.7678  0.7678  0.8352  0.6971  0.4547  0.5702  0.5702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.97894405
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.26892031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91810754
  PAW double counting   =      7166.64833557    -7183.05331785
  entropy T*S    EENTRO =        -0.00405920
  eigenvalues    EBANDS =     -1045.89448045
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33749256 eV

  energy without entropy =     -155.33343336  energy(sigma->0) =     -155.33546296


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      0.8541: real time      0.8592
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time     16.2721: real time     16.4165
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1527: real time      1.1605
    MIXING:  cpu time      0.1014: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time     18.3934: real time     18.5514

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1479181E-03  (-0.2417335E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2777740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875147     -1.960674 electrons x Angstroem
 Tr[quadrupol]      -966.117770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233664 eV
 added-field ion interaction         16.517135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16477E-01    rms(broyden)= 0.16476E-01
  rms(prec ) = 0.18913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8075
 15.5413  5.4684  5.4684  3.1465  3.4735  3.4735  2.6579  2.6579  2.3897  2.3897
  2.1500  2.1500  1.1484  1.1484  1.7523  1.7409  1.7409  1.5218  1.5218  1.5853
  0.2810  0.2810  0.0033  0.0033  0.4273  0.4273  0.1232  0.7096  0.7096  1.0229
  1.0229  0.3717  0.3717  0.5905  0.5905  0.8276  0.7704  0.7704  0.5540  0.5618
  0.5618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.97181748
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.04839961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92298132
  PAW double counting   =      7166.77352774    -7183.17900185
  entropy T*S    EENTRO =        -0.00522651
  eigenvalues    EBANDS =     -1045.11123713
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33764048 eV

  energy without entropy =     -155.33241397  energy(sigma->0) =     -155.33502722


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      0.8530: real time      0.8585
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     15.8599: real time     15.9975
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1585: real time      1.1656
    MIXING:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time     17.9831: real time     18.1339

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.5254984E-03  (-0.2393139E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2834745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865630     -1.939352 electrons x Angstroem
 Tr[quadrupol]      -965.817832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228610 eV
 added-field ion interaction         16.337517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14982E-01    rms(broyden)= 0.14982E-01
  rms(prec ) = 0.17650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8250
 16.9605  4.6887  4.6887  2.7118  3.4480  3.4480  1.8729  1.8729  2.8595  2.8595
  2.3732  2.3732  1.9195  1.9195  1.6499  1.6499  1.8383  1.7781  1.7781  1.5542
  1.0054  1.0054  0.5947  0.5947  1.0299  1.0299  0.0025  0.0077  0.7849  0.7849
  0.1259  0.2378  0.2378  0.3317  0.3317  0.8547  0.5695  0.5695  0.5004  0.5004
  0.6534  0.6534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.79725403
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.68189700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92182646
  PAW double counting   =      7166.91391750    -7183.31940058
  entropy T*S    EENTRO =        -0.00435730
  eigenvalues    EBANDS =     -1047.30340718
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33816598 eV

  energy without entropy =     -155.33380868  energy(sigma->0) =     -155.33598733


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      0.8534: real time      0.8580
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     15.7211: real time     15.8546
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1497: real time      1.1589
    MIXING:  cpu time      0.1103: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time     17.8426: real time     17.9907

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1116709E-04  (-0.3436978E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2759155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877402     -1.965726 electrons x Angstroem
 Tr[quadrupol]      -966.273829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234870 eV
 added-field ion interaction         16.559694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25112E-01    rms(broyden)= 0.25111E-01
  rms(prec ) = 0.29620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7931
 15.6868  4.7779  4.8868  4.8868  3.4613  3.4613  2.8005  2.8005  2.4713  2.4713
  1.9997  1.9997  1.7961  1.7961  1.1204  1.1204  1.7810  1.7810  1.8541  1.5374
  1.0002  1.0002  0.6193  0.6193  1.0353  1.0353  0.7757  0.7757  0.0040  0.0076
  0.0718  0.1058  0.2678  0.2678  0.3580  0.3580  0.5179  0.5179  0.8087  0.7049
  0.5312  0.6147  0.6147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.01317040
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41525.82901954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92306148
  PAW double counting   =      7166.86293416    -7183.26799814
  entropy T*S    EENTRO =        -0.00548478
  eigenvalues    EBANDS =     -1044.37273881
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33817714 eV

  energy without entropy =     -155.33269236  energy(sigma->0) =     -155.33543475


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




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      0.8532: real time      0.8585
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     15.1618: real time     15.2842
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1545: real time      1.1618
    MIXING:  cpu time      0.1105: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time     17.2883: real time     17.4245

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.9391255E-04  (-0.2815213E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2811263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869388     -1.947770 electrons x Angstroem
 Tr[quadrupol]      -965.993506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230598 eV
 added-field ion interaction         16.408427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73460E-02    rms(broyden)= 0.73457E-02
  rms(prec ) = 0.75874E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
 15.0010  5.5049  5.5049  3.4248  3.4704  3.4704  2.9101  2.5879  2.5879  2.3761
  2.3761  1.9631  1.9631  1.1479  1.1479  2.2429  1.7816  1.7816  1.8359  1.5689
  1.0320  1.0320  1.0458  1.0458  0.0089  0.0082  0.1165  0.1165  0.4159  0.4159
  0.1306  0.8013  0.8013  0.7512  0.7512  0.3205  0.3205  0.8689  0.5938  0.5938
  0.4841  0.4841  0.6831  0.6495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.86617490
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.59541441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92190794
  PAW double counting   =      7167.01723962    -7183.42240030
  entropy T*S    EENTRO =        -0.00481589
  eigenvalues    EBANDS =     -1046.45867317
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33808323 eV

  energy without entropy =     -155.33326734  energy(sigma->0) =     -155.33567528


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




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      0.8542: real time      0.8585
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     14.6450: real time     14.7535
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1528: real time      1.1596
    MIXING:  cpu time      0.1059: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time     16.7661: real time     16.8863

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1880253E-03  (-0.7305071E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2771927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873932     -1.957951 electrons x Angstroem
 Tr[quadrupol]      -966.193624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233015 eV
 added-field ion interaction         16.494193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19235E-01    rms(broyden)= 0.19235E-01
  rms(prec ) = 0.22351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8860
 16.8976  7.6120  4.7013  3.4108  2.9045  2.9045  3.0937  2.7001  2.7001  1.0375
  1.0375  2.2462  2.2462  1.7005  1.7005  1.2587  1.2587  1.5793  1.3337  1.3337
  0.2936  0.2936  0.0068  0.0068  0.8397  0.8397  1.0698  1.0698  0.9510  0.9510
  0.8507  0.8507  0.1892  0.2820  0.2820  0.5829  0.5829  0.6269  0.6269  0.5856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.94952408
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.92931080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92273000
  PAW double counting   =      7167.13686516    -7183.54210198
  entropy T*S    EENTRO =        -0.00529332
  eigenvalues    EBANDS =     -1045.20858249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33827126 eV

  energy without entropy =     -155.33297794  energy(sigma->0) =     -155.33562460


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




--------------------------------------- Iteration      1( 496)  ---------------------------------------


    POTLOK:  cpu time      0.8546: real time      0.8593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     15.8273: real time     15.9640
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1537: real time      1.1618
    MIXING:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     17.9460: real time     18.0965

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2146322E-04  (-0.1064132E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2779062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867302     -1.943098 electrons x Angstroem
 Tr[quadrupol]      -965.889442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229493 eV
 added-field ion interaction         16.369067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17043E-01    rms(broyden)= 0.17043E-01
  rms(prec ) = 0.19021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8615
 16.7456  7.0628  4.8259  1.6529  3.3469  2.9227  2.9227  3.0832  2.6992  2.6992
  2.2900  2.2900  2.2071  1.5937  1.5937  1.1676  1.1676  1.5971  1.5971  0.0918
  0.2502  0.2502  0.0200  0.0200  1.0705  1.0705  1.0615  1.0615  0.9473  0.9473
  0.6743  0.6743  0.1880  0.2662  0.3933  0.3933  0.7627  0.7627  0.6224  0.6224
  0.7072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.82791967
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.31817291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92645297
  PAW double counting   =      7167.35082719    -7183.75668730
  entropy T*S    EENTRO =        -0.00514718
  eigenvalues    EBANDS =     -1046.70134031
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33824979 eV

  energy without entropy =     -155.33310261  energy(sigma->0) =     -155.33567620


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




--------------------------------------- Iteration      1( 497)  ---------------------------------------


    POTLOK:  cpu time      0.8549: real time      0.8594
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     15.5795: real time     15.7101
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1503: real time      1.1576
    MIXING:  cpu time      0.1049: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     17.6963: real time     17.8394

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1663557E-04  (-0.1127846E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2777413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866935     -1.942274 electrons x Angstroem
 Tr[quadrupol]      -965.886122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229299 eV
 added-field ion interaction         16.362131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18088E-01    rms(broyden)= 0.18088E-01
  rms(prec ) = 0.20252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8938
 17.1402  8.0856  4.8662  2.9427  2.9427  3.2809  3.2809  1.0162  1.9697  1.9697
  2.6512  2.6512  2.4242  2.4242  2.0551  1.7680  1.7680  0.2169  1.0755  1.0755
  0.3835  0.3835  1.1619  1.1619  1.0587  1.0587  1.1075  1.0644  0.0091  0.0091
  0.7358  0.7358  0.6643  0.6643  0.7040  0.7040  0.5124  0.5124  0.6412  0.2715
  0.2179  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.82117864
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.05592244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92552994
  PAW double counting   =      7167.38227584    -7183.78800309
  entropy T*S    EENTRO =        -0.00516411
  eigenvalues    EBANDS =     -1046.95602600
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33823316 eV

  energy without entropy =     -155.33306904  energy(sigma->0) =     -155.33565110


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




--------------------------------------- Iteration      1( 498)  ---------------------------------------


    POTLOK:  cpu time      0.8507: real time      0.8556
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time     14.4931: real time     14.6113
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1528: real time      1.1602
    MIXING:  cpu time      0.1056: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     16.6142: real time     16.7453

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1842951E-04  (-0.3660891E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2782230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867389     -1.943292 electrons x Angstroem
 Tr[quadrupol]      -965.904061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229539 eV
 added-field ion interaction         16.370709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16230E-01    rms(broyden)= 0.16230E-01
  rms(prec ) = 0.17963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8785
 16.7855  8.2203  4.8458  3.0526  3.0526  3.2173  3.2173  2.7460  2.7460  1.9054
  1.9054  2.7332  2.5822  0.5067  0.5067  1.9559  1.8269  1.7295  1.7295  1.0535
  1.0535  0.2667  0.2667  0.0115  0.0115  1.1420  1.1420  1.1436  1.1436  0.2053
  0.2053  0.2725  0.6051  0.6051  0.9373  0.9373  0.4349  0.7668  0.7668  0.5906
  0.5906  0.6789  0.6789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.82951550
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.78543856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92437814
  PAW double counting   =      7167.44603223    -7183.85167380
  entropy T*S    EENTRO =        -0.00511427
  eigenvalues    EBANDS =     -1047.23381205
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33821473 eV

  energy without entropy =     -155.33310046  energy(sigma->0) =     -155.33565759


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




--------------------------------------- Iteration      1( 499)  ---------------------------------------


    POTLOK:  cpu time      0.8499: real time      0.8547
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     13.9579: real time     14.0761
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1514: real time      1.1582
    MIXING:  cpu time      0.1128: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time     16.0811: real time     16.2116

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.7863318E-04  (-0.1564876E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2787370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869084     -1.947089 electrons x Angstroem
 Tr[quadrupol]      -965.982036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230437 eV
 added-field ion interaction         16.402696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14158E-01    rms(broyden)= 0.14158E-01
  rms(prec ) = 0.15425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8660
 17.3113  7.0379  4.8579  3.3810  3.3810  3.0755  3.0525  3.0525  2.7324  2.7324
  1.8164  1.8164  2.2754  2.2754  2.0237  1.8377  0.4173  0.4173  1.6706  1.2410
  1.2410  0.3750  0.3750  0.0107  0.0107  0.9906  0.9906  1.1874  1.1874  1.1723
  0.1637  0.2435  0.2435  0.5275  0.5275  0.7762  0.7762  0.8113  0.8113  0.8858
  0.5213  0.5213  0.6735  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.86060465
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.65418141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92288756
  PAW double counting   =      7167.49073056    -7183.89632405
  entropy T*S    EENTRO =        -0.00505914
  eigenvalues    EBANDS =     -1047.39484962
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33829336 eV

  energy without entropy =     -155.33323422  energy(sigma->0) =     -155.33576379


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




--------------------------------------- Iteration      1( 500)  ---------------------------------------


    POTLOK:  cpu time      0.8484: real time      0.8536
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     14.2133: real time     14.3312
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1601: real time      1.1672
    MIXING:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     16.3335: real time     16.4644

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2058632E-03  (-0.1271009E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2786154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871283     -1.952017 electrons x Angstroem
 Tr[quadrupol]      -966.023933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231605 eV
 added-field ion interaction         16.444208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14356E-01    rms(broyden)= 0.14356E-01
  rms(prec ) = 0.15763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7439
  7.6126  6.9404  4.5040  3.8015  3.8015  3.2613  2.8603  2.8603  2.7789  2.3168
  2.3168  2.2018  2.2018  1.7042  1.7042  1.9041  1.4977  1.4977  0.0876  0.0876
  1.0550  1.0550  1.2371  1.2371  1.0093  1.0093  0.0627  0.2199  0.2199  0.2512
  0.5441  0.5441  0.7017  0.7017  0.7487  0.7487  0.5485  0.5485  0.6865  0.6865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.90094897
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.62430541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92241171
  PAW double counting   =      7167.41206574    -7183.81759694
  entropy T*S    EENTRO =        -0.00509666
  eigenvalues    EBANDS =     -1047.46482472
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33849922 eV

  energy without entropy =     -155.33340256  energy(sigma->0) =     -155.33595089


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




--------------------------------------- Iteration      1( 501)  ---------------------------------------


    POTLOK:  cpu time      0.8496: real time      0.8544
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     15.3156: real time     15.4330
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1494: real time      1.1577
    MIXING:  cpu time      0.1040: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time     17.4244: real time     17.5558

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1062324E-02  (-0.1438265E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2806556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893104     -2.000904 electrons x Angstroem
 Tr[quadrupol]      -966.391441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243351 eV
 added-field ion interaction         16.856042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70311E-02    rms(broyden)= 0.70310E-02
  rms(prec ) = 0.71682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7525
  7.4809  7.4809  4.3580  4.2782  3.6517  3.2489  2.9073  2.9073  2.7420  1.9166
  1.9166  2.2443  2.2443  2.3288  2.3288  1.9303  1.3885  1.3885  0.0740  0.0740
  1.0759  1.0759  1.1981  1.1981  1.0689  1.0689  0.8333  0.8333  0.0588  0.1770
  0.4706  0.4706  0.2613  0.7064  0.7064  0.6620  0.6620  0.7697  0.5599  0.5599
  0.5459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.30103696
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.76311998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90492117
  PAW double counting   =      7168.09039631    -7184.49444339
  entropy T*S    EENTRO =        -0.00481855
  eigenvalues    EBANDS =     -1048.71143215
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33956155 eV

  energy without entropy =     -155.33474300  energy(sigma->0) =     -155.33715227


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




--------------------------------------- Iteration      1( 502)  ---------------------------------------


    POTLOK:  cpu time      0.8460: real time      0.8516
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     14.7483: real time     14.8756
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1557: real time      1.1633
    MIXING:  cpu time      0.1027: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     16.8620: real time     17.0032

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4609761E-03  (-0.3536296E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2802369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.895412     -2.006076 electrons x Angstroem
 Tr[quadrupol]      -966.204303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244611 eV
 added-field ion interaction         16.899608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76704E-02    rms(broyden)= 0.76704E-02
  rms(prec ) = 0.78682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7510
  8.0873  7.2450  4.3669  3.8344  3.8344  3.3181  2.8823  2.8823  2.8710  2.1178
  2.1178  2.2295  2.2295  2.2907  2.2907  2.1877  1.3997  1.3997  1.1880  1.1880
  0.0187  0.0961  0.0961  1.1677  1.1677  0.9279  0.9279  1.0223  1.0223  0.2840
  0.2840  0.2709  0.7373  0.7373  0.4942  0.4942  0.6737  0.6737  0.7024  0.7024
  0.5409  0.5409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34334376
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.40741686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.90786163
  PAW double counting   =      7167.94263528    -7184.34665243
  entropy T*S    EENTRO =        -0.00490664
  eigenvalues    EBANDS =     -1049.11278534
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34002252 eV

  energy without entropy =     -155.33511589  energy(sigma->0) =     -155.33756921


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




--------------------------------------- Iteration      1( 503)  ---------------------------------------


    POTLOK:  cpu time      0.8486: real time      0.8542
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     16.0315: real time     16.1535
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1518: real time      1.1604
    MIXING:  cpu time      0.1098: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     18.1480: real time     18.2848

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3406889E-04  (-0.1434800E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2789580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893266     -2.001266 electrons x Angstroem
 Tr[quadrupol]      -966.267264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243439 eV
 added-field ion interaction         16.859094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10669E-01    rms(broyden)= 0.10669E-01
  rms(prec ) = 0.11900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7615
  8.7584  6.7311  4.4902  4.0309  4.0309  3.2792  2.8387  2.8387  2.9384  2.0698
  2.0698  2.2355  2.2355  2.3371  2.3371  2.2656  0.1408  1.5039  1.5039  0.0675
  1.3181  1.3181  1.1815  1.1815  0.0866  0.0866  0.9312  0.9312  0.2620  0.3017
  0.5006  0.5006  0.6872  0.6872  0.7160  0.7160  0.5345  0.5345  0.7420  0.7420
  1.0857  1.0857  0.9123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.30400052
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.08236690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91147493
  PAW double counting   =      7167.77540114    -7184.17958430
  entropy T*S    EENTRO =        -0.00507602
  eigenvalues    EBANDS =     -1048.40173592
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33998846 eV

  energy without entropy =     -155.33491243  energy(sigma->0) =     -155.33745044


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




--------------------------------------- Iteration      1( 504)  ---------------------------------------


    POTLOK:  cpu time      0.8460: real time      0.8504
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     16.3753: real time     16.5041
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1639: real time      1.1719
    MIXING:  cpu time      0.1100: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time     18.5050: real time     18.6469

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2295352E-04  (-0.7619378E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2780265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890861     -1.995879 electrons x Angstroem
 Tr[quadrupol]      -966.369424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242130 eV
 added-field ion interaction         16.813710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14420E-01    rms(broyden)= 0.14420E-01
  rms(prec ) = 0.16672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7535
  7.8825  7.8825  4.4795  4.0044  4.0044  3.3073  3.0238  2.8206  2.8206  2.5016
  2.0622  2.0622  2.2406  2.2406  2.1572  2.1572  1.7295  1.7295  1.3455  1.3455
  1.1467  1.1467  0.0789  0.0789  0.0557  0.3757  0.3757  1.1746  1.1746  0.8918
  0.8918  0.7419  0.7419  0.7923  0.7923  0.2743  0.3403  0.8230  0.5545  0.5545
  0.6047  0.6047  0.5704  0.5704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.25992621
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.49082793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91385755
  PAW double counting   =      7167.74283759    -7184.14715734
  entropy T*S    EENTRO =        -0.00519928
  eigenvalues    EBANDS =     -1047.95130039
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33996550 eV

  energy without entropy =     -155.33476622  energy(sigma->0) =     -155.33736586


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




--------------------------------------- Iteration      1( 505)  ---------------------------------------


    POTLOK:  cpu time      0.8447: real time      0.8494
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     15.8417: real time     15.9780
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1519: real time      1.1605
    MIXING:  cpu time      0.1043: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     17.9507: real time     18.1013

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.4867765E-04  (-0.4202056E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2776265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890333     -1.994696 electrons x Angstroem
 Tr[quadrupol]      -966.384174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241844 eV
 added-field ion interaction         16.803747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16094E-01    rms(broyden)= 0.16094E-01
  rms(prec ) = 0.18766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  8.7694  8.7694  3.5763  3.5763  3.0518  3.0518  3.1185  2.6559  2.6559  2.4254
  2.4254  2.4029  1.7935  1.7935  1.9174  1.8239  1.6907  1.6907  1.2233  1.2233
  0.0111  0.1894  0.1894  1.3035  0.8597  0.8597  0.6027  0.6027  0.2925  0.3195
  0.4426  0.4426  0.6416  0.6416  0.9603  0.8648  0.8648  0.5179  0.6014  0.7321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.25024975
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55347689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91570315
  PAW double counting   =      7167.68720658    -7184.09154459
  entropy T*S    EENTRO =        -0.00526953
  eigenvalues    EBANDS =     -1047.88078073
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.34001418 eV

  energy without entropy =     -155.33474465  energy(sigma->0) =     -155.33737941


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




--------------------------------------- Iteration      1( 506)  ---------------------------------------


    POTLOK:  cpu time      0.8436: real time      0.8492
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     14.7386: real time     14.8760
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1525: real time      1.1618
    MIXING:  cpu time      0.1007: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time     16.8432: real time     16.9963

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.5049693E-03  (-0.2623286E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2791470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886895     -1.986993 electrons x Angstroem
 Tr[quadrupol]      -966.330475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239979 eV
 added-field ion interaction         16.738851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95305E-02    rms(broyden)= 0.95305E-02
  rms(prec ) = 0.10620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8092
  8.5243  7.6748  4.8450  4.8450  3.1693  2.9742  2.9392  2.6340  2.6340  2.4000
  2.4000  2.3368  2.1113  2.0976  1.6723  1.6723  1.8452  1.5748  1.5748  1.2689
  1.2689  0.0112  0.1647  0.1647  0.8463  0.8463  1.0749  0.2813  0.6385  0.6385
  0.9741  0.3963  0.4797  0.4797  0.6578  0.6578  0.4933  0.8707  0.6995  0.6995
  0.6377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18721799
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.67153355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91331192
  PAW double counting   =      7167.88178443    -7184.28587881
  entropy T*S    EENTRO =        -0.00502199
  eigenvalues    EBANDS =     -1048.69728728
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33950921 eV

  energy without entropy =     -155.33448722  energy(sigma->0) =     -155.33699821


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




--------------------------------------- Iteration      1( 507)  ---------------------------------------


    POTLOK:  cpu time      0.8512: real time      0.8569
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     15.1471: real time     15.2988
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1457: real time      1.1552
    MIXING:  cpu time      0.1050: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time     17.2572: real time     17.4249

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2133566E-03  (-0.9686715E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2793009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884595     -1.981841 electrons x Angstroem
 Tr[quadrupol]      -966.358081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238736 eV
 added-field ion interaction         16.695448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82428E-02    rms(broyden)= 0.82428E-02
  rms(prec ) = 0.92702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8139
  8.4996  7.9797  4.8892  4.8892  3.4620  3.0199  2.7395  2.7395  2.7431  2.6688
  2.3405  2.3190  2.1104  1.9125  1.6740  1.6740  1.6832  1.5802  1.5802  1.0638
  1.0638  1.3668  1.3668  0.0096  0.1934  0.1934  0.6014  0.6014  0.2796  0.4060
  0.4060  0.3317  0.9145  0.9145  0.6593  0.6593  0.9802  0.9802  0.8783  0.6719
  0.5275  0.6102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14505781
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.64659290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91326195
  PAW double counting   =      7167.80269379    -7184.20650689
  entropy T*S    EENTRO =        -0.00498622
  eigenvalues    EBANDS =     -1048.68012147
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33929585 eV

  energy without entropy =     -155.33430963  energy(sigma->0) =     -155.33680274


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




--------------------------------------- Iteration      1( 508)  ---------------------------------------


    POTLOK:  cpu time      0.8446: real time      0.8514
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     15.6562: real time     15.8726
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1558: real time      1.1632
    MIXING:  cpu time      0.1078: real time      0.1084
    --------------------------------------------
      LOOP:  cpu time     17.7721: real time     18.0033

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1420482E-03  (-0.3290812E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2797314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882240     -1.976565 electrons x Angstroem
 Tr[quadrupol]      -966.356850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237467 eV
 added-field ion interaction         16.651007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63563E-02    rms(broyden)= 0.63563E-02
  rms(prec ) = 0.69942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8028
  8.5524  7.7559  4.9422  4.9422  3.4598  2.8870  2.8870  3.0269  2.7472  2.7472
  2.3734  2.3430  2.1367  1.8836  1.5935  1.5935  1.6631  1.6631  1.5552  1.5552
  1.3977  0.0099  0.1987  0.1987  0.9476  0.9476  1.0335  1.0335  0.4806  0.4806
  0.2865  0.2865  0.6179  0.6179  0.7073  0.7073  0.5159  0.5811  0.6766  0.6766
  0.9538  0.9538  0.9044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10188667
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.67312679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91464793
  PAW double counting   =      7167.84536385    -7184.24915340
  entropy T*S    EENTRO =        -0.00493391
  eigenvalues    EBANDS =     -1048.61173623
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33915381 eV

  energy without entropy =     -155.33421989  energy(sigma->0) =     -155.33668685


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




--------------------------------------- Iteration      1( 509)  ---------------------------------------


    POTLOK:  cpu time      0.8465: real time      0.8518
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     15.4758: real time     15.5980
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1496: real time      1.1569
    MIXING:  cpu time      0.1120: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time     17.5992: real time     17.7351

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3593681E-04  (-0.2408544E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2802472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882140     -1.976340 electrons x Angstroem
 Tr[quadrupol]      -966.357494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237413 eV
 added-field ion interaction         16.649111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42842E-02    rms(broyden)= 0.42841E-02
  rms(prec ) = 0.45057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8206
  8.5811  7.7198  5.2164  5.2164  3.4415  3.0734  3.0734  3.1078  2.7743  2.7743
  2.3733  2.1303  2.1303  1.8841  1.8841  1.8829  1.8829  1.5607  1.5607  1.6211
  0.0101  1.3124  0.1874  0.1874  0.9905  0.9905  1.0293  1.0293  0.2838  0.2838
  0.5913  0.5913  0.9550  0.9550  0.5921  0.5921  0.6442  0.6442  0.5136  0.9487
  0.6132  0.6958  0.6958  0.8827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10004482
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.84256673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91512671
  PAW double counting   =      7167.80008397    -7184.20384033
  entropy T*S    EENTRO =        -0.00487377
  eigenvalues    EBANDS =     -1048.44106249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33918974 eV

  energy without entropy =     -155.33431597  energy(sigma->0) =     -155.33675286


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




--------------------------------------- Iteration      1( 510)  ---------------------------------------


    POTLOK:  cpu time      0.8488: real time      0.8534
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time     14.8938: real time     15.0084
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1538: real time      1.1611
    MIXING:  cpu time      0.1018: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     17.0091: real time     17.1363

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2682234E-04  (-0.5574520E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2805207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881715     -1.975388 electrons x Angstroem
 Tr[quadrupol]      -966.305787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237184 eV
 added-field ion interaction         16.641085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28249E-02    rms(broyden)= 0.28249E-02
  rms(prec ) = 0.29106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8225
  8.0134  6.6609  5.4466  5.4466  3.1574  3.0782  3.0782  2.5254  2.5254  2.6307
  2.3604  2.0029  2.0029  2.0917  2.0917  1.8149  1.8149  1.3156  1.3156  0.0179
  0.1816  0.4178  0.4178  0.8475  0.8475  1.0157  1.0157  1.1257  1.0484  0.7917
  0.7917  0.3034  0.6114  0.6114  0.7240  0.4834  0.4834  0.5923  0.5982  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.09224684
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.91669747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91642971
  PAW double counting   =      7167.61814745    -7184.02177159
  entropy T*S    EENTRO =        -0.00485794
  eigenvalues    EBANDS =     -1048.36061165
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33921656 eV

  energy without entropy =     -155.33435863  energy(sigma->0) =     -155.33678759


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




--------------------------------------- Iteration      1( 511)  ---------------------------------------


    POTLOK:  cpu time      0.8466: real time      0.8517
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     16.8149: real time     16.9468
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1508: real time      1.1584
    MIXING:  cpu time      0.1029: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     18.9232: real time     19.0684

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.4325459E-04  (-0.4394422E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2810345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880672     -1.973052 electrons x Angstroem
 Tr[quadrupol]      -966.163729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236624 eV
 added-field ion interaction         16.621408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20657E-02    rms(broyden)= 0.20657E-02
  rms(prec ) = 0.23622E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8380
  8.2222  6.7871  5.5466  5.5466  3.1596  3.1596  3.1512  2.5080  2.5080  2.6299
  2.3539  1.9186  1.9186  2.0623  2.0623  2.0330  1.4798  1.4798  1.6523  1.6523
  0.6893  0.6893  0.0178  0.1756  0.8533  0.8533  1.0659  1.0659  0.9869  0.9869
  0.3065  0.3548  0.3548  0.5801  0.5801  0.5864  0.5864  0.5711  0.7436  0.7436
  0.7333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.07313051
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.89730505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91712589
  PAW double counting   =      7167.31728565    -7183.72083676
  entropy T*S    EENTRO =        -0.00480517
  eigenvalues    EBANDS =     -1048.36166646
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33917331 eV

  energy without entropy =     -155.33436814  energy(sigma->0) =     -155.33677073


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




--------------------------------------- Iteration      1( 512)  ---------------------------------------


    POTLOK:  cpu time      0.8412: real time      0.8470
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time     15.0180: real time     15.1452
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1552: real time      1.1638
    MIXING:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     17.1359: real time     17.2781

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1008223E-03  (-0.1885923E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2811561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881521     -1.974954 electrons x Angstroem
 Tr[quadrupol]      -966.013678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237080 eV
 added-field ion interaction         16.637435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22105E-02    rms(broyden)= 0.22105E-02
  rms(prec ) = 0.26484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  8.2409  6.9238  5.5504  5.5504  3.3545  3.1443  3.1443  2.6231  2.6231  2.6747
  2.3624  2.2598  1.8601  1.8601  1.9039  1.8028  1.8028  1.6677  1.5850  0.0202
  0.6708  0.6708  1.2925  1.2925  0.9647  0.9647  0.1884  0.3366  0.3366  0.2953
  0.6210  0.6210  1.0364  1.0364  0.9058  0.9058  0.5680  0.5680  0.5677  0.7538
  0.7538  0.7326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.08870161
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.79431144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91738782
  PAW double counting   =      7167.16751304    -7183.57097633
  entropy T*S    EENTRO =        -0.00480775
  eigenvalues    EBANDS =     -1048.48067916
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33927413 eV

  energy without entropy =     -155.33446638  energy(sigma->0) =     -155.33687026


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




--------------------------------------- Iteration      1( 513)  ---------------------------------------


    POTLOK:  cpu time      0.8430: real time      0.8477
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     12.4803: real time     12.5758
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1568: real time      1.1643
    MIXING:  cpu time      0.1097: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time     14.5975: real time     14.7060

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.9196223E-04  (-0.1021248E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2810082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882300     -1.976698 electrons x Angstroem
 Tr[quadrupol]      -965.917670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237499 eV
 added-field ion interaction         16.652126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12630E-02    rms(broyden)= 0.12630E-02
  rms(prec ) = 0.15110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8472
  8.6013  6.9246  5.6866  5.6866  3.3273  3.1141  3.1141  2.7927  2.7927  2.7286
  2.2426  2.2426  2.0199  2.0199  1.7945  1.7945  2.0032  1.7016  0.0189  0.6554
  0.6554  1.5668  1.3076  1.3076  1.3464  0.9356  0.9356  0.1900  0.3265  0.3265
  0.3040  0.6350  0.6350  1.0754  0.9750  0.9750  0.5678  0.5678  0.5583  0.7335
  0.7335  0.7988  0.7123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.10297351
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.79492644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91720040
  PAW double counting   =      7167.14466880    -7183.54803091
  entropy T*S    EENTRO =        -0.00484874
  eigenvalues    EBANDS =     -1048.49430080
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33936609 eV

  energy without entropy =     -155.33451736  energy(sigma->0) =     -155.33694173


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




--------------------------------------- Iteration      1( 514)  ---------------------------------------


    POTLOK:  cpu time      0.8403: real time      0.8461
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     13.8197: real time     13.9284
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1550: real time      1.1622
    MIXING:  cpu time      0.1112: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time     15.9332: real time     16.0555

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1324394E-03  (-0.4154880E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2810460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883471     -1.979323 electrons x Angstroem
 Tr[quadrupol]      -965.831763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238130 eV
 added-field ion interaction         16.674237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14396E-02    rms(broyden)= 0.14396E-02
  rms(prec ) = 0.16958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8628
  8.8423  6.7419  5.6480  5.6480  4.1327  3.2488  3.2488  3.0395  2.6735  2.5692
  2.5692  2.2768  2.2768  1.8481  1.8481  2.0823  1.6416  1.6416  1.6402  1.4692
  1.4692  0.0192  0.6026  0.6026  0.9150  0.9150  0.2191  0.3175  0.3175  0.3067
  0.6488  0.6488  1.0809  1.0269  1.0269  1.0074  1.0074  0.5794  0.5794  0.5583
  0.7564  0.7564  0.7146  0.7984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12445302
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.82262989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91812662
  PAW double counting   =      7167.02905822    -7183.43232904
  entropy T*S    EENTRO =        -0.00486131
  eigenvalues    EBANDS =     -1048.48921425
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33949853 eV

  energy without entropy =     -155.33463722  energy(sigma->0) =     -155.33706788


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




--------------------------------------- Iteration      1( 515)  ---------------------------------------


    POTLOK:  cpu time      0.8432: real time      0.8483
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     12.0653: real time     12.1602
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1501: real time      1.1570
    MIXING:  cpu time      0.1045: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     14.1737: real time     14.2813

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1846244E-03  (-0.1155520E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885226     -1.983253 electrons x Angstroem
 Tr[quadrupol]      -965.798565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239077 eV
 added-field ion interaction         16.707346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36216E-03    rms(broyden)= 0.36213E-03
  rms(prec ) = 0.40089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9082
  9.4950  5.5686  5.5686  4.8507  4.8507  3.1861  2.7922  2.6946  2.6946  2.3370
  2.3370  2.3636  2.3636  1.7635  1.7635  1.9333  1.8513  1.8513  0.0148  1.0102
  1.0102  1.3483  0.2356  0.2356  1.1460  1.1460  0.5452  0.5452  0.8671  0.8671
  1.0337  0.8888  0.8888  0.4269  0.5243  0.5243  0.7294  0.7294  0.6728  0.6728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.15661565
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.90965677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91806731
  PAW double counting   =      7166.97847784    -7183.38170576
  entropy T*S    EENTRO =        -0.00490144
  eigenvalues    EBANDS =     -1048.43447807
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33968316 eV

  energy without entropy =     -155.33478172  energy(sigma->0) =     -155.33723244


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




--------------------------------------- Iteration      1( 516)  ---------------------------------------


    POTLOK:  cpu time      0.8472: real time      0.8521
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time     11.7933: real time     11.8817
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1553: real time      1.1623
    MIXING:  cpu time      0.0987: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     13.9056: real time     14.0064

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1246798E-03  (-0.7026545E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886411     -1.985909 electrons x Angstroem
 Tr[quadrupol]      -965.762963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239718 eV
 added-field ion interaction         16.729722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26722E-03    rms(broyden)= 0.26721E-03
  rms(prec ) = 0.31519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9649
 10.6376  6.1469  6.1469  4.9287  4.9287  3.1889  3.1889  2.8688  2.4134  2.4134
  2.5330  2.2955  2.2955  1.7444  1.7444  1.9137  1.9137  0.0158  1.5974  1.4883
  1.4883  1.0021  1.0021  0.2564  0.2564  0.5346  0.5346  1.2095  1.2095  0.8438
  0.8438  0.4236  0.9688  0.5377  0.5377  0.8402  0.8402  0.7409  0.7409  0.7025
  0.6424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.17835112
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.91129160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91780774
  PAW double counting   =      7166.94402104    -7183.34722680
  entropy T*S    EENTRO =        -0.00489502
  eigenvalues    EBANDS =     -1048.45447239
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33980784 eV

  energy without entropy =     -155.33491281  energy(sigma->0) =     -155.33736033


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




--------------------------------------- Iteration      1( 517)  ---------------------------------------


    POTLOK:  cpu time      0.8580: real time      0.8628
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     11.6691: real time     11.7574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1522: real time      1.1597
    MIXING:  cpu time      0.1064: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time     13.7939: real time     13.8952

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1019969E-03  (-0.4366380E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887410     -1.988146 electrons x Angstroem
 Tr[quadrupol]      -965.743304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240258 eV
 added-field ion interaction         16.748568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25291E-03    rms(broyden)= 0.25291E-03
  rms(prec ) = 0.29680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9967
 10.8353  7.2154  5.2936  5.1121  5.1121  3.5628  3.4579  2.7761  2.7761  2.3597
  2.3597  2.2113  2.2113  1.8715  1.8715  2.0726  1.9044  1.9044  1.7847  1.1178
  1.1178  0.0155  0.1950  0.4831  0.4831  0.9036  0.9036  1.1837  1.1837  1.2164
  0.3448  0.5279  0.5476  0.5476  0.6570  0.6570  0.7549  0.7549  0.8130  0.8130
  0.9744  0.9744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19665591
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41521.93293943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91777205
  PAW double counting   =      7166.93482039    -7183.33803723
  entropy T*S    EENTRO =        -0.00488011
  eigenvalues    EBANDS =     -1048.45119950
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33990984 eV

  energy without entropy =     -155.33502972  energy(sigma->0) =     -155.33746978


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




--------------------------------------- Iteration      1( 518)  ---------------------------------------


    POTLOK:  cpu time      0.8665: real time      0.8715
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     11.6590: real time     11.7480
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1598: real time      1.1672
    MIXING:  cpu time      0.1061: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     13.7956: real time     13.8974

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1725610E-04  (-0.7010267E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887476     -1.988295 electrons x Angstroem
 Tr[quadrupol]      -965.763177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240294 eV
 added-field ion interaction         16.749819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23381E-03    rms(broyden)= 0.23380E-03
  rms(prec ) = 0.25616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0012
 10.7425  7.0344  5.1707  5.1707  5.2656  4.1903  3.4331  2.6384  2.6384  2.7430
  2.7430  2.4239  2.4239  2.3197  1.9171  1.9171  1.7149  1.7149  1.6603  1.1048
  1.1048  0.0152  1.4302  0.1853  0.4734  0.4734  0.8155  0.8155  1.1344  1.1344
  0.3691  0.9635  0.9635  1.0611  0.9878  0.6445  0.6445  0.5143  0.5255  0.7531
  0.7531  0.6919  0.6308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.19787148
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.02711757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91757112
  PAW double counting   =      7166.92230257    -7183.32554113
  entropy T*S    EENTRO =        -0.00488145
  eigenvalues    EBANDS =     -1048.35803020
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33992709 eV

  energy without entropy =     -155.33504564  energy(sigma->0) =     -155.33748637


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




--------------------------------------- Iteration      1( 519)  ---------------------------------------


    POTLOK:  cpu time      0.8590: real time      0.8637
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     12.3496: real time     12.4443
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1532: real time      1.1604
    MIXING:  cpu time      0.1134: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     14.4837: real time     14.5910

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3922531E-04  (-0.1200880E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2808638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886921     -1.987051 electrons x Angstroem
 Tr[quadrupol]      -965.762485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239993 eV
 added-field ion interaction         16.739343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58208E-03    rms(broyden)= 0.58208E-03
  rms(prec ) = 0.69191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0040
 11.0302  7.0467  5.5113  4.9659  4.9659  3.9974  3.3036  3.3036  2.6883  2.6883
  2.4991  2.4991  2.4697  2.4697  1.8158  1.8158  2.0971  1.9288  1.9288  0.0159
  1.0925  1.0925  1.4832  0.1862  0.5432  0.5432  0.8934  0.8934  1.1443  1.1443
  1.1969  0.3620  0.9786  0.9155  0.9155  0.6663  0.6663  0.7338  0.7338  0.7245
  0.6527  0.4942  0.5389  0.5389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18769566
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.04331836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91766165
  PAW double counting   =      7166.91427439    -7183.31751778
  entropy T*S    EENTRO =        -0.00486349
  eigenvalues    EBANDS =     -1048.33171803
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33988787 eV

  energy without entropy =     -155.33502438  energy(sigma->0) =     -155.33745612


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




--------------------------------------- Iteration      1( 520)  ---------------------------------------


    POTLOK:  cpu time      0.8576: real time      0.8625
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     10.8232: real time     10.9291
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1553: real time      1.1629
    MIXING:  cpu time      0.1008: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time     12.9458: real time     13.0652

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.6949413E-04  (-0.7544503E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2808410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885979     -1.984942 electrons x Angstroem
 Tr[quadrupol]      -965.778731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239484 eV
 added-field ion interaction         16.721574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42243E-03    rms(broyden)= 0.42243E-03
  rms(prec ) = 0.50132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1058
 10.1000  6.7094  6.7094  5.2412  4.5844  3.7703  3.7703  2.8185  2.8185  2.9270
  2.7030  2.6049  2.2854  2.2854  2.0961  2.0961  1.8403  1.8403  0.0185  0.1549
  0.9581  0.9581  1.0572  1.0572  1.2740  1.2740  0.5142  0.5142  1.1807  0.4930
  0.4930  0.5300  0.9841  0.6962  0.7768  0.7768  0.8432  0.8432  0.7705  0.8654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.17043593
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.15003507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91799128
  PAW double counting   =      7166.91992907    -7183.32319353
  entropy T*S    EENTRO =        -0.00487141
  eigenvalues    EBANDS =     -1048.20797273
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33981837 eV

  energy without entropy =     -155.33494696  energy(sigma->0) =     -155.33738267


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




--------------------------------------- Iteration      1( 521)  ---------------------------------------


    POTLOK:  cpu time      0.8621: real time      0.8664
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     11.1137: real time     11.2051
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1525: real time      1.1593
    MIXING:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     13.2386: real time     13.3417

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.7033543E-04  (-0.2272678E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885063     -1.982889 electrons x Angstroem
 Tr[quadrupol]      -965.791067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238989 eV
 added-field ion interaction         16.704279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15293E-03    rms(broyden)= 0.15292E-03
  rms(prec ) = 0.19161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1246
 10.2798  7.3961  7.3961  4.7416  4.6536  3.5941  3.5941  2.8447  2.8447  2.9351
  2.6903  2.6903  2.4441  1.5133  1.5133  2.2162  1.9487  1.9487  1.7282  1.7282
  1.7731  0.0195  0.1528  0.3971  0.3971  0.9581  0.9581  1.2012  1.2012  0.6369
  0.6369  0.5152  1.1013  1.0121  0.8402  0.8402  0.8737  0.6669  0.7534  0.7534
  0.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.15363591
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.29879239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91849699
  PAW double counting   =      7166.92286542    -7183.32612973
  entropy T*S    EENTRO =        -0.00489295
  eigenvalues    EBANDS =     -1048.04282936
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33974804 eV

  energy without entropy =     -155.33485508  energy(sigma->0) =     -155.33730156


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




--------------------------------------- Iteration      1( 522)  ---------------------------------------


    POTLOK:  cpu time      0.8655: real time      0.8705
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     11.7885: real time     11.8909
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1533: real time      1.1605
    MIXING:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     13.9197: real time     14.0349

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.3204835E-04  (-0.8468577E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807985 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884652     -1.981969 electrons x Angstroem
 Tr[quadrupol]      -965.791800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238767 eV
 added-field ion interaction         16.696529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12166E-03    rms(broyden)= 0.12165E-03
  rms(prec ) = 0.14400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1411
 10.3062  8.4470  7.3511  4.7889  4.6541  3.8632  3.8632  2.6815  2.6815  2.9745
  2.8946  2.5319  2.5319  1.6177  1.6177  2.1186  1.9285  1.9285  1.9256  1.9256
  1.7849  0.0191  0.1338  0.4118  0.4118  1.0378  1.0378  1.1488  1.1488  1.1224
  0.6449  0.6449  0.5160  0.8063  0.8063  1.0226  0.6936  0.6936  0.7762  0.7762
  0.7500  0.9092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14610762
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.31228227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91864934
  PAW double counting   =      7166.92917446    -7183.33244128
  entropy T*S    EENTRO =        -0.00488598
  eigenvalues    EBANDS =     -1048.02193596
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33971599 eV

  energy without entropy =     -155.33483001  energy(sigma->0) =     -155.33727300


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




--------------------------------------- Iteration      1( 523)  ---------------------------------------


    POTLOK:  cpu time      0.8588: real time      0.8636
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     11.8049: real time     11.8928
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1501: real time      1.1570
    MIXING:  cpu time      0.1105: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time     13.9331: real time     14.0334

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.2794726E-04  (-0.6871980E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884274     -1.981121 electrons x Angstroem
 Tr[quadrupol]      -965.806963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238563 eV
 added-field ion interaction         16.689386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17488E-03    rms(broyden)= 0.17488E-03
  rms(prec ) = 0.21031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1653
 10.4463  9.9566  7.3219  4.8874  4.5856  3.8975  3.8975  2.9012  2.9012  2.7616
  2.7616  2.2780  2.2780  1.8343  1.8343  2.3507  2.2292  2.2292  0.0188  1.7542
  1.6735  1.6735  1.2279  1.2279  0.1336  0.4043  0.4043  0.8742  0.8742  1.1835
  1.1835  0.6239  0.6239  0.9109  0.9109  1.0319  0.5156  0.9388  0.6635  0.6635
  0.7338  0.7338  0.7730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13916962
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.37587539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91870568
  PAW double counting   =      7166.93510331    -7183.33837273
  entropy T*S    EENTRO =        -0.00489325
  eigenvalues    EBANDS =     -1047.95142336
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33968804 eV

  energy without entropy =     -155.33479479  energy(sigma->0) =     -155.33724142


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




--------------------------------------- Iteration      1( 524)  ---------------------------------------


    POTLOK:  cpu time      0.8526: real time      0.8582
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time     11.9357: real time     12.0312
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1593: real time      1.1664
    MIXING:  cpu time      0.1089: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time     14.0680: real time     14.1770

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2099325E-04  (-0.2015277E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883989     -1.980483 electrons x Angstroem
 Tr[quadrupol]      -965.813673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238409 eV
 added-field ion interaction         16.684006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20509E-03    rms(broyden)= 0.20509E-03
  rms(prec ) = 0.24375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1940
 11.6914  9.8988  7.1973  4.8319  4.8319  3.8225  3.8225  3.2150  2.6631  2.6631
  2.8641  2.8641  2.5416  2.4143  2.1697  2.1697  1.9312  1.9312  1.8696  1.7711
  1.7711  0.0201  1.2002  1.2002  0.1333  0.4050  0.4050  1.1864  1.1864  0.9321
  0.9321  0.6493  0.6493  0.4918  0.8311  0.8311  0.9569  0.9569  0.8912  0.8912
  0.6496  0.7283  0.7283  0.7445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13394344
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.40359576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91873329
  PAW double counting   =      7166.93154931    -7183.33481670
  entropy T*S    EENTRO =        -0.00489368
  eigenvalues    EBANDS =     -1047.91848504
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33966705 eV

  energy without entropy =     -155.33477336  energy(sigma->0) =     -155.33722021


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




--------------------------------------- Iteration      1( 525)  ---------------------------------------


    POTLOK:  cpu time      0.8512: real time      0.8560
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     10.9838: real time     11.0676
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      1.1513: real time      1.1596
    MIXING:  cpu time      0.1054: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time     13.1050: real time     13.2026

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1614879E-04  (-0.2598314E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883741     -1.979928 electrons x Angstroem
 Tr[quadrupol]      -965.826187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238276 eV
 added-field ion interaction         16.679336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82680E-04    rms(broyden)= 0.82677E-04
  rms(prec ) = 0.87206E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2607
 12.1402  9.3200  6.5043  4.1118  4.1118  3.9215  3.8231  3.8231  3.0286  3.0286
  2.7120  2.7120  2.5080  2.3810  2.2041  2.2041  1.8172  1.6978  1.6978  0.0161
  1.1320  1.1320  0.1688  0.5844  0.5844  1.3092  1.1774  1.1774  0.6372  0.6372
  1.1222  0.8400  0.8400  0.5246  0.9336  0.9336  0.6438  0.7317  0.7317  0.8240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12940652
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.43741683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91878634
  PAW double counting   =      7166.93127401    -7183.33453930
  entropy T*S    EENTRO =        -0.00488870
  eigenvalues    EBANDS =     -1047.88017103
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33965090 eV

  energy without entropy =     -155.33476220  energy(sigma->0) =     -155.33720655


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




--------------------------------------- Iteration      1( 526)  ---------------------------------------


    POTLOK:  cpu time      0.8484: real time      0.8542
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     11.7991: real time     11.8912
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1643: real time      1.1717
    MIXING:  cpu time      0.0989: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     13.9179: real time     14.0238

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2113486E-05  (-0.7528315E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883692     -1.979817 electrons x Angstroem
 Tr[quadrupol]      -965.832952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238249 eV
 added-field ion interaction         16.678403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91704E-04    rms(broyden)= 0.91704E-04
  rms(prec ) = 0.10164E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2961
 13.4291  9.4758  6.2911  4.1821  4.1821  4.1623  4.1623  3.9543  2.9412  2.9412
  2.8104  2.5607  2.4434  2.3765  2.1769  2.1769  2.1132  1.8118  1.6234  1.6234
  0.0162  0.1626  1.1120  1.1120  0.5947  0.5947  1.3657  1.2321  1.2321  0.6337
  0.6337  1.0047  1.0047  0.8884  0.8884  0.5263  0.6048  0.7576  0.7576  0.8259
  0.7531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12849998
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.45191262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91877817
  PAW double counting   =      7166.93404852    -7183.33729984
  entropy T*S    EENTRO =        -0.00488879
  eigenvalues    EBANDS =     -1047.86477228
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33964879 eV

  energy without entropy =     -155.33475999  energy(sigma->0) =     -155.33720439


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




--------------------------------------- Iteration      1( 527)  ---------------------------------------


    POTLOK:  cpu time      0.8489: real time      0.8539
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     11.2505: real time     11.3371
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     12.1065: real time     12.1982

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1452427E-06  (-0.2242614E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2807675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883662     -1.979750 electrons x Angstroem
 Tr[quadrupol]      -965.841649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238233 eV
 added-field ion interaction         16.677832 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12794577
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.47224437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91881984
  PAW double counting   =      7166.93195809    -7183.33520397
  entropy T*S    EENTRO =        -0.00488779
  eigenvalues    EBANDS =     -1047.84393431
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33964864 eV

  energy without entropy =     -155.33476085  energy(sigma->0) =     -155.33720475


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




 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 -62.4036       2 -57.3667       3 -61.3778       4 -57.6174       5 -59.4695
       6 -64.0956       7 -58.2462       8 -63.1430       9 -42.3190      10 -48.5787
      11 -46.1739      12 -44.2883      13 -47.7303      14 -41.7210      15 -47.1097
      16 -43.0699      17 -74.8649      18 -71.8141      19 -77.6271      20 -73.0542
      21 -70.8978      22 -71.1773      23 -75.9167      24 -76.6554
 
 
 
 E-fermi :  -5.6292     XC(G=0):  -1.5396     alpha+bet : -0.6197

 Fermi energy:        -5.6291871854

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7687      2.00000
      2     -25.7794      2.00000
      3     -25.0213      2.00000
      4     -23.9623      2.00000
      5     -22.1989      2.00000
      6     -20.9356      2.00000
      7     -20.2919      2.00000
      8     -19.9936      2.00000
      9     -18.7293      2.00000
     10     -17.8638      2.00000
     11     -17.2035      2.00000
     12     -16.2670      2.00000
     13     -14.8287      2.00000
     14     -13.6460      2.00000
     15     -12.8863      2.00000
     16     -12.7725      2.00000
     17     -12.5477      2.00000
     18     -12.4782      2.00000
     19     -12.2275      2.00000
     20     -11.7424      2.00000
     21     -11.5421      2.00000
     22     -11.4021      2.00000
     23     -10.9492      2.00000
     24     -10.7744      2.00000
     25     -10.6272      2.00000
     26      -9.8629      2.00000
     27      -9.7188      2.00000
     28      -9.7032      2.00000
     29      -8.1737      2.00000
     30      -8.0161      2.00000
     31      -7.9664      2.00000
     32      -6.9711      2.00000
     33      -6.7685      2.00000
     34      -6.6991      2.00000
     35      -6.3612      2.00000
     36      -6.0982      2.00000
     37      -6.0512      2.00000
     38      -5.7768      2.00000
     39      -5.6535      1.91449
     40      -5.6481      1.81913
     41      -5.6370      1.41762
     42      -5.3498      0.00000
     43      -4.6332      0.00000
     44      -4.3828      0.00000
     45      -4.3269      0.00000
     46      -4.1756      0.00000
     47      -4.1269      0.00000
     48      -3.7958      0.00000
     49      -3.6534      0.00000
     50      -3.3960      0.00000
     51      -3.3522      0.00000
     52      -3.1318      0.00000
     53      -2.9980      0.00000
     54      -2.8838      0.00000
     55      -2.7750      0.00000
     56      -2.7702      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7594      2.00000
      2     -25.7705      2.00000
      3     -25.0126      2.00000
      4     -23.9538      2.00000
      5     -22.1898      2.00000
      6     -20.9267      2.00000
      7     -20.2827      2.00000
      8     -19.9870      2.00000
      9     -18.7075      2.00000
     10     -17.8414      2.00000
     11     -17.1811      2.00000
     12     -16.2428      2.00000
     13     -14.8031      2.00000
     14     -13.6203      2.00000
     15     -12.8635      2.00000
     16     -12.7773      2.00000
     17     -12.7042      2.00000
     18     -12.4595      2.00000
     19     -12.2058      2.00000
     20     -11.7648      2.00000
     21     -11.6713      2.00000
     22     -11.3844      2.00000
     23     -10.9781      2.00000
     24     -10.8883      2.00000
     25     -10.6133      2.00000
     26      -9.8851      2.00000
     27      -9.8347      2.00000
     28      -9.6902      2.00000
     29      -8.1891      2.00000
     30      -8.1169      2.00000
     31      -7.9800      2.00000
     32      -6.9875      2.00000
     33      -6.8308      2.00000
     34      -6.7437      2.00000
     35      -6.3792      2.00000
     36      -6.1567      2.00000
     37      -6.1028      2.00000
     38      -5.7860      2.00000
     39      -5.7015      2.00000
     40      -5.6540      1.92013
     41      -5.4351      0.00000
     42      -5.1838      0.00000
     43      -4.6916      0.00000
     44      -4.4380      0.00000
     45      -4.0401      0.00000
     46      -3.9331      0.00000
     47      -3.7611      0.00000
     48      -3.6513      0.00000
     49      -3.5514      0.00000
     50      -3.3302      0.00000
     51      -3.1253      0.00000
     52      -3.0656      0.00000
     53      -2.7620      0.00000
     54      -2.6160      0.00000
     55      -2.5180      0.00000
     56      -2.4238      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7443      2.00000
      2     -25.7559      2.00000
      3     -24.9986      2.00000
      4     -23.9400      2.00000
      5     -22.1751      2.00000
      6     -20.9122      2.00000
      7     -20.2678      2.00000
      8     -19.9763      2.00000
      9     -18.6714      2.00000
     10     -17.8045      2.00000
     11     -17.1441      2.00000
     12     -16.2029      2.00000
     13     -14.7612      2.00000
     14     -13.5781      2.00000
     15     -12.9385      2.00000
     16     -12.8242      2.00000
     17     -12.7899      2.00000
     18     -12.4393      2.00000
     19     -12.1708      2.00000
     20     -11.8794      2.00000
     21     -11.7825      2.00000
     22     -11.3649      2.00000
     23     -11.0893      2.00000
     24     -10.9861      2.00000
     25     -10.5965      2.00000
     26     -10.0184      2.00000
     27      -9.9054      2.00000
     28      -9.6801      2.00000
     29      -8.3131      2.00000
     30      -8.2117      2.00000
     31      -7.9692      2.00000
     32      -7.0434      2.00000
     33      -6.9917      2.00000
     34      -6.7323      2.00000
     35      -6.4159      2.00000
     36      -6.3090      2.00000
     37      -6.1058      2.00000
     38      -5.8227      2.00000
     39      -5.7209      2.00000
     40      -5.6991      2.00000
     41      -5.4748      0.00000
     42      -4.8884      0.00000
     43      -4.4911      0.00000
     44      -4.0531      0.00000
     45      -3.8572      0.00000
     46      -3.7557      0.00000
     47      -3.2103      0.00000
     48      -3.1077      0.00000
     49      -2.8782      0.00000
     50      -2.6681      0.00000
     51      -2.6276      0.00000
     52      -2.5691      0.00000
     53      -2.2327      0.00000
     54      -2.1241      0.00000
     55      -2.0182      0.00000
     56      -1.8408      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7687      2.00000
      2     -25.7794      2.00000
      3     -25.0213      2.00000
      4     -23.9623      2.00000
      5     -22.1989      2.00000
      6     -20.9356      2.00000
      7     -20.2919      2.00000
      8     -19.9936      2.00000
      9     -18.7293      2.00000
     10     -17.8638      2.00000
     11     -17.2036      2.00000
     12     -16.2670      2.00000
     13     -14.8286      2.00000
     14     -13.6460      2.00000
     15     -12.8875      2.00000
     16     -12.7717      2.00000
     17     -12.5477      2.00000
     18     -12.4783      2.00000
     19     -12.2276      2.00000
     20     -11.7412      2.00000
     21     -11.5422      2.00000
     22     -11.4021      2.00000
     23     -10.9499      2.00000
     24     -10.7743      2.00000
     25     -10.6272      2.00000
     26      -9.8631      2.00000
     27      -9.7188      2.00000
     28      -9.7031      2.00000
     29      -8.1738      2.00000
     30      -8.0161      2.00000
     31      -7.9664      2.00000
     32      -6.9700      2.00000
     33      -6.7686      2.00000
     34      -6.6992      2.00000
     35      -6.3620      2.00000
     36      -6.0984      2.00000
     37      -6.0510      2.00000
     38      -5.7768      2.00000
     39      -5.6490      1.83773
     40      -5.6371      1.42385
     41      -5.6341      1.27194
     42      -5.3593      0.00000
     43      -4.6658      0.00000
     44      -4.3861      0.00000
     45      -4.3269      0.00000
     46      -4.1967      0.00000
     47      -4.0687      0.00000
     48      -3.7965      0.00000
     49      -3.5734      0.00000
     50      -3.4305      0.00000
     51      -3.3525      0.00000
     52      -3.3117      0.00000
     53      -3.2103      0.00000
     54      -2.8967      0.00000
     55      -2.7859      0.00000
     56      -2.6563      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7594      2.00000
      2     -25.7705      2.00000
      3     -25.0126      2.00000
      4     -23.9538      2.00000
      5     -22.1898      2.00000
      6     -20.9267      2.00000
      7     -20.2827      2.00000
      8     -19.9870      2.00000
      9     -18.7075      2.00000
     10     -17.8414      2.00000
     11     -17.1811      2.00000
     12     -16.2428      2.00000
     13     -14.8031      2.00000
     14     -13.6201      2.00000
     15     -12.8631      2.00000
     16     -12.7777      2.00000
     17     -12.7048      2.00000
     18     -12.4594      2.00000
     19     -12.2058      2.00000
     20     -11.7638      2.00000
     21     -11.6715      2.00000
     22     -11.3846      2.00000
     23     -10.9779      2.00000
     24     -10.8884      2.00000
     25     -10.6133      2.00000
     26      -9.8852      2.00000
     27      -9.8347      2.00000
     28      -9.6902      2.00000
     29      -8.1891      2.00000
     30      -8.1169      2.00000
     31      -7.9799      2.00000
     32      -6.9872      2.00000
     33      -6.8312      2.00000
     34      -6.7438      2.00000
     35      -6.3795      2.00000
     36      -6.1561      2.00000
     37      -6.1028      2.00000
     38      -5.7861      2.00000
     39      -5.7017      2.00000
     40      -5.6538      1.91809
     41      -5.4184      0.00000
     42      -5.1917      0.00000
     43      -4.6917      0.00000
     44      -4.4609      0.00000
     45      -4.0503      0.00000
     46      -3.9095      0.00000
     47      -3.7450      0.00000
     48      -3.6705      0.00000
     49      -3.5583      0.00000
     50      -3.2328      0.00000
     51      -3.1428      0.00000
     52      -3.0909      0.00000
     53      -2.9519      0.00000
     54      -2.8149      0.00000
     55      -2.5227      0.00000
     56      -2.4168      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7443      2.00000
      2     -25.7559      2.00000
      3     -24.9986      2.00000
      4     -23.9400      2.00000
      5     -22.1751      2.00000
      6     -20.9122      2.00000
      7     -20.2678      2.00000
      8     -19.9763      2.00000
      9     -18.6714      2.00000
     10     -17.8045      2.00000
     11     -17.1441      2.00000
     12     -16.2029      2.00000
     13     -14.7613      2.00000
     14     -13.5782      2.00000
     15     -12.9378      2.00000
     16     -12.8265      2.00000
     17     -12.7870      2.00000
     18     -12.4395      2.00000
     19     -12.1708      2.00000
     20     -11.8812      2.00000
     21     -11.7830      2.00000
     22     -11.3649      2.00000
     23     -11.0890      2.00000
     24     -10.9854      2.00000
     25     -10.5965      2.00000
     26     -10.0183      2.00000
     27      -9.9051      2.00000
     28      -9.6801      2.00000
     29      -8.3132      2.00000
     30      -8.2114      2.00000
     31      -7.9694      2.00000
     32      -7.0436      2.00000
     33      -6.9922      2.00000
     34      -6.7320      2.00000
     35      -6.4162      2.00000
     36      -6.3086      2.00000
     37      -6.1054      2.00000
     38      -5.8226      2.00000
     39      -5.7207      2.00000
     40      -5.6989      2.00000
     41      -5.4744      0.00000
     42      -4.8884      0.00000
     43      -4.4983      0.00000
     44      -4.0274      0.00000
     45      -3.8557      0.00000
     46      -3.7591      0.00000
     47      -3.2575      0.00000
     48      -3.1195      0.00000
     49      -2.8425      0.00000
     50      -2.6795      0.00000
     51      -2.5800      0.00000
     52      -2.5398      0.00000
     53      -2.2440      0.00000
     54      -2.1258      0.00000
     55      -2.0450      0.00000
     56      -1.9419      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7687      2.00000
      2     -25.7794      2.00000
      3     -25.0213      2.00000
      4     -23.9623      2.00000
      5     -22.1989      2.00000
      6     -20.9356      2.00000
      7     -20.2919      2.00000
      8     -19.9936      2.00000
      9     -18.7293      2.00000
     10     -17.8638      2.00000
     11     -17.2036      2.00000
     12     -16.2670      2.00000
     13     -14.8286      2.00000
     14     -13.6459      2.00000
     15     -12.8895      2.00000
     16     -12.7703      2.00000
     17     -12.5476      2.00000
     18     -12.4784      2.00000
     19     -12.2279      2.00000
     20     -11.7391      2.00000
     21     -11.5424      2.00000
     22     -11.4021      2.00000
     23     -10.9511      2.00000
     24     -10.7742      2.00000
     25     -10.6273      2.00000
     26      -9.8632      2.00000
     27      -9.7188      2.00000
     28      -9.7029      2.00000
     29      -8.1739      2.00000
     30      -8.0163      2.00000
     31      -7.9664      2.00000
     32      -6.9684      2.00000
     33      -6.7688      2.00000
     34      -6.6993      2.00000
     35      -6.3635      2.00000
     36      -6.0987      2.00000
     37      -6.0506      2.00000
     38      -5.7769      2.00000
     39      -5.6484      1.82536
     40      -5.6373      1.43382
     41      -5.6009      0.04581
     42      -5.3738      0.00000
     43      -4.7574      0.00000
     44      -4.3353      0.00000
     45      -4.3268      0.00000
     46      -4.1426      0.00000
     47      -3.9479      0.00000
     48      -3.8634      0.00000
     49      -3.6967      0.00000
     50      -3.5879      0.00000
     51      -3.3530      0.00000
     52      -3.3380      0.00000
     53      -3.1739      0.00000
     54      -3.0853      0.00000
     55      -2.7332      0.00000
     56      -2.5330      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7594      2.00000
      2     -25.7705      2.00000
      3     -25.0126      2.00000
      4     -23.9538      2.00000
      5     -22.1898      2.00000
      6     -20.9267      2.00000
      7     -20.2827      2.00000
      8     -19.9870      2.00000
      9     -18.7075      2.00000
     10     -17.8414      2.00000
     11     -17.1811      2.00000
     12     -16.2428      2.00000
     13     -14.8030      2.00000
     14     -13.6199      2.00000
     15     -12.8625      2.00000
     16     -12.7783      2.00000
     17     -12.7059      2.00000
     18     -12.4593      2.00000
     19     -12.2058      2.00000
     20     -11.7623      2.00000
     21     -11.6720      2.00000
     22     -11.3849      2.00000
     23     -10.9777      2.00000
     24     -10.8886      2.00000
     25     -10.6133      2.00000
     26      -9.8854      2.00000
     27      -9.8348      2.00000
     28      -9.6903      2.00000
     29      -8.1891      2.00000
     30      -8.1171      2.00000
     31      -7.9797      2.00000
     32      -6.9867      2.00000
     33      -6.8319      2.00000
     34      -6.7441      2.00000
     35      -6.3800      2.00000
     36      -6.1552      2.00000
     37      -6.1028      2.00000
     38      -5.7864      2.00000
     39      -5.7021      2.00000
     40      -5.6535      1.91478
     41      -5.3864      0.00000
     42      -5.2084      0.00000
     43      -4.6888      0.00000
     44      -4.5119      0.00000
     45      -4.0558      0.00000
     46      -3.8467      0.00000
     47      -3.7342      0.00000
     48      -3.6332      0.00000
     49      -3.4868      0.00000
     50      -3.4193      0.00000
     51      -3.2316      0.00000
     52      -3.1223      0.00000
     53      -2.9831      0.00000
     54      -2.8326      0.00000
     55      -2.6822      0.00000
     56      -2.3934      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7443      2.00000
      2     -25.7559      2.00000
      3     -24.9986      2.00000
      4     -23.9400      2.00000
      5     -22.1751      2.00000
      6     -20.9122      2.00000
      7     -20.2678      2.00000
      8     -19.9763      2.00000
      9     -18.6714      2.00000
     10     -17.8045      2.00000
     11     -17.1441      2.00000
     12     -16.2028      2.00000
     13     -14.7613      2.00000
     14     -13.5783      2.00000
     15     -12.9365      2.00000
     16     -12.8296      2.00000
     17     -12.7830      2.00000
     18     -12.4397      2.00000
     19     -12.1710      2.00000
     20     -11.8840      2.00000
     21     -11.7839      2.00000
     22     -11.3649      2.00000
     23     -11.0885      2.00000
     24     -10.9844      2.00000
     25     -10.5964      2.00000
     26     -10.0181      2.00000
     27      -9.9046      2.00000
     28      -9.6800      2.00000
     29      -8.3133      2.00000
     30      -8.2108      2.00000
     31      -7.9696      2.00000
     32      -7.0439      2.00000
     33      -6.9930      2.00000
     34      -6.7315      2.00000
     35      -6.4166      2.00000
     36      -6.3079      2.00000
     37      -6.1047      2.00000
     38      -5.8226      2.00000
     39      -5.7203      2.00000
     40      -5.6985      2.00000
     41      -5.4738      0.00000
     42      -4.8885      0.00000
     43      -4.5093      0.00000
     44      -3.9747      0.00000
     45      -3.8584      0.00000
     46      -3.7698      0.00000
     47      -3.3387      0.00000
     48      -3.1300      0.00000
     49      -2.7566      0.00000
     50      -2.6517      0.00000
     51      -2.5379      0.00000
     52      -2.4478      0.00000
     53      -2.3731      0.00000
     54      -2.1942      0.00000
     55      -2.0999      0.00000
     56      -2.0018      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
 10.483  13.947   0.000  -0.000   0.000  -0.003   0.006  -0.000
 13.947  18.555   0.001  -0.001   0.000  -0.005   0.008  -0.000
  0.000   0.001  -4.564   0.013  -0.000   8.923  -0.021   0.000
 -0.000  -0.001   0.013  -4.588  -0.000  -0.021   8.962   0.000
  0.000   0.000  -0.000  -0.000  -4.558   0.000   0.000   8.913
 -0.003  -0.005   8.923  -0.021   0.000 -19.595   0.034  -0.000
  0.006   0.008  -0.021   8.962   0.000   0.034 -19.656  -0.000
 -0.000  -0.000   0.000   0.000   8.913  -0.000  -0.000 -19.580
 total augmentation occupancy for first ion, spin component:           1
  8.772  -3.980   0.504  -1.065   0.000   0.093  -0.199   0.000
 -3.980   1.927  -0.303   0.633   0.000  -0.056   0.120   0.000
  0.504  -0.303   1.431  -0.386   0.000   0.104  -0.064   0.000
 -1.065   0.633  -0.386   2.120   0.000  -0.064   0.220   0.000
  0.000   0.000   0.000   0.000   1.260   0.000   0.000   0.076
  0.093  -0.056   0.104  -0.064   0.000   0.009  -0.010   0.000
 -0.199   0.120  -0.064   0.220   0.000  -0.010   0.026   0.000
  0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.1517: real time      1.1584
    FORLOC:  cpu time      0.1299: real time      0.1304
    FORNL :  cpu time      1.9763: real time      1.9983
    STRESS:  cpu time     10.6005: real time     10.6980
    FORCOR:  cpu time      0.9168: real time      0.9276
    FORHAR:  cpu time      0.3317: real time      0.3334
    MIXING:  cpu time      0.1051: real time      0.1057
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         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)   -1.20833

 E6    (eV) :    -0.8942
 E8    (eV) :    -0.3142
 % E8        : 26.00
    FORVDW:  cpu time      0.0630: real time      0.0634

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.68835    13.68835    13.68835
  Ewald   39057.25441 39232.88657-39566.32650     0.00000  -922.92349    -0.00000
  Hartree 40333.04951 40233.60535-39044.15015     0.00000  -290.29618    -0.00000
  E(xc)    -312.08114  -310.07243  -302.76961    -0.00000    -4.13468    -0.00000
  Local  -80380.67584-80413.12852 77849.02132     0.00000  1110.28588    -0.00000
  n-local  -108.79678  -116.77613  -145.53321     0.00132    16.41406    -0.00031
  augment     3.83745     3.99046     4.08376     0.00000    -0.14177     0.00000
  Kinetic  1396.30296  1359.62863  1195.10675    -0.00629    88.83650     0.00220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.63484    -1.50514    -1.00040    -0.00000    -0.03703    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.94407     2.31715     2.12030     0.00000    -1.99672     0.00000
  in kB       0.72663     1.78345     1.63194     0.00000    -1.53682     0.00000
  external pressure =        1.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.809E-15 0.419E+02 -.424E+03   0.158E-14 -.431E+02 0.427E+03   -.331E-20 0.120E+01 -.186E+01   -.741E-13 0.296E-03 -.362E-03
   0.471E-13 0.350E+02 0.264E+03   -.400E-14 -.371E+02 -.259E+03   -.535E-20 0.174E+01 -.345E+01   0.160E-12 0.385E-04 -.472E-03
   0.382E-13 0.793E+02 -.275E+03   0.469E-14 -.803E+02 0.278E+03   0.463E-20 0.963E+00 -.173E+01   -.178E-12 -.281E-03 0.131E-03
   0.163E-14 0.806E+02 0.157E+03   -.565E-15 -.822E+02 -.153E+03   0.433E-20 0.161E+01 -.284E+01   -.184E-12 0.342E-04 -.507E-04
   0.117E-14 0.428E+02 -.106E+03   -.154E-14 -.443E+02 0.109E+03   0.113E-19 0.136E+01 -.253E+01   -.369E-13 -.591E-04 -.410E-03
   -.299E-15 0.887E+02 -.599E+03   -.151E-14 -.903E+02 0.603E+03   0.420E-20 0.139E+01 -.261E+01   0.858E-13 -.462E-03 -.108E-03
   0.415E-13 0.579E+02 0.433E+02   0.185E-14 -.594E+02 -.400E+02   0.113E-19 0.152E+01 -.244E+01   -.273E-12 -.531E-04 -.260E-03
   0.423E-13 0.243E+02 -.520E+03   0.296E-15 -.257E+02 0.523E+03   0.345E-20 0.131E+01 -.229E+01   -.397E-13 0.329E-03 -.435E-03
   0.656E-15 0.178E+02 0.390E+01   -.895E-15 -.200E+02 0.532E+00   0.833E-21 0.246E+01 -.532E+01   -.199E-13 0.492E-04 -.113E-03
   -.268E-15 0.271E+02 -.171E+03   0.671E-15 -.291E+02 0.176E+03   -.551E-22 0.238E+01 -.537E+01   -.397E-15 -.195E-04 -.470E-04
   0.482E-14 0.261E+02 -.113E+03   0.856E-16 -.282E+02 0.117E+03   0.466E-21 0.240E+01 -.526E+01   -.157E-13 -.160E-04 -.683E-04
   -.220E-15 0.127E+02 -.621E+02   -.444E-15 -.148E+02 0.666E+02   0.586E-21 0.242E+01 -.532E+01   0.920E-14 -.962E-05 -.129E-03
   0.440E-14 0.837E+01 -.162E+03   -.323E-15 -.105E+02 0.167E+03   -.311E-21 0.241E+01 -.532E+01   0.148E-14 -.427E-04 0.189E-03
   0.662E-14 0.118E+02 0.356E+02   0.368E-15 -.140E+02 -.310E+02   -.379E-24 0.247E+01 -.539E+01   0.188E-13 0.251E-04 -.161E-03
   0.668E-15 0.102E+02 -.144E+03   -.440E-15 -.123E+02 0.149E+03   -.285E-21 0.242E+01 -.528E+01   -.163E-13 0.677E-04 -.953E-04
   0.634E-14 0.115E+02 -.271E+02   -.624E-15 -.136E+02 0.315E+02   0.924E-21 0.245E+01 -.530E+01   -.495E-13 -.354E-05 -.793E-04
   0.665E-13 -.427E+02 0.139E+03   -.811E-14 0.597E+02 -.177E+03   -.172E-19 -.165E+02 0.384E+02   -.356E-12 -.194E-03 -.160E-03
   0.676E-13 -.387E+02 0.537E+03   -.355E-14 0.558E+02 -.576E+03   0.211E-19 -.165E+02 0.391E+02   -.343E-12 -.940E-04 -.198E-03
   -.167E-14 -.342E+02 -.331E+03   0.508E-14 0.511E+02 0.293E+03   0.635E-20 -.164E+02 0.379E+02   0.262E-12 -.691E-03 -.678E-04
   0.163E-14 -.902E+02 0.355E+03   -.464E-15 0.108E+03 -.395E+03   0.269E-19 -.171E+02 0.393E+02   -.824E-13 -.193E-03 -.435E-03
   0.679E-13 -.101E+03 0.742E+03   -.331E-14 0.119E+03 -.781E+03   0.261E-19 -.171E+02 0.388E+02   0.249E-12 -.250E-03 -.806E-04
   -.114E-14 -.193E+02 0.653E+03   -.208E-14 0.360E+02 -.691E+03   0.380E-19 -.160E+02 0.386E+02   -.354E-12 0.197E-03 -.124E-03
   -.181E-14 -.560E+02 -.473E+02   0.356E-14 0.728E+02 0.908E+01   -.855E-20 -.163E+02 0.387E+02   0.264E-13 -.220E-04 -.704E-05
   0.706E-13 -.857E+02 -.192E+03   0.604E-14 0.102E+03 0.154E+03   0.137E-19 -.162E+02 0.384E+02   -.894E-13 0.602E-03 -.162E-02
 -----------------------------------------------------------------------------------------------
   0.465E-12 0.108E+03 -.244E+03   -.363E-14 -.171E-12 -.398E-12   0.139E-18 -.102E+03 0.247E+03   -.130E-11 -.753E-03 -.516E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -12.38845     27.75500        -0.000000     -0.312244      0.939208
      2.00932     -7.62058     22.90813        -0.000000     -0.599999      1.303833
      2.00932     -9.35131     26.78563        -0.000000     -0.317025      0.848591
      0.00000    -10.65773     23.87750        -0.000000     -0.290944      0.747886
      0.00000     -6.31417     25.81625         0.000000     -0.320049      0.882331
      0.00000     -8.04489     29.69375        -0.000000     -0.438867      0.961673
      2.00932     -3.27702     24.84688        -0.000000     -0.307633      0.797947
      2.00932     -5.00775     28.72438         0.000000     -0.334612      0.854962
      0.00000    -11.10299     24.87506        -0.000000      0.027188     -0.998831
      0.00000     -8.49015     30.69131         0.000000      0.051705     -0.592781
      2.00932     -9.79657     27.78319         0.000000      0.049454     -0.906562
      0.00000     -6.75943     26.81381         0.000000      0.086890     -0.940511
      2.00932     -5.45301     29.72194         0.000000      0.015387     -0.699372
      2.00932     -8.06585     23.90569         0.000000      0.070695     -0.863079
      0.00000    -12.83371     28.75256         0.000000     -0.012738     -0.812152
      2.00932     -3.72228     25.84444        -0.000000      0.047216     -1.006309
      2.00932     -8.87853     25.72643         0.000000      0.131459      0.295463
      2.00932     -2.80425     23.78767        -0.000000      0.395539     -0.187191
      0.00000     -7.57211     28.63455        -0.000000      0.220886      0.140707
      0.00000     -5.84139     24.75705         0.000000      0.366343     -0.240376
      2.00932     -7.14781     21.84892         0.000000      0.646609     -0.951983
      0.00000    -10.18495     22.81830        -0.000000      0.414714     -0.176194
      0.00000    -11.91568     26.69580         0.000000      0.204097      0.290659
      2.00932     -4.53497     27.66518         0.000000      0.205932      0.312082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      6.145192      2.743600


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -156.54798111 eV

  energy  without entropy=     -156.54309332  energy(sigma->0) =     -156.54553722
 


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


    POTLOK:  cpu time      0.8625: real time      0.8672


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


 writing wavefunctions
     LOOP+:  cpu time   8967.2937: real time   9039.0757
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   316671. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      67524. kBytes
   fftplans  :      56483. kBytes
   grid      :      98102. kBytes
   one-center:         18. kBytes
   wavefun   :      64544. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     9011.455
                            User time (sec):     8747.888
                          System time (sec):      263.567
                         Elapsed time (sec):     9086.095
  
                   Maximum memory used (kb):      833336.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2399849
                          Major page faults:          453
                 Voluntary context switches:         2380
