 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:21:14
 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  0.567-  15 1.09  19 1.16
   2  0.500  0.500  0.463-  14 1.09  21 1.16
   3  0.500  0.500  0.547-  11 1.09  17 1.16
   4  0.000  0.000  0.484-   9 1.09  20 1.16
   5  0.000  0.000  0.526-  12 1.09  23 1.16
   6  0.000  0.000  0.443-  10 1.09  22 1.16
   7  0.500  0.500  0.505-  16 1.09  18 1.16
   8  0.500  0.500  0.588-  13 1.09  24 1.16
   9  0.000  0.000  0.495-   4 1.09
  10  0.000  0.000  0.453-   6 1.09
  11  0.500  0.500  0.557-   3 1.09
  12  0.000  0.000  0.537-   5 1.09
  13  0.500  0.500  0.599-   8 1.09
  14  0.500  0.500  0.474-   2 1.09
  15  0.000  0.000  0.578-   1 1.09
  16  0.500  0.500  0.516-   7 1.09
  17  0.500  0.500  0.535-   3 1.16
  18  0.500  0.500  0.494-   7 1.16
  19  0.000  0.000  0.556-   1 1.16
  20  0.000  0.000  0.473-   4 1.16
  21  0.500  0.500  0.452-   2 1.16
  22  0.000  0.000  0.431-   6 1.16
  23  0.000  0.000  0.514-   5 1.16
  24  0.500  0.500  0.577-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     5.1256414648
 COS(beta)  =    -0.0287833829
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.4360601319,  49.8713142027)


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 :    1950.7940

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.567460168
     0.500000000  0.500000000  0.463442652
     0.500000000  0.500000000  0.546656665
     0.000000000  1.000000000  0.484246155
     0.000000000  1.000000000  0.525853161
     0.000000000  1.000000000  0.442639149
     0.500000000  0.500000000  0.505049658
     0.500000000  0.500000000  0.588263671
     0.000000000  1.000000000  0.494950342
     0.000000000  1.000000000  0.453343335
     0.500000000  0.500000000  0.557360851
     0.000000000  1.000000000  0.536557348
     0.500000000  0.500000000  0.598967857
     0.500000000  0.500000000  0.474146839
     0.000000000  1.000000000  0.578164354
     0.500000000  0.500000000  0.515753845
     0.500000000  0.500000000  0.535291055
     0.500000000  0.500000000  0.493684049
     0.000000000  1.000000000  0.556094558
     0.000000000  1.000000000  0.472880546
     0.500000000  0.500000000  0.452077043
     0.000000000  1.000000000  0.431273540
     0.000000000  1.000000000  0.514487552
     0.500000000  0.500000000  0.576898061

  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  0.020546953  0.036684549     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.020051607     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.020051607

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     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=  24420
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1000
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2000
   support grid    NGXF=    80 NGYF=  192 NGZF= 2000
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.58 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 23.81249.64*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.               =      81.28       548.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.564548  1.066841  4.336376  0.318715
  Thomas-Fermi vector in A             =   1.602155
 
 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 :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1788.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-81.630890072 45.721322043     0.000000000  0.000000000  0.021871634

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.56746017
   0.50000000  0.50000000  0.46344265
   0.50000000  0.50000000  0.54665666
   0.00000000  0.00000000  0.48424616
   0.00000000  0.00000000  0.52585316
   0.00000000  0.00000000  0.44263915
   0.50000000  0.50000000  0.50504966
   0.50000000  0.50000000  0.58826367
   0.00000000  0.00000000  0.49495034
   0.00000000  0.00000000  0.45334334
   0.50000000  0.50000000  0.55736085
   0.00000000  0.00000000  0.53655735
   0.50000000  0.50000000  0.59896786
   0.50000000  0.50000000  0.47414684
   0.00000000  0.00000000  0.57816435
   0.50000000  0.50000000  0.51575384
   0.50000000  0.50000000  0.53529106
   0.50000000  0.50000000  0.49368405
   0.00000000  0.00000000  0.55609456
   0.00000000  0.00000000  0.47288055
   0.50000000  0.50000000  0.45207704
   0.00000000  0.00000000  0.43127354
   0.00000000  0.00000000  0.51448755
   0.50000000  0.50000000  0.57689806
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-50.52681781 28.29998432
   2.00931503-36.39816643 23.11249412
   2.00931503-43.80756621 27.26248628
   0.00000000-43.11741802 24.14999216
   0.00000000-46.82211792 26.22498824
   0.00000000-39.41271813 22.07499608
   2.00931503-40.10286632 25.18749020
   2.00931503-47.51226611 29.33748236
   0.00000000-44.07052189 24.68382400
   0.00000000-40.36582199 22.60882792
   2.00931503-44.76067007 27.79631812
   0.00000000-47.77522178 26.75882008
   2.00931503-48.46536997 29.87131420
   2.00931503-37.35127029 23.64632596
   0.00000000-51.47992167 28.83381616
   2.00931503-41.05597018 25.72132204
   2.00931503-42.79556905 26.69566840
   2.00931503-39.09086916 24.62067232
   0.00000000-49.51482065 27.73316644
   0.00000000-42.10542086 23.58317428
   2.00931503-35.38616927 22.54567624
   0.00000000-38.40072097 21.50817820
   0.00000000-45.81012076 25.65817036
   2.00931503-46.50026894 28.77066448
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  119513
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  119562
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  119704
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  119529
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  119533
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  119692
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  119613
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  119505
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  119707

 maximum and minimum number of plane-waves per node :     29967    29856

 maximum number of plane-waves:    119707
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  249
   IXMIN=  -10   IYMIN=  -24   IZMIN= -249


 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   407609. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      63292. kBytes
   fftplans  :      92408. kBytes
   grid      :     161387. kBytes
   one-center:         18. kBytes
   wavefun   :      60504. kBytes
 
     INWAV:  cpu time      3.0648: real time      3.0850
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =499
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 445607 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         1702 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.142
 Maximum number of real-space cells 8x 6x 1
 Maximum number of reciprocal cells 1x 2x19

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      1.4182: real time      1.4262
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     18.7631: real time     19.2639
       DOS:  cpu time      0.0017: real time      0.0019
    CHARGE:  cpu time      1.9558: real time      1.9765
    MIXING:  cpu time      0.0542: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time     22.1979: real time     22.7283

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2824765E+03  (-0.1263248E+03)
 number of electron      80.0000001 magnetization 
 augmentation part        1.0009958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000508      0.000285 electrons x Angstroem
 Tr[quadrupol]     -1023.460792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.004781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67169E+01    rms(broyden)= 0.67169E+01
  rms(prec ) = 0.73911E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.60163400
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43606.79804914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.22948215
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00276833
  eigenvalues    EBANDS =      -819.71981154
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       282.47647065 eV

  energy without entropy =      282.47923898  energy(sigma->0) =      282.47785481


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




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


    POTLOK:  cpu time      1.4297: real time      1.4390
    SETDIJ:  cpu time      0.0038: real time      0.0040
     EDDAV:  cpu time     26.8116: real time     27.0284
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.9131: real time      1.9259
    MIXING:  cpu time      0.0457: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     30.2047: real time     30.4442

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3511068E+03  (-0.6033373E+03)
 number of electron      80.0000001 magnetization 
 augmentation part        1.6233558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.126306     -0.630842 electrons x Angstroem
 Tr[quadrupol]      -898.014241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136128 eV
 added-field ion interaction         10.596860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43517E+01    rms(broyden)= 0.43516E+01
  rms(prec ) = 0.46313E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.06714782
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43129.22656665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       255.33287579
  PAW double counting   =      4643.18354181    -4656.57935144
  entropy T*S    EENTRO =        -0.00317065
  eigenvalues    EBANDS =     -1644.72488856
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.63028688 eV

  energy without entropy =      -68.62711623  energy(sigma->0) =      -68.62870155


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




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


    POTLOK:  cpu time      1.4193: real time      1.4275
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     21.4866: real time     21.6631
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8981: real time      1.9099
    MIXING:  cpu time      0.0474: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     24.8554: real time     25.0521

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1112769E+03  (-0.2297715E+03)
 number of electron      80.0000002 magnetization 
 augmentation part        2.6075884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.643521     -0.360435 electrons x Angstroem
 Tr[quadrupol]      -881.896148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044438 eV
 added-field ion interaction          6.054574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35532E+01    rms(broyden)= 0.35531E+01
  rms(prec ) = 0.36221E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523  0.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61655129
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43065.85019859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       255.01898499
  PAW double counting   =      5288.37675020    -5302.22047639
  entropy T*S    EENTRO =        -0.00000342
  eigenvalues    EBANDS =     -1814.16896201
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -179.90722894 eV

  energy without entropy =     -179.90722552  energy(sigma->0) =     -179.90722723


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




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


    POTLOK:  cpu time      1.4265: real time      1.4340
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.1026: real time     19.2636
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8758: real time      1.8871
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     22.4556: real time     22.6356

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1125358E+02  (-0.3886757E+02)
 number of electron      80.0000002 magnetization 
 augmentation part        2.8683223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723001     -0.404952 electrons x Angstroem
 Tr[quadrupol]      -884.697775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056093 eV
 added-field ion interaction          6.802362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26711E+01    rms(broyden)= 0.26711E+01
  rms(prec ) = 0.27219E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6421  0.6852  0.6852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.35268409
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43191.47551810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       262.40172399
  PAW double counting   =      5479.54333677    -5494.36439950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1706.93876568
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16081344 eV

  energy without entropy =     -191.16081344  energy(sigma->0) =     -191.16081344


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




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


    POTLOK:  cpu time      1.4271: real time      1.4350
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.4491: real time     19.5972
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8674: real time      1.8784
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     22.8034: real time     22.9708

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1138238E+02  (-0.2333902E+01)
 number of electron      80.0000002 magnetization 
 augmentation part        2.7534317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857443     -0.480252 electrons x Angstroem
 Tr[quadrupol]      -887.562644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078894 eV
 added-field ion interaction          8.067259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20439E+01    rms(broyden)= 0.20439E+01
  rms(prec ) = 0.20860E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9151
  1.1177  1.1177  0.7125  0.7125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.59477996
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43284.44607740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       267.71909139
  PAW double counting   =      5722.93219141    -5738.46100752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1608.43753206
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -179.77842922 eV

  energy without entropy =     -179.77842922  energy(sigma->0) =     -179.77842922


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




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


    POTLOK:  cpu time      1.4401: real time      1.4482
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.2670: real time     19.4217
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8815: real time      1.8939
    MIXING:  cpu time      0.0481: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time     22.6408: real time     22.8162

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1380521E+02  (-0.4020057E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4333160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.177979     -0.659784 electrons x Angstroem
 Tr[quadrupol]      -895.972198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148905 eV
 added-field ion interaction         11.083023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11209E+01    rms(broyden)= 0.11209E+01
  rms(prec ) = 0.11495E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9644
  1.2660  1.2660  0.7245  0.7827  0.7827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.54053384
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43494.86842879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.41810837
  PAW double counting   =      6312.43041810    -6329.31764468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1397.49633233
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -165.97322049 eV

  energy without entropy =     -165.97322049  energy(sigma->0) =     -165.97322049


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




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


    POTLOK:  cpu time      1.4499: real time      1.4578
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.1114: real time     20.2633
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8714: real time      1.8828
    MIXING:  cpu time      0.0497: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     23.4862: real time     23.6576

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.3592832E+01  (-0.7087039E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3057110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287531     -0.721144 electrons x Angstroem
 Tr[quadrupol]      -900.158779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177889 eV
 added-field ion interaction         12.113748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73553E+00    rms(broyden)= 0.73553E+00
  rms(prec ) = 0.75814E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1188
  1.6159  1.6159  0.9177  0.9177  0.8228  0.8228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.54227441
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43564.59996053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.00784496
  PAW double counting   =      6723.49844114    -6740.55559982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1328.59351344
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.38038828 eV

  energy without entropy =     -162.38038828  energy(sigma->0) =     -162.38038828


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




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


    POTLOK:  cpu time      1.4542: real time      1.4630
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     20.7811: real time     20.9372
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8763: real time      1.8914
    MIXING:  cpu time      0.0507: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time     24.1663: real time     24.3466

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.2331070E+01  (-0.1358628E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4477552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244746     -0.697180 electrons x Angstroem
 Tr[quadrupol]      -902.375966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166263 eV
 added-field ion interaction         11.711202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47446E+00    rms(broyden)= 0.47445E+00
  rms(prec ) = 0.49333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0699
  1.5275  1.5275  0.9782  0.9782  0.9071  0.9071  0.6640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.15135434
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43549.06465623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.38753303
  PAW double counting   =      7037.49019850    -7053.90299217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1340.43088108
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.04931862 eV

  energy without entropy =     -160.04931862  energy(sigma->0) =     -160.04931862


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




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


    POTLOK:  cpu time      1.4505: real time      1.4597
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     19.9413: real time     20.1195
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8676: real time      1.8848
    MIXING:  cpu time      0.0522: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     23.3156: real time     23.5210

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.7494667E+00  (-0.2642158E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3759827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275686     -0.714509 electrons x Angstroem
 Tr[quadrupol]      -904.093686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174631 eV
 added-field ion interaction         12.002299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23743E+00    rms(broyden)= 0.23743E+00
  rms(prec ) = 0.25696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1042
  1.7731  1.7731  1.0134  1.0134  0.9067  0.9067  0.7239  0.7239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.43408382
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43583.90430339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.20340759
  PAW double counting   =      7144.23872194    -7160.85996883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1306.73191806
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.29985192 eV

  energy without entropy =     -159.29985192  energy(sigma->0) =     -159.29985192


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




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


    POTLOK:  cpu time      1.4498: real time      1.4576
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     21.5964: real time     21.7867
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8736: real time      1.8879
    MIXING:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     24.9753: real time     25.1881

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.2572225E+00  (-0.2500504E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3706977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263497     -0.707682 electrons x Angstroem
 Tr[quadrupol]      -905.346724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171310 eV
 added-field ion interaction         11.887622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16650E+00    rms(broyden)= 0.16650E+00
  rms(prec ) = 0.18821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1800
  1.9872  1.9872  1.1670  1.1670  0.9510  0.9510  0.8098  0.8098  0.7904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.32272802
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43590.22656271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.17067464
  PAW double counting   =      7158.99508254    -7175.55159539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1300.07308156
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.04262947 eV

  energy without entropy =     -159.04262947  energy(sigma->0) =     -159.04262947


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




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


    POTLOK:  cpu time      1.4536: real time      1.4625
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     20.6154: real time     20.7812
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8671: real time      1.8794
    MIXING:  cpu time      0.0553: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time     23.9954: real time     24.1828

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.3701860E+00  (-0.1943869E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3661328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260344     -0.705917 electrons x Angstroem
 Tr[quadrupol]      -908.047379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170456 eV
 added-field ion interaction         11.857963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10320E+00    rms(broyden)= 0.10320E+00
  rms(prec ) = 0.12701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1957
  2.0997  2.0997  1.2748  1.2748  0.9534  0.9534  0.8406  0.8406  0.8100  0.8100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.29392195
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43612.56461576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.77448651
  PAW double counting   =      7208.94787252    -7225.48948176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1277.95475191
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.67244345 eV

  energy without entropy =     -158.67244345  energy(sigma->0) =     -158.67244345


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




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


    POTLOK:  cpu time      1.4459: real time      1.4537
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     20.2810: real time     20.4416
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8801: real time      1.8934
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     23.6666: real time     23.8485

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1187516E+00  (-0.9349287E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3570211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260239     -0.705858 electrons x Angstroem
 Tr[quadrupol]      -909.768566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170427 eV
 added-field ion interaction         11.856969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69080E-01    rms(broyden)= 0.69080E-01
  rms(prec ) = 0.96748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2458
  2.4810  2.4810  1.3439  1.3439  0.9672  0.9672  0.8671  0.8671  0.8438  0.7709
  0.7709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.29295663
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43625.44803062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.06033254
  PAW double counting   =      7208.23121453    -7224.79489678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1265.21539311
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.55369182 eV

  energy without entropy =     -158.55369182  energy(sigma->0) =     -158.55369182


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




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


    POTLOK:  cpu time      1.4458: real time      1.4546
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.3800: real time     19.5741
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8715: real time      1.8853
    MIXING:  cpu time      0.0586: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time     22.7596: real time     22.9766

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1152494E+00  (-0.2586615E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3544178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252086     -0.701291 electrons x Angstroem
 Tr[quadrupol]      -912.450417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168229 eV
 added-field ion interaction         11.780263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67954E-01    rms(broyden)= 0.67954E-01
  rms(prec ) = 0.92086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3288
  2.9223  2.9223  1.3743  1.3743  0.9904  0.9904  1.0790  1.0790  0.8346  0.8346
  0.7724  0.7724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21844875
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43639.41653672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.10593066
  PAW double counting   =      7191.81278282    -7208.36530029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1251.11389265
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.43844244 eV

  energy without entropy =     -158.43844244  energy(sigma->0) =     -158.43844244


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




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


    POTLOK:  cpu time      1.4407: real time      1.4486
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     20.2899: real time     20.4453
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8822: real time      1.8936
    MIXING:  cpu time      0.0604: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time     23.6782: real time     23.8535

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1109855E+00  (-0.2816126E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3489288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249766     -0.699992 electrons x Angstroem
 Tr[quadrupol]      -915.577837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167606 eV
 added-field ion interaction         11.758432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54093E-01    rms(broyden)= 0.54093E-01
  rms(prec ) = 0.77992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3772
  3.8807  2.4249  1.6728  1.3008  1.3008  0.9756  0.9756  1.1109  1.0068  0.8561
  0.8561  0.7715  0.7715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.19724090
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43656.94597771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.30871547
  PAW double counting   =      7191.97741504    -7208.53233228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1233.65264334
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.32745693 eV

  energy without entropy =     -158.32745693  energy(sigma->0) =     -158.32745693


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




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


    POTLOK:  cpu time      1.4474: real time      1.4550
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.9435: real time     20.1055
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8671: real time      1.8802
    MIXING:  cpu time      0.0634: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time     23.3251: real time     23.5084

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.7433861E-01  (-0.1456720E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3454817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248892     -0.699503 electrons x Angstroem
 Tr[quadrupol]      -918.287556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167372 eV
 added-field ion interaction         11.750216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38522E-01    rms(broyden)= 0.38522E-01
  rms(prec ) = 0.64494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4186
  4.5967  2.4330  1.6231  1.6231  1.2702  1.2702  0.9753  0.9753  0.8356  0.8356
  0.9405  0.9405  0.7707  0.7707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.18925922
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43669.95694774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.38782836
  PAW double counting   =      7194.66409078    -7211.21664543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1220.64082852
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.25311832 eV

  energy without entropy =     -158.25311832  energy(sigma->0) =     -158.25311832


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




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


    POTLOK:  cpu time      1.4383: real time      1.4478
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.1059: real time     19.2642
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8693: real time      1.8830
    MIXING:  cpu time      0.0647: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time     22.4819: real time     22.6638

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1258694E+00  (-0.3371131E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3470202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242341     -0.695833 electrons x Angstroem
 Tr[quadrupol]      -924.543264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165621 eV
 added-field ion interaction         11.688576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51926E-01    rms(broyden)= 0.51926E-01
  rms(prec ) = 0.68525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4987
  5.1085  2.8932  1.8636  1.8636  1.2814  1.2814  0.9744  0.9744  1.1259  1.1259
  0.8370  0.8370  0.7984  0.7579  0.7579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.12937072
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43695.06232469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.30765657
  PAW double counting   =      7190.50955486    -7207.03408765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1195.29754375
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12724895 eV

  energy without entropy =     -158.12724895  energy(sigma->0) =     -158.12724895


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




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


    POTLOK:  cpu time      1.4461: real time      1.4543
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.6028: real time     19.7579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8755: real time      1.8868
    MIXING:  cpu time      0.0683: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time     22.9963: real time     23.1713

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1048172E+00  (-0.3125598E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3420664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247118     -0.698509 electrons x Angstroem
 Tr[quadrupol]      -931.025830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166897 eV
 added-field ion interaction         11.733524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40346E-01    rms(broyden)= 0.40346E-01
  rms(prec ) = 0.54808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6370
  6.7772  3.4992  2.0168  2.0168  1.2832  1.2832  1.2640  1.2640  0.9750  0.9750
  0.8371  0.8371  0.7946  0.7946  0.7874  0.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.17304195
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43722.15691049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.40165436
  PAW double counting   =      7189.18888080    -7205.72314915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1168.22607426
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.02243180 eV

  energy without entropy =     -158.02243180  energy(sigma->0) =     -158.02243180


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




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


    POTLOK:  cpu time      1.4445: real time      1.4521
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.1344: real time     19.2758
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8768: real time      1.8890
    MIXING:  cpu time      0.0684: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time     22.5277: real time     22.6894

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.8338075E-01  (-0.4414710E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3341500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261350     -0.706480 electrons x Angstroem
 Tr[quadrupol]      -938.475541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170728 eV
 added-field ion interaction         11.867427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26363E-01    rms(broyden)= 0.26363E-01
  rms(prec ) = 0.39930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7839
  8.8858  4.0349  2.2396  2.2396  1.3381  1.3381  1.2434  1.2434  0.9737  0.9737
  0.9252  0.9252  0.8353  0.8353  0.7735  0.7607  0.7607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.30311375
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43752.07156980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.54526094
  PAW double counting   =      7185.92487642    -7202.47149475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1138.48936260
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.93905105 eV

  energy without entropy =     -157.93905105  energy(sigma->0) =     -157.93905105


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




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


    POTLOK:  cpu time      1.4420: real time      1.4494
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.1030: real time     19.2436
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8721: real time      1.8833
    MIXING:  cpu time      0.0727: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     22.4936: real time     22.6533

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3468158E-01  (-0.1714075E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3349361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275717     -0.714527 electrons x Angstroem
 Tr[quadrupol]      -942.972104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174639 eV
 added-field ion interaction         12.002593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26930E-01    rms(broyden)= 0.26930E-01
  rms(prec ) = 0.38112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8909
 11.0853  4.1295  2.2937  2.2937  1.5206  1.5206  1.2544  1.2544  0.9744  0.9744
  1.0109  1.0109  0.8336  0.8336  0.7650  0.7650  0.7582  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.43436903
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43766.15942582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49834603
  PAW double counting   =      7184.73809698    -7201.26689731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1124.46898338
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.90436946 eV

  energy without entropy =     -157.90436946  energy(sigma->0) =     -157.90436946


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




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


    POTLOK:  cpu time      1.4401: real time      1.4481
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     20.9590: real time     21.1197
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8772: real time      1.8888
    MIXING:  cpu time      0.0765: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time     24.3565: real time     24.5373

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.2190744E-01  (-0.5444505E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3340704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290631     -0.722880 electrons x Angstroem
 Tr[quadrupol]      -946.052185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178747 eV
 added-field ion interaction         12.142915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24276E-01    rms(broyden)= 0.24276E-01
  rms(prec ) = 0.34853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0097
 13.4281  4.4352  2.4601  2.4601  1.5833  1.5833  1.2689  1.2689  0.9753  0.9753
  1.0253  1.0253  0.8813  0.8813  0.8217  0.8217  0.7714  0.7591  0.7591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.57058378
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43776.05782282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.53464740
  PAW double counting   =      7186.93401045    -7203.45930893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1114.72469689
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.88246202 eV

  energy without entropy =     -157.88246202  energy(sigma->0) =     -157.88246202


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




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


    POTLOK:  cpu time      1.4352: real time      1.4428
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     20.0982: real time     20.2576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8727: real time      1.8866
    MIXING:  cpu time      0.0796: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time     23.4895: real time     23.6709

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2399509E-01  (-0.4462447E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3307100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313874     -0.735899 electrons x Angstroem
 Tr[quadrupol]      -949.615626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185243 eV
 added-field ion interaction         12.361597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16273E-01    rms(broyden)= 0.16273E-01
  rms(prec ) = 0.27949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1454
 16.3229  4.6590  2.7950  2.6296  1.5664  1.5664  1.2757  1.2757  0.9752  0.9752
  1.1698  1.1698  0.8271  0.8271  0.8873  0.8873  0.7691  0.7691  0.8141  0.7468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.78276963
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43786.37720427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58315603
  PAW double counting   =      7186.33631040    -7202.86727348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1104.63635024
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.85846693 eV

  energy without entropy =     -157.85846693  energy(sigma->0) =     -157.85846693


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




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


    POTLOK:  cpu time      1.4314: real time      1.4405
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.6100: real time     18.7651
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8831: real time      1.8957
    MIXING:  cpu time      0.0822: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time     22.0106: real time     22.1880

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2551804E-01  (-0.2335695E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3301038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344633     -0.753127 electrons x Angstroem
 Tr[quadrupol]      -953.829152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194018 eV
 added-field ion interaction         12.650995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14487E-01    rms(broyden)= 0.14487E-01
  rms(prec ) = 0.25051E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2556
 18.2641  5.1686  3.3808  2.3781  2.1183  1.4956  1.4956  1.2707  1.2707  0.9753
  0.9753  1.0192  1.0192  0.8265  0.8265  0.8859  0.8859  0.7651  0.7651  0.7909
  0.7909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06339311
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43796.99726850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59428940
  PAW double counting   =      7187.01233291    -7203.54149679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1094.28432402
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.83294890 eV

  energy without entropy =     -157.83294890  energy(sigma->0) =     -157.83294890


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




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


    POTLOK:  cpu time      1.4200: real time      1.4302
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.4316: real time     19.5875
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8847: real time      1.9013
    MIXING:  cpu time      0.0870: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time     22.8271: real time     23.0104

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.2838717E-01  (-0.3397290E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3280966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.394383     -0.780992 electrons x Angstroem
 Tr[quadrupol]      -959.344329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208640 eV
 added-field ion interaction         13.119067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10724E-01    rms(broyden)= 0.10724E-01
  rms(prec ) = 0.20608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3852
 20.2903  6.1949  3.8925  2.6802  2.1619  1.5824  1.5824  1.2758  1.2758  0.9753
  0.9753  1.0575  1.0575  0.9213  0.9213  0.8405  0.8405  0.7792  0.7594  0.7594
  0.8255  0.8255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.51684225
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43809.19889696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61474149
  PAW double counting   =      7189.23840323    -7205.77169483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1082.52408189
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80456172 eV

  energy without entropy =     -157.80456172  energy(sigma->0) =     -157.80456172


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




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


    POTLOK:  cpu time      1.4196: real time      1.4293
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.5911: real time     18.7470
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.9137: real time      1.9278
    MIXING:  cpu time      0.0889: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     22.0176: real time     22.1979

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1184898E+00  (-0.2876864E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.2833308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.458391     -0.816842 electrons x Angstroem
 Tr[quadrupol]      -965.098633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228234 eV
 added-field ion interaction         13.721281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21950E+00    rms(broyden)= 0.21950E+00
  rms(prec ) = 0.26961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2823
 20.3044  6.1948  3.8969  2.6747  2.1639  1.5825  1.5825  1.2758  1.2758  0.9753
  0.9753  1.0587  1.0587  0.9203  0.9203  0.8404  0.8404  0.7792  0.7595  0.7595
  0.8264  0.8264  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.09946235
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.99089878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59161207
  PAW double counting   =      7190.87243248    -7207.40541118
  entropy T*S    EENTRO =        -0.00374982
  eigenvalues    EBANDS =     -1073.40662360
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.92305149 eV

  energy without entropy =     -157.91930168  energy(sigma->0) =     -157.92117659


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




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


    POTLOK:  cpu time      1.4204: real time      1.4294
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.9211: real time     19.0768
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.9043: real time      1.9158
    MIXING:  cpu time      0.0976: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     22.3472: real time     22.5240

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1063324E+00  (-0.5570076E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3081144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.430911     -0.801451 electrons x Angstroem
 Tr[quadrupol]      -962.736371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219715 eV
 added-field ion interaction         13.462744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99729E-01    rms(broyden)= 0.99728E-01
  rms(prec ) = 0.11691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1876
 20.3026  6.1949  3.8952  2.6771  2.1618  1.5824  1.5824  1.2758  1.2758  0.9753
  0.9753  1.0582  1.0582  0.9208  0.9208  0.8404  0.8404  0.8264  0.8264  0.7595
  0.7595  0.7792  0.0079  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.84944460
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43812.35569716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58926176
  PAW double counting   =      7192.27914849    -7208.81507997
  entropy T*S    EENTRO =        -0.00218228
  eigenvalues    EBANDS =     -1079.68173953
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81671909 eV

  energy without entropy =     -157.81453681  energy(sigma->0) =     -157.81562795


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




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


    POTLOK:  cpu time      1.4217: real time      1.4304
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     21.3982: real time     21.5979
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.9060: real time      1.9181
    MIXING:  cpu time      0.0966: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time     24.8263: real time     25.0474

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1698968E-02  (-0.4736855E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3079787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.430247     -0.801079 electrons x Angstroem
 Tr[quadrupol]      -962.656281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219511 eV
 added-field ion interaction         13.456496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99385E-01    rms(broyden)= 0.99385E-01
  rms(prec ) = 0.11655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1129
 20.2882  6.2018  3.9174  2.6495  2.1650  1.5914  1.5914  1.2760  1.2760  0.9753
  0.9753  1.0916  1.0916  0.9108  0.9108  0.8378  0.8378  0.8219  0.8219  0.7736
  0.7605  0.7605  0.1481  0.0740  0.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.84340028
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43812.16925390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58887129
  PAW double counting   =      7192.22862295    -7208.76476831
  entropy T*S    EENTRO =        -0.00218228
  eigenvalues    EBANDS =     -1079.85983514
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81502013 eV

  energy without entropy =     -157.81283785  energy(sigma->0) =     -157.81392899


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




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


    POTLOK:  cpu time      1.4212: real time      1.4293
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     21.1182: real time     21.2824
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.9025: real time      1.9150
    MIXING:  cpu time      0.1039: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     24.5499: real time     24.7353

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4531286E-03  (-0.1123321E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3077939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.431265     -0.801649 electrons x Angstroem
 Tr[quadrupol]      -962.587727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219823 eV
 added-field ion interaction         13.466067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10046E+00    rms(broyden)= 0.10046E+00
  rms(prec ) = 0.11750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0919
 20.4997  6.2932  3.9504  2.6165  2.2010  1.5869  1.5869  1.2759  1.2759  0.9753
  0.9753  1.1109  1.1109  0.9056  0.9056  0.8319  0.8319  0.8331  0.8331  0.7633
  0.7633  0.7684  0.5977  0.5977  0.0763  0.2226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.85265956
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43811.92043068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58999830
  PAW double counting   =      7191.87018764    -7208.40548295
  entropy T*S    EENTRO =        -0.00218235
  eigenvalues    EBANDS =     -1080.12034777
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81547325 eV

  energy without entropy =     -157.81329090  energy(sigma->0) =     -157.81438208


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




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


    POTLOK:  cpu time      1.4239: real time      1.4322
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.2775: real time     19.4200
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8975: real time      1.9095
    MIXING:  cpu time      0.1080: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time     22.7106: real time     22.8740

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2255928E-01  (-0.5838035E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3235132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.407856     -0.788538 electrons x Angstroem
 Tr[quadrupol]      -962.999265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212691 eV
 added-field ion interaction         13.245825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25518E-01    rms(broyden)= 0.25515E-01
  rms(prec ) = 0.28416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1616
 20.7308  7.9245  4.0246  2.9450  1.8327  1.8327  0.8829  0.8829  1.2770  1.2770
  1.3519  1.3519  0.9751  0.9751  1.2060  1.2060  0.8634  0.8634  0.8243  0.8243
  0.8386  0.8386  0.7670  0.7670  0.7609  0.0758  0.2650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.63954888
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43812.22623376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58755266
  PAW double counting   =      7194.97257081    -7211.51325842
  entropy T*S    EENTRO =        -0.00169722
  eigenvalues    EBANDS =     -1079.57152191
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79291397 eV

  energy without entropy =     -157.79121675  energy(sigma->0) =     -157.79206536


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




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


    POTLOK:  cpu time      1.4270: real time      1.4344
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.0974: real time     18.2383
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8845: real time      1.8971
    MIXING:  cpu time      0.1134: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time     21.5262: real time     21.6878

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2607960E-02  (-0.3308638E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3248660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.396051     -0.781926 electrons x Angstroem
 Tr[quadrupol]      -965.002209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209140 eV
 added-field ion interaction         13.134758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17895E-01    rms(broyden)= 0.17895E-01
  rms(prec ) = 0.20076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2368
 21.3631  9.4250  3.7072  3.7072  2.0217  2.0217  0.9204  0.9204  1.2784  1.2784
  1.4529  1.4529  1.2939  1.2939  0.9750  0.9750  0.9095  0.9095  0.8307  0.8307
  0.8520  0.8520  0.7627  0.7627  0.7485  0.7485  0.0758  0.2602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.53203389
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43814.38582077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56004012
  PAW double counting   =      7195.19266733    -7211.73084688
  entropy T*S    EENTRO =        -0.00168752
  eigenvalues    EBANDS =     -1077.27681718
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79030601 eV

  energy without entropy =     -157.78861849  energy(sigma->0) =     -157.78946225


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




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


    POTLOK:  cpu time      1.4213: real time      1.4290
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.2905: real time     19.4351
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8854: real time      1.8968
    MIXING:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     22.7161: real time     22.8809

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2197657E-02  (-0.3785045E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3297802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361099     -0.762349 electrons x Angstroem
 Tr[quadrupol]      -966.096039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198798 eV
 added-field ion interaction         12.805912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20585E-01    rms(broyden)= 0.20584E-01
  rms(prec ) = 0.25880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3089
 22.0655 11.1090  3.8724  3.8724  2.1650  2.1650  0.9122  0.9122  1.5929  1.5929
  1.2759  1.2759  1.3570  1.3570  0.9750  0.9750  0.8847  0.8847  0.9243  0.9243
  0.8311  0.8311  0.7736  0.7833  0.7833  0.7623  0.7623  0.0758  0.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21352870
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43815.76329903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57756125
  PAW double counting   =      7194.47328918    -7211.01013873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1075.60357003
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79250367 eV

  energy without entropy =     -157.79250367  energy(sigma->0) =     -157.79250367


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




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


    POTLOK:  cpu time      1.4203: real time      1.4283
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.1220: real time     20.2740
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8748: real time      1.8862
    MIXING:  cpu time      0.1212: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time     23.5421: real time     23.7141

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4181855E-02  (-0.1352719E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3305213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.327931     -0.743772 electrons x Angstroem
 Tr[quadrupol]      -966.646017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189228 eV
 added-field ion interaction         12.493850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21835E-01    rms(broyden)= 0.21835E-01
  rms(prec ) = 0.26976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3305
 21.9768 12.3543  4.0697  4.0697  2.3186  2.3186  1.7643  1.7643  0.9143  0.9143
  1.2766  1.2766  1.3128  1.3128  0.9751  0.9751  0.9194  0.9194  0.9154  0.9154
  0.8319  0.8319  0.8209  0.8209  0.7606  0.7606  0.7439  0.7439  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91103762
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43816.64255817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57142853
  PAW double counting   =      7193.60507490    -7210.14014225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1074.42165114
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79668552 eV

  energy without entropy =     -157.79668552  energy(sigma->0) =     -157.79668552


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




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


    POTLOK:  cpu time      1.4218: real time      1.4296
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.9198: real time     19.0744
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8718: real time      1.8856
    MIXING:  cpu time      0.1295: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     22.3469: real time     22.5241

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.5405909E-02  (-0.6168685E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3309350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295267     -0.725477 electrons x Angstroem
 Tr[quadrupol]      -966.467355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180033 eV
 added-field ion interaction         12.186534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20632E-01    rms(broyden)= 0.20632E-01
  rms(prec ) = 0.26149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4096
 21.0218 14.9503  4.2734  4.2734  2.8544  2.8544  2.0362  0.9107  0.9107  1.6076
  1.6076  1.2774  1.2774  1.2423  1.2423  0.9750  0.9750  0.8816  0.8816  0.9273
  0.9273  0.8288  0.8288  0.7654  0.7654  0.8181  0.8181  0.8146  0.8146  0.0758
  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.61291610
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43815.86289576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56903044
  PAW double counting   =      7192.94663669    -7209.48124935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1074.90665453
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80209143 eV

  energy without entropy =     -157.80209143  energy(sigma->0) =     -157.80209143


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




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


    POTLOK:  cpu time      1.4233: real time      1.4323
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.1092: real time     19.2569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8720: real time      1.8831
    MIXING:  cpu time      0.1405: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     22.5486: real time     22.7179

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.5824136E-02  (-0.1054560E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3311986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243551     -0.696511 electrons x Angstroem
 Tr[quadrupol]      -966.896245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165944 eV
 added-field ion interaction         11.699959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19152E-01    rms(broyden)= 0.19152E-01
  rms(prec ) = 0.24958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4182
 19.2442 17.5868  4.5518  4.5518  2.9675  2.9675  1.8546  1.7744  1.7744  0.9101
  0.9101  1.2776  1.2776  1.2904  1.2904  0.9750  0.9750  0.9779  0.9779  0.8843
  0.8843  0.8297  0.8297  0.8296  0.8296  0.7922  0.7922  0.7519  0.7519  0.7356
  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.14043034
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.27601727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57879686
  PAW double counting   =      7192.20300641    -7208.73764495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1073.03661195
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80791557 eV

  energy without entropy =     -157.80791557  energy(sigma->0) =     -157.80791557


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




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


    POTLOK:  cpu time      1.4199: real time      1.4275
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     21.1129: real time     21.2740
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8671: real time      1.8787
    MIXING:  cpu time      0.1330: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time     24.5378: real time     24.7194

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2603672E-02  (-0.5291105E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3312955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221571     -0.684200 electrons x Angstroem
 Tr[quadrupol]      -967.048379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160129 eV
 added-field ion interaction         11.493162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19657E-01    rms(broyden)= 0.19657E-01
  rms(prec ) = 0.25391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3604
 18.7870 18.0572  4.5876  4.5876  2.9943  2.9943  1.8599  1.8599  1.7263  0.9103
  0.9103  1.2777  1.2777  1.3011  1.3011  0.9750  0.9750  1.0186  1.0186  0.8808
  0.8808  0.8296  0.8296  0.8326  0.8326  0.7794  0.7794  0.7660  0.7660  0.6051
  0.0758  0.2606  0.3550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.93944806
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.75875217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58216431
  PAW double counting   =      7192.18172725    -7208.71759130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1072.35764038
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81051924 eV

  energy without entropy =     -157.81051924  energy(sigma->0) =     -157.81051924


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




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


    POTLOK:  cpu time      1.4188: real time      1.4277
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.7831: real time     20.9442
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8703: real time      1.8825
    MIXING:  cpu time      0.1442: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time     24.2208: real time     24.4040

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.9274852E-03  (-0.5155421E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3312841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213258     -0.679544 electrons x Angstroem
 Tr[quadrupol]      -967.127295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157957 eV
 added-field ion interaction         11.414947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19634E-01    rms(broyden)= 0.19634E-01
  rms(prec ) = 0.25372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4122
 19.5420 19.5420  4.7270  4.7270  2.9801  2.9801  1.7692  1.7692  1.7351  0.9112
  0.9112  1.2786  1.2786  1.2714  1.2714  0.9753  0.9753  0.9750  0.9750  1.0185
  1.0185  0.9128  0.9128  0.8298  0.8298  0.8789  0.8789  0.7716  0.7713  0.7713
  0.7452  0.7452  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.86340538
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.01916261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58418990
  PAW double counting   =      7192.22291524    -7208.75954599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1072.02337364
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81144673 eV

  energy without entropy =     -157.81144673  energy(sigma->0) =     -157.81144673


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




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


    POTLOK:  cpu time      1.4145: real time      1.4224
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.1144: real time     20.2720
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.8806: real time      1.8931
    MIXING:  cpu time      0.1472: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time     23.5607: real time     23.7397

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2278292E-02  (-0.1091213E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3315266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.190624     -0.666866 electrons x Angstroem
 Tr[quadrupol]      -967.518857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152119 eV
 added-field ion interaction         11.201996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19621E-01    rms(broyden)= 0.19621E-01
  rms(prec ) = 0.25329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5016
 22.7994 17.8252  4.7163  4.7163  4.2774  2.9123  2.4831  2.4831  1.8065  1.8065
  0.9110  0.9110  1.2772  1.2772  1.3274  1.3274  0.9750  0.9750  1.0257  0.9286
  0.9286  0.8596  0.8596  0.8232  0.8232  0.8395  0.8395  0.7680  0.7680  0.7671
  0.7671  0.7064  0.7064  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.65629267
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.98783220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58771036
  PAW double counting   =      7192.37760705    -7208.91550891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1070.85211897
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81372502 eV

  energy without entropy =     -157.81372502  energy(sigma->0) =     -157.81372502


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




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


    POTLOK:  cpu time      1.4095: real time      1.4175
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.9283: real time     19.0745
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.8812: real time      1.8932
    MIXING:  cpu time      0.1557: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time     22.3799: real time     22.5470

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4962915E-02  (-0.5370730E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3319511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.141956     -0.639607 electrons x Angstroem
 Tr[quadrupol]      -968.426695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139937 eV
 added-field ion interaction         10.744100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19381E-01    rms(broyden)= 0.19381E-01
  rms(prec ) = 0.25060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4656
 20.4617 20.4617  5.5288  4.3217  4.3217  2.6719  2.6719  2.5251  1.8176  1.8176
  0.9110  0.9110  1.2774  1.2774  1.3229  1.3229  0.9750  0.9750  0.0758  1.0554
  0.8651  0.8651  0.9049  0.9049  0.8235  0.8235  0.8521  0.8521  0.7656  0.7656
  0.7700  0.6590  0.6590  0.6433  0.6433  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.21057841
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.28118649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59553198
  PAW double counting   =      7193.13373275    -7209.67499219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1068.12247739
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81868793 eV

  energy without entropy =     -157.81868793  energy(sigma->0) =     -157.81868793


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




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


    POTLOK:  cpu time      1.4027: real time      1.4112
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     21.2587: real time     21.4507
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8738: real time      1.8879
    MIXING:  cpu time      0.1622: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time     24.7010: real time     24.9167

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1364910E-02  (-0.2606549E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3319660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.131160     -0.633561 electrons x Angstroem
 Tr[quadrupol]      -968.621346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137303 eV
 added-field ion interaction         10.642527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19963E-01    rms(broyden)= 0.19963E-01
  rms(prec ) = 0.25548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4709
 22.2271 19.8263  6.3534  3.9945  3.9945  2.7852  2.7852  2.3907  1.8676  1.8676
  0.9109  0.9109  1.2771  1.2771  1.3379  1.3379  0.9750  0.9750  0.7957  0.7957
  1.1026  0.8608  0.8608  0.8928  0.8928  0.8310  0.8310  0.8019  0.8019  0.7621
  0.7621  0.7634  0.7634  0.7381  0.7381  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.11163887
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.70439093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59744647
  PAW double counting   =      7193.57360437    -7210.11590439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1067.60257223
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.82005284 eV

  energy without entropy =     -157.82005284  energy(sigma->0) =     -157.82005284


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




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


    POTLOK:  cpu time      1.4042: real time      1.4138
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     20.6889: real time     20.9006
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8662: real time      1.8817
    MIXING:  cpu time      0.1649: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time     24.1282: real time     24.3659

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6480541E-03  (-0.9561649E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3315649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.131728     -0.633879 electrons x Angstroem
 Tr[quadrupol]      -968.887703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137441 eV
 added-field ion interaction         10.647870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19937E-01    rms(broyden)= 0.19937E-01
  rms(prec ) = 0.25447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6641
 30.1441 17.9796  7.3937  3.7003  3.7003  3.6764  3.6764  2.4161  1.9103  1.9103
  0.9109  0.9109  1.2759  1.2759  1.3455  1.3455  1.0867  1.0867  0.9750  0.9750
  1.0205  0.9640  0.9640  0.8595  0.8595  0.8259  0.8259  0.8485  0.7981  0.7981
  0.7869  0.7588  0.7588  0.7270  0.7270  0.6792  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.11684373
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.03144068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59857333
  PAW double counting   =      7193.66676689    -7210.20877688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1067.28149618
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81940479 eV

  energy without entropy =     -157.81940479  energy(sigma->0) =     -157.81940479


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




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


    POTLOK:  cpu time      1.3968: real time      1.4048
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     18.2768: real time     18.4142
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8755: real time      1.8878
    MIXING:  cpu time      0.1734: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time     21.7262: real time     21.8851

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.5873586E-03  (-0.2032021E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3315358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.120740     -0.627725 electrons x Angstroem
 Tr[quadrupol]      -969.463965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134786 eV
 added-field ion interaction         10.544493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20968E-01    rms(broyden)= 0.20968E-01
  rms(prec ) = 0.26182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6905
 32.4721 17.3904  7.8894  3.8403  3.8403  3.8235  3.8235  2.1205  2.1205  0.9109
  0.9109  1.6337  1.6337  1.2779  1.2779  1.2630  1.2630  0.9751  0.9751  1.1128
  1.1128  0.9138  0.9138  0.8847  0.8847  0.8318  0.8318  0.8357  0.8357  0.7772
  0.7772  0.7744  0.7744  0.7605  0.7605  0.6842  0.6842  0.0758  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.01612269
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.75259764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59942104
  PAW double counting   =      7194.63612869    -7211.17879909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1066.46039284
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81999215 eV

  energy without entropy =     -157.81999215  energy(sigma->0) =     -157.81999215


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




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


    POTLOK:  cpu time      1.3970: real time      1.4051
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.6027: real time     20.7753
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8704: real time      1.8846
    MIXING:  cpu time      0.1803: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time     24.0540: real time     24.2501

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.4132834E-03  (-0.1970167E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3309920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.116225     -0.625196 electrons x Angstroem
 Tr[quadrupol]      -969.913069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133702 eV
 added-field ion interaction         10.502016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20784E-01    rms(broyden)= 0.20784E-01
  rms(prec ) = 0.25895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7090
 33.1457 17.9888  8.3518  3.8137  3.8137  3.9652  3.9652  2.1752  2.1752  1.6889
  1.6889  0.9109  0.9109  1.2773  1.2773  1.3150  1.3150  1.2376  1.2376  0.9750
  0.9750  0.9517  0.9517  0.8903  0.8903  0.8308  0.8308  0.8655  0.8655  0.7991
  0.7991  0.7822  0.7822  0.7575  0.7575  0.7243  0.7243  0.0758  0.6174  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.97472908
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.38041143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60890704
  PAW double counting   =      7195.26159202    -7211.80470159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1065.79981897
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81957886 eV

  energy without entropy =     -157.81957886  energy(sigma->0) =     -157.81957886


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




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


    POTLOK:  cpu time      1.4042: real time      1.4125
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.9351: real time     19.0746
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8758: real time      1.8870
    MIXING:  cpu time      0.1856: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time     22.4045: real time     22.5646

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2737515E-03  (-0.8671077E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3310181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.119736     -0.627162 electrons x Angstroem
 Tr[quadrupol]      -969.811295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134544 eV
 added-field ion interaction         10.535050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20018E-01    rms(broyden)= 0.20018E-01
  rms(prec ) = 0.25258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7453
 35.1881 17.3170  8.7885  4.3490  3.9033  3.9033  3.8770  2.5265  2.5265  1.7754
  1.7754  0.9109  0.9109  1.2774  1.2774  1.3564  1.3564  1.2071  1.2071  0.9750
  0.9750  0.9395  0.9395  0.8839  0.8839  0.9447  0.9447  0.8319  0.8319  0.8556
  0.8556  0.7753  0.7710  0.7710  0.7606  0.7606  0.7171  0.7171  0.0758  0.6510
  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.00692113
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.45491856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60344116
  PAW double counting   =      7194.59786855    -7211.13948497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1066.75325743
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81930511 eV

  energy without entropy =     -157.81930511  energy(sigma->0) =     -157.81930511


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




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


    POTLOK:  cpu time      1.4024: real time      1.4097
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.0821: real time     20.2447
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8735: real time      1.8852
    MIXING:  cpu time      0.1992: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time     23.5608: real time     23.7440

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.1281718E-02  (-0.1374643E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3308430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.119285     -0.626910 electrons x Angstroem
 Tr[quadrupol]      -970.282980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134436 eV
 added-field ion interaction         10.530804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19149E-01    rms(broyden)= 0.19149E-01
  rms(prec ) = 0.24400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7198
 35.6585 17.0608  8.8736  3.8489  3.8489  4.3255  4.1751  2.6554  2.6554  1.7785
  1.7785  0.9109  0.9109  1.2778  1.2778  1.3643  1.3643  1.2776  1.2776  0.9750
  0.9750  0.0758  0.8987  0.8987  1.0300  0.9054  0.9054  0.7187  0.7187  0.8639
  0.8639  0.8224  0.8224  0.9234  0.7714  0.7714  0.7973  0.7577  0.7577  0.6997
  0.6997  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.00278350
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.46379859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60114655
  PAW double counting   =      7194.57135696    -7211.11209772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1066.73753909
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81802339 eV

  energy without entropy =     -157.81802339  energy(sigma->0) =     -157.81802339


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




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


    POTLOK:  cpu time      1.3991: real time      1.4064
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     19.6118: real time     19.7575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8733: real time      1.8852
    MIXING:  cpu time      0.1964: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time     23.0844: real time     23.2505

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.9105973E-03  (-0.8189242E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3309287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.118633     -0.626544 electrons x Angstroem
 Tr[quadrupol]      -970.675175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134279 eV
 added-field ion interaction         10.524665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18625E-01    rms(broyden)= 0.18625E-01
  rms(prec ) = 0.23876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7222
 36.0737 17.3125  8.6069  3.9579  3.9579  4.0944  4.0944  3.4020  2.3470  2.3470
  0.9109  0.9109  1.5656  1.5656  1.4888  1.4888  1.2770  1.2770  1.2501  1.2501
  0.0758  0.9750  0.9750  0.9285  0.9285  0.9724  0.9724  0.8736  0.8736  0.7115
  0.7115  0.8303  0.8303  0.8240  0.8240  0.8338  0.7696  0.7696  0.7839  0.7533
  0.7533  0.6435  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.99680114
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.52996920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59990177
  PAW double counting   =      7194.32909332    -7210.86966061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1066.66340422
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81711280 eV

  energy without entropy =     -157.81711280  energy(sigma->0) =     -157.81711280


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




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


    POTLOK:  cpu time      1.3997: real time      1.4074
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.4237: real time     18.5738
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8801: real time      1.8923
    MIXING:  cpu time      0.2144: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time     21.9217: real time     22.0929

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3406729E-02  (-0.2075974E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3307999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.132237     -0.634164 electrons x Angstroem
 Tr[quadrupol]      -971.361919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137565 eV
 added-field ion interaction         10.652666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18069E-01    rms(broyden)= 0.18069E-01
  rms(prec ) = 0.23294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7490
 36.7812 17.3388  8.2360  4.8374  4.8374  4.1834  4.1834  3.5048  2.5048  2.5048
  1.7693  1.7693  0.9109  0.9109  1.2771  1.2771  1.3853  1.3853  0.0758  0.9750
  0.9750  0.9341  0.9341  1.1116  1.1116  1.1058  1.0148  1.0148  0.8941  0.8941
  0.7133  0.7133  0.8482  0.8482  0.8254  0.8254  0.7716  0.7716  0.8181  0.7660
  0.7394  0.7394  0.6754  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.12151649
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.83597238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59362386
  PAW double counting   =      7193.44507253    -7209.98517464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1067.47289692
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81370607 eV

  energy without entropy =     -157.81370607  energy(sigma->0) =     -157.81370607


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




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


    POTLOK:  cpu time      1.3992: real time      1.4078
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.7967: real time     19.9427
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8740: real time      1.8857
    MIXING:  cpu time      0.1930: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time     23.2665: real time     23.4339

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3846433E-02  (-0.5541041E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3308799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.149650     -0.643917 electrons x Angstroem
 Tr[quadrupol]      -972.153251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141829 eV
 added-field ion interaction         10.816495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17999E-01    rms(broyden)= 0.17999E-01
  rms(prec ) = 0.23070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4718
 18.1999 18.1999  7.5129  5.0689  5.0689  4.0225  4.0225  3.6160  2.5711  2.5711
  0.9073  0.9073  1.7341  1.7341  1.6921  1.6921  0.0712  1.3353  0.2741  1.1715
  1.1715  0.9728  0.9728  0.8678  0.8678  0.7050  0.7050  0.9756  0.9756  0.8033
  0.8033  0.5394  0.6254  0.8594  0.7169  0.7981  0.7738  0.7738  0.7957  0.7957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.28108135
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.33856958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58585026
  PAW double counting   =      7192.77724329    -7209.31645146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1068.11913849
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80985964 eV

  energy without entropy =     -157.80985964  energy(sigma->0) =     -157.80985964


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




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


    POTLOK:  cpu time      1.4029: real time      1.4107
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     19.9433: real time     20.0922
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8704: real time      1.8819
    MIXING:  cpu time      0.1859: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time     23.4071: real time     23.5765

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.3269573E-02  (-0.2454501E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3308707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.167945     -0.654164 electrons x Angstroem
 Tr[quadrupol]      -972.601779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146379 eV
 added-field ion interaction         10.988619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17925E-01    rms(broyden)= 0.17925E-01
  rms(prec ) = 0.22922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4475
 18.2439 18.2439  6.8586  5.5714  5.5714  4.0182  4.0182  3.5206  2.7552  2.5382
  0.9038  0.9038  1.7598  1.7598  1.7629  1.7629  0.0829  0.2273  1.3215  0.8248
  0.8248  1.1890  1.1890  0.9855  0.9855  0.9779  0.9779  0.7941  0.7941  0.5992
  0.5992  0.8074  0.8074  0.6379  0.8691  0.7238  0.7943  0.7985  0.7985  0.7730
  0.7730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.44865533
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.90648345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57684763
  PAW double counting   =      7192.74517398    -7209.28459994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1068.70630860
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80659006 eV

  energy without entropy =     -157.80659006  energy(sigma->0) =     -157.80659006


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




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


    POTLOK:  cpu time      1.4065: real time      1.4139
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.4358: real time     19.5888
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8756: real time      1.8873
    MIXING:  cpu time      0.1930: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time     22.9148: real time     23.0880

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.3058669E-02  (-0.1286356E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3307964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.190000     -0.666517 electrons x Angstroem
 Tr[quadrupol]      -972.829824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151959 eV
 added-field ion interaction         11.196128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18016E-01    rms(broyden)= 0.18016E-01
  rms(prec ) = 0.22951E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4571
 18.9592 17.7910  6.5906  6.0696  6.0696  3.8764  3.8764  3.5225  2.7902  2.6245
  0.8740  0.8740  1.7571  1.7571  1.7969  1.7969  1.3838  1.3838  0.0570  0.2574
  1.2397  1.2397  1.2451  0.9259  0.9259  0.9855  0.9855  0.9142  0.9142  0.6948
  0.6948  0.7892  0.7892  0.5717  0.6513  0.8666  0.8066  0.8066  0.7651  0.7651
  0.7954  0.7172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.65058401
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.61974451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57462095
  PAW double counting   =      7192.61811012    -7209.15726165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.18996531
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80353139 eV

  energy without entropy =     -157.80353139  energy(sigma->0) =     -157.80353139


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




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


    POTLOK:  cpu time      1.4143: real time      1.4229
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.9227: real time     19.0710
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8681: real time      1.8796
    MIXING:  cpu time      0.2006: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time     22.4094: real time     22.5793

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.2680473E-02  (-0.8273719E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3306781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206804     -0.675929 electrons x Angstroem
 Tr[quadrupol]      -973.245668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156281 eV
 added-field ion interaction         11.354227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18014E-01    rms(broyden)= 0.18014E-01
  rms(prec ) = 0.22883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5248
 19.6789 18.0126  6.9840  6.9840  6.5342  3.7990  3.7990  3.5565  2.9634  2.5972
  2.5972  2.5964  0.8791  0.8791  1.7739  1.7739  0.0435  1.3965  1.3965  0.2728
  1.3086  1.3086  0.8686  0.8686  1.0081  1.0081  1.1792  0.7150  0.7150  0.9676
  0.9676  0.8066  0.8066  0.6106  0.6721  0.6721  0.8647  0.7800  0.7800  0.8106
  0.8106  0.7321  0.7885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.80436148
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.87096998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57478158
  PAW double counting   =      7192.75673766    -7209.29617491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.08971174
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80085092 eV

  energy without entropy =     -157.80085092  energy(sigma->0) =     -157.80085092


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




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


    POTLOK:  cpu time      1.4209: real time      1.4285
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.6079: real time     18.7440
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8724: real time      1.8836
    MIXING:  cpu time      0.2083: real time      0.2095
    --------------------------------------------
      LOOP:  cpu time     22.1133: real time     22.2695

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.3698173E-02  (-0.1073849E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3304983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236370     -0.692489 electrons x Angstroem
 Tr[quadrupol]      -973.485578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164033 eV
 added-field ion interaction         11.632403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17932E-01    rms(broyden)= 0.17932E-01
  rms(prec ) = 0.22786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5949
 21.1163 18.2027  7.7184  7.7184  6.6857  4.1423  4.1423  3.3849  3.3064  2.8766
  2.8766  2.5058  0.8547  0.8547  1.7533  1.7533  1.5850  1.5850  0.0404  1.3538
  0.2579  1.0308  1.0308  1.1943  1.1943  0.8439  0.8439  0.9815  0.9815  0.7526
  0.7526  0.8618  0.8618  0.6691  0.6691  0.5888  0.6475  0.8635  0.8221  0.8221
  0.7705  0.7705  0.7916  0.7142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.07478531
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.79574974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57348623
  PAW double counting   =      7192.74333517    -7209.28203249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.43110222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79715275 eV

  energy without entropy =     -157.79715275  energy(sigma->0) =     -157.79715275


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




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


    POTLOK:  cpu time      1.4299: real time      1.4372
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     19.4304: real time     19.5756
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8697: real time      1.8820
    MIXING:  cpu time      0.1951: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time     22.9289: real time     23.0947

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2623050E-02  (-0.1076762E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3303379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257631     -0.704397 electrons x Angstroem
 Tr[quadrupol]      -973.723428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169723 eV
 added-field ion interaction         11.832437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17569E-01    rms(broyden)= 0.17569E-01
  rms(prec ) = 0.22452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4252
 16.3155  9.6234  9.6234  8.0975  5.4569  3.9029  3.9029  3.7987  3.5721  2.7541
  2.7541  1.9746  0.7782  0.7782  1.5827  1.5827  1.5081  1.5081  0.0303  1.1206
  1.1206  1.3189  0.8166  0.8166  0.2645  1.0497  1.0497  0.6692  0.6692  0.9785
  0.9785  0.5809  0.8051  0.8051  0.6568  0.7509  0.7509  0.7431  0.7431  0.7744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.26912943
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.90881356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57361560
  PAW double counting   =      7192.63680718    -7209.17487606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.51051728
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79452970 eV

  energy without entropy =     -157.79452970  energy(sigma->0) =     -157.79452970


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




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


    POTLOK:  cpu time      1.4303: real time      1.4376
    SETDIJ:  cpu time      0.0031: real time      0.0034
     EDDAV:  cpu time     19.8462: real time     20.0311
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.8779: real time      1.8893
    MIXING:  cpu time      0.1809: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time     23.3387: real time     23.5443

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3124014E-02  (-0.9139834E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3300763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283902     -0.719111 electrons x Angstroem
 Tr[quadrupol]      -974.025056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176888 eV
 added-field ion interaction         12.079605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17342E-01    rms(broyden)= 0.17342E-01
  rms(prec ) = 0.22222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5424
 16.2699 11.8265 11.8265  8.0072  6.4445  3.8874  3.8874  3.6878  3.6878  3.0246
  3.0246  0.8509  0.8509  2.0000  1.8772  1.6173  1.6173  0.0198  1.4466  1.4466
  1.1217  1.1217  0.2341  0.9500  0.9500  0.7652  0.7652  1.0378  1.0378  0.9672
  0.8047  0.8047  0.6682  0.6682  0.6277  0.6277  0.8637  0.7671  0.7671  0.6948
  0.6948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.50913269
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.15700047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57288469
  PAW double counting   =      7192.30836691    -7208.84554948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.49936501
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79140568 eV

  energy without entropy =     -157.79140568  energy(sigma->0) =     -157.79140568


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




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


    POTLOK:  cpu time      1.4361: real time      1.4441
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     19.5881: real time     19.7401
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8884: real time      1.8998
    MIXING:  cpu time      0.1982: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time     23.1151: real time     23.2875

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2925232E-02  (-0.8909204E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3299598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307193     -0.732157 electrons x Angstroem
 Tr[quadrupol]      -974.499217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183364 eV
 added-field ion interaction         12.298738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17233E-01    rms(broyden)= 0.17233E-01
  rms(prec ) = 0.22062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6510
 16.3243 14.1053 14.1053  8.3297  6.5398  3.6788  3.6788  4.0873  4.0873  3.1359
  2.8940  2.0290  0.8926  0.8926  1.7962  1.7962  1.6484  1.6484  0.0455  1.2414
  1.2414  1.3372  0.2649  0.9809  0.9809  0.8898  0.8898  0.6860  0.6860  1.0203
  1.0203  0.7271  0.7271  0.9158  0.8564  0.8564  0.7735  0.7735  0.6433  0.7034
  0.7034  0.7077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.72179016
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.59752780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57236997
  PAW double counting   =      7192.01329885    -7208.54978655
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -1069.26875007
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78848045 eV

  energy without entropy =     -157.78848044  energy(sigma->0) =     -157.78848044


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




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


    POTLOK:  cpu time      1.4399: real time      1.4473
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.8015: real time     18.9478
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8913: real time      1.9034
    MIXING:  cpu time      0.2000: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time     22.3367: real time     22.5036

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4073745E-02  (-0.2195035E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3138558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347503     -0.754734 electrons x Angstroem
 Tr[quadrupol]      -975.183237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194847 eV
 added-field ion interaction         12.677997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58817E-01    rms(broyden)= 0.58815E-01
  rms(prec ) = 0.72010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5946
 16.3484 14.2227 14.2227  8.3429  6.5452  3.6835  3.6835  4.0862  4.0862  3.1111
  2.9099  2.0306  0.8188  0.8188  1.7991  1.7991  1.6561  1.6561  1.2413  1.2413
  0.0069  0.0398  1.3202  0.9717  0.9717  0.8982  0.8982  0.3425  1.0326  1.0326
  0.6848  0.6848  0.9784  0.7262  0.7262  0.5902  0.8467  0.8467  0.6668  0.7721
  0.7721  0.7283  0.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.08956535
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.88694153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57079395
  PAW double counting   =      7192.08511732    -7208.62072292
  entropy T*S    EENTRO =        -0.00309551
  eigenvalues    EBANDS =     -1069.34739585
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79255419 eV

  energy without entropy =     -157.78945869  energy(sigma->0) =     -157.79100644


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




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


    POTLOK:  cpu time      1.4362: real time      1.4444
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.7479: real time     18.9070
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8910: real time      1.9021
    MIXING:  cpu time      0.2113: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     22.2905: real time     22.4701

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.4063128E-03  (-0.9231571E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3140025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344527     -0.753067 electrons x Angstroem
 Tr[quadrupol]      -975.477237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193987 eV
 added-field ion interaction         12.649994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58326E-01    rms(broyden)= 0.58326E-01
  rms(prec ) = 0.71451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5798
 16.6952 14.6749 14.6749  8.2779  6.4971  4.0682  4.0682  3.5330  3.5330  3.1171
  3.1171  0.8464  0.8464  2.0309  1.8667  1.8667  1.6023  1.6023  1.2883  1.2883
  0.0371  0.4409  0.4409  1.3117  0.9642  0.9642  0.3474  0.8679  0.8679  0.6679
  0.6679  1.0048  1.0048  0.5674  0.7255  0.7255  0.9296  0.9296  0.6543  0.8123
  0.8123  0.7316  0.7704  0.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06242195
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.32143294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57200542
  PAW double counting   =      7192.26305546    -7208.79898519
  entropy T*S    EENTRO =        -0.00309847
  eigenvalues    EBANDS =     -1068.88623910
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79214788 eV

  energy without entropy =     -157.78904941  energy(sigma->0) =     -157.79059865


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




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


    POTLOK:  cpu time      1.4355: real time      1.4432
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.7782: real time     19.9288
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.8904: real time      1.9028
    MIXING:  cpu time      0.1908: real time      0.1918
    --------------------------------------------
      LOOP:  cpu time     23.2989: real time     23.4705

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5521487E-02  (-0.5556049E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3085151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.346450     -0.754145 electrons x Angstroem
 Tr[quadrupol]      -975.993425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194542 eV
 added-field ion interaction         12.668091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82378E-01    rms(broyden)= 0.82377E-01
  rms(prec ) = 0.10186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2879
 16.5141  8.3684  7.1164  6.4229  6.4229  3.6853  3.6853  3.3389  3.3389  2.5036
  2.5036  1.1426  1.1426  1.9575  1.6611  1.6611  1.6739  1.6739  1.2831  1.2831
  0.0122  1.2722  0.9970  0.9970  0.1599  0.2275  0.7185  0.7185  0.5446  0.5446
  0.4876  0.9988  0.9988  0.8485  0.8485  0.7344  0.7344  0.7198  0.7874  0.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07996376
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.90375167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57269658
  PAW double counting   =      7192.41232383    -7208.94795686
  entropy T*S    EENTRO =        -0.00230980
  eigenvalues    EBANDS =     -1068.32876020
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79766937 eV

  energy without entropy =     -157.79535956  energy(sigma->0) =     -157.79651447


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




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


    POTLOK:  cpu time      1.4354: real time      1.4441
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.7314: real time     18.8904
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8913: real time      1.9037
    MIXING:  cpu time      0.1909: real time      0.1922
    --------------------------------------------
      LOOP:  cpu time     22.2528: real time     22.4342

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.6778990E-02  (-0.4895278E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3162340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.342162     -0.751743 electrons x Angstroem
 Tr[quadrupol]      -975.566150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193305 eV
 added-field ion interaction         12.627743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47686E-01    rms(broyden)= 0.47685E-01
  rms(prec ) = 0.58217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2555
 16.0819  8.3731  6.7851  6.7851  7.1354  3.7054  3.7054  3.1970  3.1970  2.5467
  2.1826  1.1023  1.1023  0.3020  2.0033  1.7530  1.7530  1.6737  1.6737  0.3685
  0.3685  1.3450  1.3450  0.0157  1.3147  0.9944  0.9944  0.7476  0.7476  0.9806
  0.9806  0.8522  0.8522  0.6015  0.6015  0.7196  0.7196  0.6572  0.6572  0.7776
  0.7776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.04085279
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.31139167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57196317
  PAW double counting   =      7192.37599178    -7208.91208251
  entropy T*S    EENTRO =        -0.00304089
  eigenvalues    EBANDS =     -1068.87330805
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79089038 eV

  energy without entropy =     -157.78784949  energy(sigma->0) =     -157.78936993


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




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


    POTLOK:  cpu time      1.4381: real time      1.4457
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     18.9224: real time     19.0757
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8906: real time      1.9050
    MIXING:  cpu time      0.1918: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time     22.4469: real time     22.6235

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.9490426E-02  (-0.2728922E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3084026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353253     -0.757955 electrons x Angstroem
 Tr[quadrupol]      -975.602784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196513 eV
 added-field ion interaction         12.732091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83749E-01    rms(broyden)= 0.83749E-01
  rms(prec ) = 0.10335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2914
 15.7448  8.9952  8.9952  6.4788  6.4788  3.9751  3.9751  3.3216  3.3216  1.1749
  1.1749  2.4735  2.4735  0.7406  0.7406  0.1308  1.9356  1.7522  1.7522  0.0370
  1.5450  1.5450  1.3054  1.3054  1.4390  1.0050  1.0050  0.9981  0.9981  0.8298
  0.8298  0.7247  0.7247  0.5702  0.5702  0.7547  0.7547  0.6580  0.6580  0.8474
  0.7488  0.7488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14199326
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.18416041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57119016
  PAW double counting   =      7192.53675154    -7209.07282397
  entropy T*S    EENTRO =        -0.00220939
  eigenvalues    EBANDS =     -1069.11124699
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80038080 eV

  energy without entropy =     -157.79817142  energy(sigma->0) =     -157.79927611


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




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


    POTLOK:  cpu time      1.4374: real time      1.4460
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.7749: real time     16.9079
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.8867: real time      1.9009
    MIXING:  cpu time      0.2045: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time     20.3072: real time     20.4645

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1975913E-02  (-0.1046566E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3084051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.355539     -0.759235 electrons x Angstroem
 Tr[quadrupol]      -975.601829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197178 eV
 added-field ion interaction         12.753603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83861E-01    rms(broyden)= 0.83861E-01
  rms(prec ) = 0.10350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2878
 15.7370  9.5304  9.5304  6.5245  6.5245  3.9882  3.9882  3.0536  3.0536  1.3617
  1.3617  2.4944  2.4944  0.8733  0.8733  0.1830  0.0517  1.9361  1.7699  1.7699
  1.5483  1.5483  1.4446  1.3234  1.3234  0.9730  0.9730  0.3549  1.0213  1.0213
  0.5987  0.5987  0.6940  0.6940  0.9205  0.9205  0.7944  0.7944  0.8182  0.8182
  0.6549  0.6830  0.7543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.16284086
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.14612801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57093253
  PAW double counting   =      7192.56880058    -7209.10494446
  entropy T*S    EENTRO =        -0.00219099
  eigenvalues    EBANDS =     -1069.17179223
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80235672 eV

  energy without entropy =     -157.80016573  energy(sigma->0) =     -157.80126122


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




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


    POTLOK:  cpu time      1.4350: real time      1.4450
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.2754: real time     18.4190
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8968: real time      1.9089
    MIXING:  cpu time      0.2019: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time     21.8130: real time     21.9799

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.5617341E-02  (-0.2730193E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3089246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347198     -0.754564 electrons x Angstroem
 Tr[quadrupol]      -975.749866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194759 eV
 added-field ion interaction         12.675129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81240E-01    rms(broyden)= 0.81240E-01
  rms(prec ) = 0.10023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2596
 16.0388  9.5718  9.5718  6.4941  6.4941  4.0466  4.0466  2.9906  2.9906  1.5978
  1.5978  2.5431  2.4426  0.8642  0.8642  0.2154  1.9187  1.8102  1.8102  0.0744
  1.5474  1.5474  1.4499  1.3211  1.3211  0.1141  0.9600  0.9600  1.0200  1.0200
  0.4303  0.9199  0.9199  0.5876  0.5876  0.6920  0.6920  0.8033  0.8033  0.8141
  0.8141  0.6787  0.6787  0.7573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.08678575
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.43159530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57187576
  PAW double counting   =      7192.42684926    -7208.96245761
  entropy T*S    EENTRO =        -0.00241678
  eigenvalues    EBANDS =     -1068.80590545
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79673938 eV

  energy without entropy =     -157.79432260  energy(sigma->0) =     -157.79553099


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




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


    POTLOK:  cpu time      1.4289: real time      1.4465
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.6155: real time     17.7693
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8869: real time      1.8981
    MIXING:  cpu time      0.1965: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time     21.1319: real time     21.3156

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2274187E-02  (-0.2533605E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3101978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.343161     -0.752302 electrons x Angstroem
 Tr[quadrupol]      -975.804013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193593 eV
 added-field ion interaction         12.637142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75599E-01    rms(broyden)= 0.75599E-01
  rms(prec ) = 0.93050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0900
 11.6411 11.6411  6.4492  5.6061  3.7368  3.7368  1.6153  1.6153  2.7990  2.7990
  2.8064  0.4913  2.1720  0.9183  0.9183  0.0781  0.0781  1.8365  1.8365  1.6109
  1.6109  1.6617  1.4674  1.3176  1.3176  1.1036  1.1036  0.9284  0.9284  0.6249
  0.6249  0.7937  0.7937  0.5310  0.5310  0.8453  0.8453  0.7118  0.7118  0.7623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.04996470
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.61215932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57254262
  PAW double counting   =      7192.28354081    -7208.81876709
  entropy T*S    EENTRO =        -0.00273305
  eigenvalues    EBANDS =     -1068.58697887
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79446519 eV

  energy without entropy =     -157.79173214  energy(sigma->0) =     -157.79309866


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




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


    POTLOK:  cpu time      1.4331: real time      1.4411
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     19.7827: real time     19.9466
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8890: real time      1.9006
    MIXING:  cpu time      0.1942: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time     23.3028: real time     23.4881

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.5242044E-02  (-0.4325143E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3192110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.336052     -0.748321 electrons x Angstroem
 Tr[quadrupol]      -975.677562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191549 eV
 added-field ion interaction         12.570259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34267E-01    rms(broyden)= 0.34266E-01
  rms(prec ) = 0.41296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1666
 16.5250  9.9456  5.9633  5.9633  4.3936  3.3798  1.6921  1.6921  2.6881  2.6881
  2.8027  2.3183  2.0070  2.0070  0.2939  0.2939  1.4408  1.4408  1.7487  1.7487
  0.0017  1.4853  1.2854  1.2854  0.8474  0.8474  1.3106  0.9318  0.9318  0.7799
  0.7799  0.6508  0.6508  1.0522  0.5234  0.5234  0.9682  0.7635  0.7635  0.7371
  0.6792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.98512547
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.63270850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57287971
  PAW double counting   =      7192.30924815    -7208.84467166
  entropy T*S    EENTRO =        -0.00263486
  eigenvalues    EBANDS =     -1068.49658645
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78922315 eV

  energy without entropy =     -157.78658829  energy(sigma->0) =     -157.78790572


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




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


    POTLOK:  cpu time      1.4350: real time      1.4445
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.9090: real time     18.0614
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8823: real time      1.8963
    MIXING:  cpu time      0.1920: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time     21.4225: real time     21.5998

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1070307E-02  (-0.1776855E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3163372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.336638     -0.748649 electrons x Angstroem
 Tr[quadrupol]      -975.838178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191717 eV
 added-field ion interaction         12.575768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46911E-01    rms(broyden)= 0.46911E-01
  rms(prec ) = 0.57291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2480
 19.8603 10.1071  6.2391  6.2391  4.6046  2.7275  2.7275  2.9496  2.9496  1.3956
  1.3956  2.7593  1.6871  1.6871  0.3152  0.3152  2.1121  1.8776  1.8776  1.8494
  0.0016  1.5277  1.3591  1.3591  0.8220  0.8220  1.2495  1.2495  0.9417  0.9417
  0.8652  0.8652  0.5831  0.5831  0.5204  0.5204  0.7340  0.7340  0.7481  0.7481
  0.7825  0.7825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99046666
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.86167136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57369160
  PAW double counting   =      7192.50739302    -7209.04289222
  entropy T*S    EENTRO =        -0.00302496
  eigenvalues    EBANDS =     -1068.27438118
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79029345 eV

  energy without entropy =     -157.78726850  energy(sigma->0) =     -157.78878097


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




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


    POTLOK:  cpu time      1.4317: real time      1.4417
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.7541: real time     17.9014
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8875: real time      1.8994
    MIXING:  cpu time      0.1989: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time     21.2761: real time     21.4469

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.7621156E-02  (-0.7112859E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3084650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345432     -0.753574 electrons x Angstroem
 Tr[quadrupol]      -976.000851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194248 eV
 added-field ion interaction         12.658513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82919E-01    rms(broyden)= 0.82919E-01
  rms(prec ) = 0.10249E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2805
 20.2128 10.2110  6.2750  6.2750  5.1780  3.5590  3.5590  2.7953  2.7953  1.3611
  1.3611  2.6937  1.7319  1.7319  2.1153  2.0106  2.0106  0.3255  0.3255  1.7579
  0.0040  1.3790  1.3790  1.5277  0.8214  0.8214  1.2939  1.2939  1.0433  1.0433
  0.5546  0.5546  0.7591  0.7591  0.8537  0.8537  0.5728  0.5728  0.6729  0.6729
  0.7908  0.7908  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07067964
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.94354320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57365097
  PAW double counting   =      7192.69761407    -7209.23340704
  entropy T*S    EENTRO =        -0.00228751
  eigenvalues    EBANDS =     -1068.28074653
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79791461 eV

  energy without entropy =     -157.79562710  energy(sigma->0) =     -157.79677085


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




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


    POTLOK:  cpu time      1.4356: real time      1.4436
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.0863: real time     18.2340
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8879: real time      1.9043
    MIXING:  cpu time      0.2105: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     21.6244: real time     21.7976

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.6946591E-03  (-0.5982858E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3086477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345221     -0.753456 electrons x Angstroem
 Tr[quadrupol]      -975.953940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194187 eV
 added-field ion interaction         12.656522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82273E-01    rms(broyden)= 0.82273E-01
  rms(prec ) = 0.10163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2543
 20.1133  9.5072  7.2536  6.5397  5.1184  3.8551  3.0040  3.0040  3.2227  1.1996
  1.1996  2.5293  1.6579  1.6579  2.1377  2.1377  0.3792  0.3474  1.8535  1.8535
  1.4700  1.4700  0.0095  1.5567  0.8235  0.8235  1.2919  1.2919  1.0617  1.0617
  0.8579  0.8579  0.7264  0.7264  0.5629  0.5629  0.5266  0.5266  0.6713  0.6713
  0.7509  0.7509  0.7829  0.7829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06875049
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.88488947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57331374
  PAW double counting   =      7192.62233511    -7209.15808844
  entropy T*S    EENTRO =        -0.00234197
  eigenvalues    EBANDS =     -1068.33642440
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79721995 eV

  energy without entropy =     -157.79487798  energy(sigma->0) =     -157.79604896


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




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


    POTLOK:  cpu time      1.4376: real time      1.4465
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.4434: real time     18.5911
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.9135: real time      1.9253
    MIXING:  cpu time      0.1933: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time     21.9920: real time     22.1621

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1332792E-01  (-0.1662168E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3082255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359407     -0.761402 electrons x Angstroem
 Tr[quadrupol]      -976.050041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198305 eV
 added-field ion interaction         12.789994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83265E-01    rms(broyden)= 0.83265E-01
  rms(prec ) = 0.10314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9726
  9.7229  9.7229  6.4428  4.1276  3.8479  3.5839  1.6781  1.6781  2.6248  2.6248
  2.5874  2.1826  2.1826  1.7480  1.7480  1.6925  1.6925  1.3660  1.3660  1.0300
  1.0300  0.0048  1.5126  1.0740  1.0740  1.1658  0.8398  0.8398  0.6183  0.6183
  0.5046  0.5046  0.4746  0.4746  0.6857  0.6857  0.8375  0.7836  0.7836  0.7414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19810532
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.78070851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57295968
  PAW double counting   =      7192.81054689    -7209.34625025
  entropy T*S    EENTRO =        -0.00220662
  eigenvalues    EBANDS =     -1068.58311937
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81054787 eV

  energy without entropy =     -157.80834125  energy(sigma->0) =     -157.80944456


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




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


    POTLOK:  cpu time      1.4342: real time      1.4418
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.4425: real time     18.5831
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8975: real time      1.9092
    MIXING:  cpu time      0.1894: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time     21.9674: real time     22.1284

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1654892E-01  (-0.1005745E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3078482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.374782     -0.770013 electrons x Angstroem
 Tr[quadrupol]      -976.595562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202816 eV
 added-field ion interaction         12.934651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80663E-01    rms(broyden)= 0.80663E-01
  rms(prec ) = 0.10170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9357
  9.8318  9.8318  6.5185  4.1372  4.1084  3.2477  1.6827  1.6827  2.6489  2.6489
  2.5970  2.1419  2.1419  1.7983  1.7983  1.6549  1.6549  1.5942  1.3704  1.3704
  1.0353  1.0353  0.0222  0.0832  1.0953  1.0953  1.1696  0.8398  0.8398  0.5755
  0.5755  0.5351  0.5351  0.4278  0.5001  0.7042  0.7042  0.8515  0.7682  0.7682
  0.7405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.33825074
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.50464669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57661900
  PAW double counting   =      7193.53809607    -7210.07446120
  entropy T*S    EENTRO =        -0.00257671
  eigenvalues    EBANDS =     -1068.01850299
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.82709679 eV

  energy without entropy =     -157.82452008  energy(sigma->0) =     -157.82580844


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




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


    POTLOK:  cpu time      1.4321: real time      1.4414
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.2914: real time     19.4491
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.9136: real time      1.9260
    MIXING:  cpu time      0.1889: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time     22.8298: real time     23.0103

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.6544016E-02  (-0.6019742E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3082235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367731     -0.766064 electrons x Angstroem
 Tr[quadrupol]      -976.566548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200741 eV
 added-field ion interaction         12.868313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80057E-01    rms(broyden)= 0.80057E-01
  rms(prec ) = 0.10051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9132
  9.7441  9.7441  6.5170  4.0947  3.7475  3.7475  1.6217  1.6217  2.7959  2.7959
  2.6150  2.1136  2.1136  1.9077  1.9077  1.6659  1.6659  1.5587  1.3501  1.3501
  0.9943  0.9943  0.0081  0.6378  0.6378  1.1189  1.1189  1.1694  0.8567  0.8567
  0.4094  0.4094  0.5881  0.5881  0.4451  0.4451  0.6521  0.6521  0.7728  0.7728
  0.7473  0.8005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27398738
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.53659044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57705962
  PAW double counting   =      7193.48258546    -7210.01907522
  entropy T*S    EENTRO =        -0.00237032
  eigenvalues    EBANDS =     -1067.91627424
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.82055278 eV

  energy without entropy =     -157.81818245  energy(sigma->0) =     -157.81936761


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




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


    POTLOK:  cpu time      1.4333: real time      1.4413
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.9382: real time     18.0808
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.9002: real time      1.9120
    MIXING:  cpu time      0.2056: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time     21.4814: real time     21.6451

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.5828299E-02  (-0.5565075E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3082364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362540     -0.763156 electrons x Angstroem
 Tr[quadrupol]      -976.520736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199220 eV
 added-field ion interaction         12.819467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80391E-01    rms(broyden)= 0.80391E-01
  rms(prec ) = 0.10078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8622
  9.6246  9.6246  6.4751  4.1114  3.7458  3.7458  2.8085  2.8085  1.0024  1.0024
  2.5687  2.1069  2.1069  1.9444  1.9444  0.1143  1.6572  1.6572  1.0666  1.0666
  1.5679  1.3266  1.3266  0.7818  0.7818  1.1683  1.1683  1.2383  0.1301  0.8739
  0.8739  0.5039  0.5039  0.5141  0.5141  0.4374  0.9009  0.6921  0.6921  0.7600
  0.7600  0.6885  0.6885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22666308
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.47856740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57716984
  PAW double counting   =      7193.48709543    -7210.02371889
  entropy T*S    EENTRO =        -0.00234694
  eigenvalues    EBANDS =     -1067.92114459
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81472448 eV

  energy without entropy =     -157.81237754  energy(sigma->0) =     -157.81355101


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




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


    POTLOK:  cpu time      1.4293: real time      1.4373
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.7921: real time     17.9327
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8903: real time      1.9047
    MIXING:  cpu time      0.2088: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time     21.3243: real time     21.4888

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1258247E-01  (-0.1519207E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3082965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.351858     -0.757174 electrons x Angstroem
 Tr[quadrupol]      -976.395741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196108 eV
 added-field ion interaction         12.718973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80643E-01    rms(broyden)= 0.80643E-01
  rms(prec ) = 0.10093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9125
 10.1394 10.1394  6.5581  4.1067  3.7122  1.5876  2.9808  2.8983  2.8983  0.8749
  2.3710  2.3710  2.5745  2.2020  2.2020  1.4291  1.4291  1.6821  1.6212  1.6212
  1.6183  1.0544  1.0544  0.0248  1.0579  1.0579  0.8518  0.8518  0.6272  0.6272
  0.3596  0.3596  0.4768  0.4768  1.1466  1.1466  0.7084  0.7084  0.6438  0.6438
  0.8642  0.8642  0.7625  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.12928013
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.18510136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57695525
  PAW double counting   =      7193.36999583    -7209.90677071
  entropy T*S    EENTRO =        -0.00231911
  eigenvalues    EBANDS =     -1068.10430704
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80214201 eV

  energy without entropy =     -157.79982290  energy(sigma->0) =     -157.80098246


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




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


    POTLOK:  cpu time      1.4304: real time      1.4396
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.6160: real time     18.7644
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8877: real time      1.8998
    MIXING:  cpu time      0.1933: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time     22.1311: real time     22.3020

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.8395699E-02  (-0.1302828E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3110309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345625     -0.753682 electrons x Angstroem
 Tr[quadrupol]      -976.223772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194304 eV
 added-field ion interaction         12.660322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68255E-01    rms(broyden)= 0.68255E-01
  rms(prec ) = 0.85301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8471
  7.8266  7.8266  5.6000  4.3001  2.2101  2.2101  3.0625  3.0625  2.7739  1.9213
  1.9213  2.4812  2.1347  1.6999  1.6999  1.8117  1.7636  1.7636  0.0008  1.5590
  1.2370  1.2370  1.4016  0.9388  0.9388  0.8954  0.8954  0.3395  0.3395  0.5173
  0.5173  1.0940  1.0940  0.6338  0.6338  0.8495  0.7583  0.7583  0.5866  0.5866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07243329
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.75661934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57689821
  PAW double counting   =      7193.21686769    -7209.75363635
  entropy T*S    EENTRO =        -0.00293969
  eigenvalues    EBANDS =     -1068.46687513
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79374631 eV

  energy without entropy =     -157.79080662  energy(sigma->0) =     -157.79227647


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




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


    POTLOK:  cpu time      1.4272: real time      1.4351
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.6081: real time     17.7430
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8966: real time      1.9097
    MIXING:  cpu time      0.1872: real time      0.1882
    --------------------------------------------
      LOOP:  cpu time     21.1229: real time     21.2800

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3906026E-03  (-0.3841494E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3105603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.346018     -0.753903 electrons x Angstroem
 Tr[quadrupol]      -976.338131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194418 eV
 added-field ion interaction         12.664027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70757E-01    rms(broyden)= 0.70757E-01
  rms(prec ) = 0.88259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
  8.2752  8.2752  5.3751  4.1280  3.6548  2.1530  2.1530  2.8699  2.7157  2.0007
  2.0007  2.2420  2.2420  1.9585  1.9585  1.9126  1.7342  1.7342  1.5903  0.0001
  1.4019  1.2202  1.2202  0.8441  0.8441  0.8738  0.8738  0.3489  0.3489  0.5226
  0.5226  1.1292  1.1292  0.5873  0.5873  0.5594  0.7711  0.7711  0.8010  0.8010
  0.7398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07602476
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.58433478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57724316
  PAW double counting   =      7193.27443924    -7209.81141835
  entropy T*S    EENTRO =        -0.00286088
  eigenvalues    EBANDS =     -1068.64335505
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79413691 eV

  energy without entropy =     -157.79127604  energy(sigma->0) =     -157.79270648


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




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


    POTLOK:  cpu time      1.4274: real time      1.4356
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.0951: real time     16.2268
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8936: real time      1.9052
    MIXING:  cpu time      0.2041: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time     19.6238: real time     19.7765

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2016649E-02  (-0.2532080E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3091906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.349744     -0.755990 electrons x Angstroem
 Tr[quadrupol]      -976.285762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195495 eV
 added-field ion interaction         12.699083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76956E-01    rms(broyden)= 0.76956E-01
  rms(prec ) = 0.96093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8318
  8.4379  8.4379  5.5484  3.9901  3.4068  2.2787  2.2787  2.7910  2.7159  1.9953
  1.9953  2.2474  2.2474  2.0120  2.0120  1.9080  1.6955  1.6955  0.8201  0.8201
  0.0001  1.5951  1.2300  1.2300  1.4015  0.8736  0.8736  0.5102  0.5102  0.3553
  0.3553  1.1130  1.1130  0.4941  0.4941  0.7086  0.7086  0.8823  0.7792  0.7792
  0.7986  0.7986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.11000259
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.37495862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57683044
  PAW double counting   =      7193.21976447    -7209.75672147
  entropy T*S    EENTRO =        -0.00258743
  eigenvalues    EBANDS =     -1068.88860854
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79615356 eV

  energy without entropy =     -157.79356613  energy(sigma->0) =     -157.79485985


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




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


    POTLOK:  cpu time      1.4295: real time      1.4378
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     16.2877: real time     16.4204
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8887: real time      1.9008
    MIXING:  cpu time      0.1961: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time     19.8065: real time     19.9610

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.8097360E-04  (-0.1631843E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3092354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.349773     -0.756006 electrons x Angstroem
 Tr[quadrupol]      -976.283616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195504 eV
 added-field ion interaction         12.699352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76749E-01    rms(broyden)= 0.76749E-01
  rms(prec ) = 0.95829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8054
  8.5084  8.5084  5.5704  4.0895  3.3659  2.4494  2.4494  1.9590  1.9590  2.7676
  2.6892  2.3099  2.3099  1.9310  1.9310  1.9428  1.6123  1.6123  1.5952  0.8380
  0.8380  0.0005  1.4051  1.2244  1.2244  0.1423  0.8879  0.8879  1.1066  1.1066
  0.2973  0.5495  0.5495  0.5027  0.5182  0.5182  0.7050  0.7050  0.9034  0.7766
  0.7766  0.8049  0.8049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.11026378
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.35627113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57683936
  PAW double counting   =      7193.20648391    -7209.74342753
  entropy T*S    EENTRO =        -0.00259869
  eigenvalues    EBANDS =     -1068.90748729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79607259 eV

  energy without entropy =     -157.79347390  energy(sigma->0) =     -157.79477324


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




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


    POTLOK:  cpu time      1.4286: real time      1.4368
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.4419: real time     14.5541
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8877: real time      1.8992
    MIXING:  cpu time      0.2106: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     17.9726: real time     18.1058

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.8930672E-03  (-0.9866541E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3088364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.350702     -0.756526 electrons x Angstroem
 Tr[quadrupol]      -976.313311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195773 eV
 added-field ion interaction         12.708090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78583E-01    rms(broyden)= 0.78583E-01
  rms(prec ) = 0.98120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8104
  8.5209  8.5209  5.9058  3.8838  1.2848  2.6132  2.6132  2.9798  2.9798  2.8142
  2.5763  2.5763  1.5697  1.5697  2.0486  1.8748  1.6407  1.6407  0.0003  1.5886
  1.5886  0.9928  0.9928  1.2401  1.2401  1.4487  0.8932  0.8932  0.5963  0.5963
  1.1136  1.1136  0.4613  0.4613  0.4291  0.4808  0.4808  0.6649  0.6649  0.9196
  0.7912  0.7912  0.8016  0.8016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.11873240
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.35420227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57695134
  PAW double counting   =      7193.24076356    -7209.77760589
  entropy T*S    EENTRO =        -0.00249216
  eigenvalues    EBANDS =     -1068.91923763
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79696566 eV

  energy without entropy =     -157.79447350  energy(sigma->0) =     -157.79571958


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




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


    POTLOK:  cpu time      1.4242: real time      1.4324
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.1162: real time     19.2702
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8987: real time      1.9137
    MIXING:  cpu time      0.1925: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time     22.6354: real time     22.8140

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.3311665E-02  (-0.1203056E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3112551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347950     -0.754985 electrons x Angstroem
 Tr[quadrupol]      -976.343859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194976 eV
 added-field ion interaction         12.682205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67132E-01    rms(broyden)= 0.67132E-01
  rms(prec ) = 0.83771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7569
  7.3856  7.3856  4.1132  4.1132  3.4972  1.8336  1.8336  2.3865  2.3865  0.8524
  2.6908  2.4884  2.4884  2.4381  0.3200  2.0364  1.6814  1.6814  1.7016  1.7016
  0.0022  1.3177  1.3177  1.1352  1.1352  0.9192  0.9192  0.8626  0.8626  0.3350
  0.5590  0.5590  0.8776  0.8776  0.4876  0.4876  0.6291  0.6291  0.5463  0.8017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.09364381
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.29086001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57723744
  PAW double counting   =      7193.26114652    -7209.79779016
  entropy T*S    EENTRO =        -0.00297533
  eigenvalues    EBANDS =     -1068.95418126
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79365399 eV

  energy without entropy =     -157.79067866  energy(sigma->0) =     -157.79216633


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




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


    POTLOK:  cpu time      1.4327: real time      1.4429
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.9142: real time     16.0602
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8823: real time      1.8964
    MIXING:  cpu time      0.1842: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time     19.4174: real time     19.5891

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2185730E-02  (-0.3293523E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3145772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345351     -0.753529 electrons x Angstroem
 Tr[quadrupol]      -976.386874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194225 eV
 added-field ion interaction         12.657750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51873E-01    rms(broyden)= 0.51873E-01
  rms(prec ) = 0.64571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8442
  7.6309  7.6309  4.4603  4.4603  2.1704  2.1704  2.5691  2.5691  2.9808  2.5270
  2.5270  2.5367  2.5367  2.1531  2.1531  2.0195  0.0015  1.7321  1.5853  1.5853
  1.4238  1.4238  1.1794  1.1794  0.4011  0.4011  0.3350  0.9184  0.9184  0.5984
  0.5984  0.8887  0.8887  0.5382  0.5382  0.7665  0.7665  1.0759  0.9473  0.9473
  0.8779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06994062
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.24925039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57779283
  PAW double counting   =      7193.25824038    -7209.79484147
  entropy T*S    EENTRO =        -0.00313124
  eigenvalues    EBANDS =     -1068.97034398
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79146826 eV

  energy without entropy =     -157.78833702  energy(sigma->0) =     -157.78990264


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




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


    POTLOK:  cpu time      1.4231: real time      1.4316
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.6202: real time     14.7324
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8944: real time      1.9064
    MIXING:  cpu time      0.1924: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time     18.1340: real time     18.2678

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.9405124E-03  (-0.8990163E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3131908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.348415     -0.755245 electrons x Angstroem
 Tr[quadrupol]      -976.447237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195110 eV
 added-field ion interaction         12.686573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58193E-01    rms(broyden)= 0.58193E-01
  rms(prec ) = 0.72513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7952
  7.7066  7.7066  4.4477  4.4477  4.0062  1.8924  1.8924  2.2764  2.2764  2.6089
  2.6089  2.5073  2.4303  1.9909  1.9909  2.0100  0.1567  1.7075  1.6046  1.6046
  0.0018  1.2416  1.2416  1.2882  1.2882  0.3251  0.3251  0.9570  0.9570  0.8978
  0.8978  0.3730  0.6312  0.6312  0.4974  0.4974  1.0631  1.0631  0.7785  0.7785
  0.8954  0.8954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.09787800
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.00152735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57728489
  PAW double counting   =      7193.27756981    -7209.81407102
  entropy T*S    EENTRO =        -0.00312459
  eigenvalues    EBANDS =     -1069.24654351
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79240877 eV

  energy without entropy =     -157.78928418  energy(sigma->0) =     -157.79084648


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




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


    POTLOK:  cpu time      1.4236: real time      1.4308
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.6179: real time     15.7361
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8884: real time      1.8998
    MIXING:  cpu time      0.2036: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     19.1373: real time     19.2754

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7144860E-03  (-0.6564160E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3144932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347847     -0.754927 electrons x Angstroem
 Tr[quadrupol]      -976.458966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194946 eV
 added-field ion interaction         12.681232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52111E-01    rms(broyden)= 0.52111E-01
  rms(prec ) = 0.64921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8613
  7.9097  7.9097  4.6305  4.6305  3.1518  3.1518  3.6208  2.4335  2.4335  2.2084
  2.2084  2.4012  2.4012  2.3920  2.1448  1.8910  1.8910  0.0032  1.6138  1.6138
  1.4551  1.4551  1.3262  1.3262  0.3564  0.3564  0.8995  0.8995  1.1079  1.1079
  0.9812  0.9812  0.3522  0.6410  0.6410  0.6105  0.6105  0.5152  0.5152  0.7923
  0.7923  0.8357  0.8357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.09270092
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.96121813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57726124
  PAW double counting   =      7193.27861069    -7209.81512515
  entropy T*S    EENTRO =        -0.00313853
  eigenvalues    EBANDS =     -1069.28091031
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79169429 eV

  energy without entropy =     -157.78855575  energy(sigma->0) =     -157.79012502


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.4225: real time      1.4324
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.5464: real time     14.7232
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8997: real time      1.9123
    MIXING:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time     18.0753: real time     18.2765

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.7607850E-03  (-0.6881087E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3161796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347798     -0.754899 electrons x Angstroem
 Tr[quadrupol]      -976.548987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194932 eV
 added-field ion interaction         12.680770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44104E-01    rms(broyden)= 0.44104E-01
  rms(prec ) = 0.54967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8892
  8.1142  8.1142  5.0724  4.5577  4.0284  4.0284  3.3132  2.3794  2.3794  2.4668
  2.4411  2.4411  2.1066  2.1066  2.0919  1.8663  1.8663  0.0033  1.6091  1.6091
  1.5053  1.5053  1.3159  1.3159  1.0237  1.0237  0.3043  0.3043  0.3337  1.1062
  1.1062  0.6654  0.6654  0.9815  0.9815  0.9099  0.9099  0.8266  0.8266  0.4792
  0.5150  0.5150  0.7039  0.7039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.09225372
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.81947062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57717998
  PAW double counting   =      7193.32844536    -7209.86492923
  entropy T*S    EENTRO =        -0.00306116
  eigenvalues    EBANDS =     -1069.42147656
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79093350 eV

  energy without entropy =     -157.78787235  energy(sigma->0) =     -157.78940292


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.4240: real time      1.4322
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     16.5898: real time     16.7174
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8859: real time      1.8970
    MIXING:  cpu time      0.1944: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time     20.1005: real time     20.2484

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2533630E-03  (-0.5818775E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3171819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.350931     -0.756654 electrons x Angstroem
 Tr[quadrupol]      -976.725675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195839 eV
 added-field ion interaction         12.710244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39111E-01    rms(broyden)= 0.39111E-01
  rms(prec ) = 0.48826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8931
 12.9813  5.0799  4.1488  4.1488  2.1834  2.1834  2.6948  2.6948  2.6445  2.4914
  2.4914  2.5072  2.3785  1.6082  1.6082  1.9856  1.8055  1.8055  1.6530  1.6530
  0.0023  1.2826  1.2826  0.7097  0.7097  1.1617  1.1617  0.3247  0.3247  0.3336
  0.9028  0.9028  1.0048  0.7057  0.7057  0.8791  0.5711  0.5711  0.7209  0.7209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.12082009
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.38956409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57661623
  PAW double counting   =      7193.41927120    -7209.95571850
  entropy T*S    EENTRO =        -0.00296664
  eigenvalues    EBANDS =     -1069.87926343
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79068014 eV

  energy without entropy =     -157.78771350  energy(sigma->0) =     -157.78919682


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.4165: real time      1.4240
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.4322: real time     18.5815
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8967: real time      1.9113
    MIXING:  cpu time      0.1873: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time     21.9365: real time     22.1091

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.2494342E-02  (-0.2538741E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.352837     -0.757722 electrons x Angstroem
 Tr[quadrupol]      -976.826032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196392 eV
 added-field ion interaction         12.728180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15045E-01    rms(broyden)= 0.15044E-01
  rms(prec ) = 0.18814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9361
 15.1607  4.9636  4.6739  4.6739  1.5824  1.5824  2.8631  2.8631  2.6403  2.6403
  2.6519  2.5706  2.1680  2.1131  1.6175  1.6175  1.8651  1.8651  1.6613  1.6613
  0.0058  1.2596  1.2596  0.8899  0.8899  0.2958  0.2958  0.4261  0.4261  0.7262
  0.7262  1.1743  1.0746  1.0746  0.5223  0.8649  0.8649  0.9588  0.7455  0.7455
  0.7184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.13820342
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.70856309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57572295
  PAW double counting   =      7193.62548254    -7210.16235726
  entropy T*S    EENTRO =        -0.00173314
  eigenvalues    EBANDS =     -1070.57506621
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78818580 eV

  energy without entropy =     -157.78645266  energy(sigma->0) =     -157.78731923


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.4163: real time      1.4255
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.7778: real time     18.9273
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8885: real time      1.9004
    MIXING:  cpu time      0.1931: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time     22.2796: real time     22.4513

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.3424393E-03  (-0.3500150E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357606     -0.760393 electrons x Angstroem
 Tr[quadrupol]      -976.913150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197780 eV
 added-field ion interaction         12.773052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12763E-01    rms(broyden)= 0.12763E-01
  rms(prec ) = 0.15975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9686
 15.2149  5.1898  5.1898  4.9771  1.9777  1.9777  2.8845  2.8845  2.7069  2.7069
  2.5959  2.5959  2.2199  2.1861  1.6176  1.6176  1.8993  1.8993  1.5592  1.5592
  0.0041  1.3598  1.2453  1.2453  1.2167  1.2167  0.9898  0.9898  0.3144  0.3144
  0.7442  0.7442  0.5780  0.5780  0.3972  0.8352  0.8352  0.5228  0.7636  0.7636
  0.8447  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18168754
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.10752355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57472340
  PAW double counting   =      7193.63963403    -7210.17657648
  entropy T*S    EENTRO =        -0.00168707
  eigenvalues    EBANDS =     -1071.21822623
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78784336 eV

  energy without entropy =     -157.78615629  energy(sigma->0) =     -157.78699982


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.4146: real time      1.4227
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.9643: real time     16.0860
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8891: real time      1.9008
    MIXING:  cpu time      0.1995: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time     19.4715: real time     19.6141

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8502679E-05  (-0.1471600E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357592     -0.760385 electrons x Angstroem
 Tr[quadrupol]      -976.912491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197775 eV
 added-field ion interaction         12.772922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12798E-01    rms(broyden)= 0.12798E-01
  rms(prec ) = 0.16020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9228
 15.0705  5.1742  5.1742  4.9909  1.9360  1.9360  2.9615  2.9615  2.7270  2.7270
  2.6527  2.5263  2.2265  2.1193  2.0035  2.0035  1.6683  1.6683  1.5441  1.4321
  1.4321  0.0017  0.0188  1.2819  1.2819  0.9752  0.9752  1.1304  1.1304  0.7683
  0.7683  0.3163  0.3163  0.5677  0.5677  0.3892  0.8210  0.8210  0.5250  0.7819
  0.7819  0.7628  0.7628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18156141
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.11124949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57472445
  PAW double counting   =      7193.64018062    -7210.17712287
  entropy T*S    EENTRO =        -0.00168702
  eigenvalues    EBANDS =     -1071.21438396
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78785186 eV

  energy without entropy =     -157.78616484  energy(sigma->0) =     -157.78700835


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.4139: real time      1.4227
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.1094: real time     16.2348
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8878: real time      1.9001
    MIXING:  cpu time      0.2135: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time     19.6284: real time     19.7762

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5686574E-04  (-0.3987811E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357738     -0.760467 electrons x Angstroem
 Tr[quadrupol]      -976.920037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197818 eV
 added-field ion interaction         12.774291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13074E-01    rms(broyden)= 0.13074E-01
  rms(prec ) = 0.16369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8668
 14.8593  4.9492  4.9492  4.9794  1.9982  1.9982  2.8074  2.8074  2.6402  2.6402
  2.6940  2.5115  2.2782  2.0338  2.0338  1.6566  1.6566  1.9350  1.4822  1.3823
  1.3823  1.3741  1.3741  0.0366  0.0011  1.0132  1.0132  1.1066  1.1066  0.7486
  0.7486  0.3030  0.3030  0.6025  0.6025  0.8187  0.8187  0.4387  0.5121  0.5121
  0.9279  0.6945  0.6945  0.7135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18288865
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.12442189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57479680
  PAW double counting   =      7193.65481500    -7210.19175830
  entropy T*S    EENTRO =        -0.00168796
  eigenvalues    EBANDS =     -1071.20266602
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78790873 eV

  energy without entropy =     -157.78622076  energy(sigma->0) =     -157.78706475


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.4255: real time      1.4347
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     14.7830: real time     14.8961
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8873: real time      1.9023
    MIXING:  cpu time      0.1877: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time     18.2881: real time     18.4267

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.6067094E-03  (-0.3293765E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3233726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.354972     -0.758918 electrons x Angstroem
 Tr[quadrupol]      -977.018071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197013 eV
 added-field ion interaction         12.748269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10202E-01    rms(broyden)= 0.10202E-01
  rms(prec ) = 0.12807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8690
 12.3138  5.8362  5.8362  4.5308  1.9784  1.9784  2.7357  2.7357  2.1517  2.1517
  2.4386  2.3505  2.3505  2.1585  1.2910  1.2910  0.0362  0.0130  0.8364  0.8364
  1.5901  1.5901  1.4152  1.4152  1.4206  1.4206  1.0752  1.0752  1.3179  0.2115
  0.3806  0.3806  0.6200  0.6200  0.5611  0.7169  0.7169  0.8059  0.8059  0.7700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.15767166
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.27317715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57578047
  PAW double counting   =      7193.83394275    -7210.37095195
  entropy T*S    EENTRO =        -0.00170033
  eigenvalues    EBANDS =     -1071.02899246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78730202 eV

  energy without entropy =     -157.78560168  energy(sigma->0) =     -157.78645185


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.4117: real time      1.4196
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.9280: real time     18.0609
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8845: real time      1.8961
    MIXING:  cpu time      0.1886: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time     21.4169: real time     21.5703

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.9917290E-03  (-0.2984041E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3270849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.350534     -0.756432 electrons x Angstroem
 Tr[quadrupol]      -977.041839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195724 eV
 added-field ion interaction         12.706515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73219E-02    rms(broyden)= 0.73213E-02
  rms(prec ) = 0.90535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8375
 12.1489  5.9821  5.9821  3.5577  2.0799  2.0799  2.7950  2.6148  2.6148  1.2944
  1.2944  2.4279  2.4279  2.2033  2.2033  1.4565  1.4565  1.6899  1.6899  1.5811
  1.5311  1.5311  1.4047  1.4047  0.0093  0.0285  0.8496  0.8496  1.1175  0.2922
  0.2922  0.6148  0.6148  0.4236  0.4236  0.7071  0.7071  0.5437  0.8240  0.8240
  0.7628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.11720640
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.12030520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57723169
  PAW double counting   =      7194.20752529    -7210.74438860
  entropy T*S    EENTRO =        -0.00119761
  eigenvalues    EBANDS =     -1071.14250725
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78631029 eV

  energy without entropy =     -157.78511268  energy(sigma->0) =     -157.78571148


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.4134: real time      1.4219
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.2696: real time     17.4145
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.9008: real time      1.9126
    MIXING:  cpu time      0.1942: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time     20.7816: real time     20.9483

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.1118934E-02  (-0.2726096E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357481     -0.760323 electrons x Angstroem
 Tr[quadrupol]      -977.244154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197743 eV
 added-field ion interaction         12.771877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11983E-01    rms(broyden)= 0.11983E-01
  rms(prec ) = 0.15084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8134
 12.1542  6.1583  6.1583  2.1536  2.1536  3.3631  2.8545  2.7105  2.7105  1.1094
  1.1094  2.4408  2.4408  2.3453  1.5839  1.5839  2.0814  1.6662  1.6662  1.3939
  1.3939  1.5684  1.5414  1.5414  0.0945  0.0945  0.0151  0.8849  0.8849  1.1407
  0.6055  0.6055  0.3662  0.3662  0.4118  0.4118  0.7020  0.7020  0.8487  0.8487
  0.7647  0.5328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18054963
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.21229969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57670764
  PAW double counting   =      7194.04455108    -7210.58136776
  entropy T*S    EENTRO =        -0.00169570
  eigenvalues    EBANDS =     -1071.11399942
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78742922 eV

  energy without entropy =     -157.78573352  energy(sigma->0) =     -157.78658137


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.4221: real time      1.4297
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     17.5950: real time     17.7318
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8848: real time      1.8988
    MIXING:  cpu time      0.1985: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time     21.1046: real time     21.2645

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5461689E-03  (-0.1181287E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3221252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359287     -0.761334 electrons x Angstroem
 Tr[quadrupol]      -977.548167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198269 eV
 added-field ion interaction         12.788863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15575E-01    rms(broyden)= 0.15575E-01
  rms(prec ) = 0.19587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8717
 14.1841  6.3278  6.3278  3.5683  2.3704  2.3704  2.6911  2.6911  2.7400  2.4552
  2.4552  2.1546  2.1546  0.2666  0.2666  1.5918  1.5918  1.3204  1.3204  1.7676
  1.6412  1.6412  0.9564  0.9564  1.4885  1.4793  1.0853  1.0853  0.0023  1.1337
  0.7982  0.7982  0.2588  0.9655  0.4300  0.4300  0.6121  0.6121  0.6877  0.6877
  0.5567  0.7545  0.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19700875
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.34966098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57670151
  PAW double counting   =      7194.05226456    -7210.58908135
  entropy T*S    EENTRO =        -0.00181757
  eigenvalues    EBANDS =     -1070.99351530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78797539 eV

  energy without entropy =     -157.78615782  energy(sigma->0) =     -157.78706660


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.4091: real time      1.4177
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.4173: real time     17.5798
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8909: real time      1.9038
    MIXING:  cpu time      0.2064: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time     20.9276: real time     21.1127

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1585810E-02  (-0.2639590E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3184673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364586     -0.764302 electrons x Angstroem
 Tr[quadrupol]      -978.034966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199818 eV
 added-field ion interaction         12.838718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32568E-01    rms(broyden)= 0.32567E-01
  rms(prec ) = 0.40866E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8297
 14.0500  6.3004  6.3004  3.6764  1.0643  1.8616  1.8616  2.7026  2.3343  2.3343
  2.5071  2.4494  2.4494  1.0556  1.0556  2.2984  0.2205  0.2205  1.4702  1.4702
  1.5996  1.5996  1.7331  1.7331  1.6963  1.6963  0.0020  1.3743  0.9002  0.9002
  1.1667  0.2724  0.4280  0.4280  0.7023  0.7023  0.7041  0.7041  0.9517  0.6860
  0.6860  0.7971  0.7971  0.5623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24531509
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.31990500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57610284
  PAW double counting   =      7194.07489001    -7210.61167948
  entropy T*S    EENTRO =        -0.00280363
  eigenvalues    EBANDS =     -1071.07160602
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78956120 eV

  energy without entropy =     -157.78675757  energy(sigma->0) =     -157.78815939


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.4104: real time      1.4176
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.4694: real time     16.5910
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8852: real time      1.9033
    MIXING:  cpu time      0.1980: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time     19.9669: real time     20.1149

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.7066327E-03  (-0.3135168E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3199607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362834     -0.763321 electrons x Angstroem
 Tr[quadrupol]      -978.045168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199306 eV
 added-field ion interaction         12.822235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25730E-01    rms(broyden)= 0.25730E-01
  rms(prec ) = 0.32291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6963
  8.6102  6.2003  6.2003  1.3250  1.3250  2.7755  2.6456  2.6456  2.5152  2.5152
  2.4325  2.1428  2.1428  1.3081  1.3081  0.1926  1.6407  1.6407  0.0104  0.7073
  0.7073  1.2446  1.2446  1.5006  1.5006  1.4323  1.4323  0.1407  0.3217  0.4336
  0.6238  0.6238  0.5599  0.5599  0.8409  0.8409  0.9538  0.9538  0.8271  0.8271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22934448
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.36819952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57639013
  PAW double counting   =      7194.14495691    -7210.68180189
  entropy T*S    EENTRO =        -0.00248778
  eigenvalues    EBANDS =     -1071.00718188
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78885457 eV

  energy without entropy =     -157.78636679  energy(sigma->0) =     -157.78761068


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.4062: real time      1.4140
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.2879: real time     14.3964
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8851: real time      1.8974
    MIXING:  cpu time      0.1819: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time     17.7651: real time     17.8947

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.5468215E-03  (-0.6138065E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3208732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362469     -0.763116 electrons x Angstroem
 Tr[quadrupol]      -978.173194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199199 eV
 added-field ion interaction         12.818799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21505E-01    rms(broyden)= 0.21505E-01
  rms(prec ) = 0.27005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7267
  8.7900  7.7128  5.8590  3.1065  2.7882  2.7882  1.3212  1.3212  2.4062  2.4062
  2.4202  2.0795  2.0795  2.0171  1.3857  1.3857  1.5655  1.5655  0.1780  1.5215
  1.4560  1.4560  0.7710  0.7710  0.0041  0.9607  0.9607  1.0768  1.0768  0.2872
  0.2872  0.6729  0.6729  0.8512  0.8512  0.3961  0.5299  0.5299  0.8995  0.8995
  0.6857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22601551
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.37129442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57671027
  PAW double counting   =      7194.08511745    -7210.62194276
  entropy T*S    EENTRO =        -0.00224168
  eigenvalues    EBANDS =     -1071.00079710
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78830775 eV

  energy without entropy =     -157.78606606  energy(sigma->0) =     -157.78718690


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.4031: real time      1.4113
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     15.2635: real time     15.3841
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8853: real time      1.8975
    MIXING:  cpu time      0.1957: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time     18.7515: real time     18.8937

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.6427205E-03  (-0.6587756E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3218198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361882     -0.762788 electrons x Angstroem
 Tr[quadrupol]      -978.249052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199027 eV
 added-field ion interaction         12.813281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17212E-01    rms(broyden)= 0.17212E-01
  rms(prec ) = 0.21609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7328
  8.9106  8.9106  5.3759  2.9329  2.9329  2.9876  1.2836  1.2836  2.4183  2.3607
  2.3607  2.0587  2.0587  2.0628  1.4504  1.4504  0.2482  0.2482  1.6262  1.6262
  1.4688  1.4688  1.5103  0.0112  1.3776  1.0167  1.0167  0.8137  0.8137  0.3109
  0.3109  1.0161  1.0161  0.6526  0.6526  0.8533  0.8533  0.3961  0.5365  0.5365
  0.8715  0.6857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22066928
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.36250055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57678420
  PAW double counting   =      7193.93592034    -7210.47272617
  entropy T*S    EENTRO =        -0.00194402
  eigenvalues    EBANDS =     -1071.00399310
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78766503 eV

  energy without entropy =     -157.78572101  energy(sigma->0) =     -157.78669302


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.4012: real time      1.4090
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     14.1101: real time     14.2288
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8937: real time      1.9057
    MIXING:  cpu time      0.2013: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time     17.6099: real time     17.7497

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.7295459E-03  (-0.4146139E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3226019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360566     -0.762051 electrons x Angstroem
 Tr[quadrupol]      -978.269864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198643 eV
 added-field ion interaction         12.800898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13680E-01    rms(broyden)= 0.13680E-01
  rms(prec ) = 0.17156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7384
  8.9486  8.9486  5.4221  3.0194  2.8914  2.8914  2.4138  2.4008  2.4008  1.1146
  1.1146  0.5390  0.5390  2.1205  2.1205  1.8904  1.8904  1.6357  1.6357  1.2274
  1.2274  1.6850  1.6850  1.4345  1.4345  0.0069  1.4075  0.2561  0.3972  0.3972
  0.8567  0.8567  0.6506  0.6506  0.4084  0.5275  0.5275  1.0164  1.0164  0.8878
  0.8878  0.6848  0.6848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20867046
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.33065851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57664155
  PAW double counting   =      7193.74653347    -7210.28332757
  entropy T*S    EENTRO =        -0.00173662
  eigenvalues    EBANDS =     -1071.02318326
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78693548 eV

  energy without entropy =     -157.78519886  energy(sigma->0) =     -157.78606717


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.4033: real time      1.4119
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time     15.2035: real time     15.7121
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8854: real time      1.8980
    MIXING:  cpu time      0.2091: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time     18.7291: real time     19.2607

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.7498514E-04  (-0.6135170E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362549     -0.763162 electrons x Angstroem
 Tr[quadrupol]      -978.279707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199222 eV
 added-field ion interaction         12.819557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14118E-01    rms(broyden)= 0.14118E-01
  rms(prec ) = 0.17662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7561
  9.1330  9.1330  5.5209  2.7851  2.7851  0.8847  0.8847  2.7835  2.6562  2.6562
  2.4726  1.9854  1.9854  2.1725  2.1725  1.8300  1.8300  0.9639  0.9639  1.2387
  1.2387  1.9210  1.4321  1.4321  0.0067  1.3530  1.3530  0.2476  0.2476  1.0258
  1.0258  0.6523  0.6523  0.3729  0.4264  0.5441  0.5441  1.0739  1.0739  0.8720
  0.8720  0.7894  0.6014  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22675034
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.19393605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57585002
  PAW double counting   =      7193.44052828    -7209.97728502
  entropy T*S    EENTRO =        -0.00175342
  eigenvalues    EBANDS =     -1071.17728960
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78701046 eV

  energy without entropy =     -157.78525704  energy(sigma->0) =     -157.78613375


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.3993: real time      1.4071
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.4389: real time     18.5852
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8891: real time      1.9010
    MIXING:  cpu time      0.1925: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time     21.9238: real time     22.0909

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.7782426E-03  (-0.2065088E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3238499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363296     -0.763580 electrons x Angstroem
 Tr[quadrupol]      -978.233856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199441 eV
 added-field ion interaction         12.826587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82870E-02    rms(broyden)= 0.82869E-02
  rms(prec ) = 0.10321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7174
 10.3446  5.7115  3.9297  2.7183  2.7183  2.6036  2.6036  2.8386  2.5104  2.5104
  2.3685  2.0858  2.0858  0.3702  0.3702  1.0481  1.0481  0.0041  1.8245  1.4678
  1.4678  1.5704  1.5704  1.0019  1.0019  1.2539  1.2539  0.8773  0.8773  0.3411
  0.3411  0.4502  0.4502  0.5902  0.5902  0.8342  0.8342  0.6356  0.7968  0.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23356195
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.81310829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57433351
  PAW double counting   =      7192.83524627    -7209.37198825
  entropy T*S    EENTRO =        -0.00170687
  eigenvalues    EBANDS =     -1071.56269555
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78623222 eV

  energy without entropy =     -157.78452535  energy(sigma->0) =     -157.78537879


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.4025: real time      1.4099
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.9369: real time     18.0714
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8886: real time      1.9011
    MIXING:  cpu time      0.1905: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time     21.4222: real time     21.5782

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.3180771E-03  (-0.4718223E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3250720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362871     -0.763341 electrons x Angstroem
 Tr[quadrupol]      -978.207231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199316 eV
 added-field ion interaction         12.822580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29027E-02    rms(broyden)= 0.29024E-02
  rms(prec ) = 0.36428E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
 11.1451  5.5661  3.8392  2.9088  2.9088  3.2567  2.5153  2.5153  2.5319  2.4225
  2.4225  2.0456  2.0456  0.4187  0.4187  1.7890  1.0429  1.0429  1.4679  1.4679
  1.0994  1.0994  1.5657  1.5657  0.0048  0.2439  0.2439  1.2500  1.2500  0.8914
  0.8914  0.4042  0.5919  0.5919  0.5270  0.5270  0.7772  0.7772  0.6592  0.7946
  0.7946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22967951
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.60619234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57354238
  PAW double counting   =      7192.62366249    -7209.16041342
  entropy T*S    EENTRO =        -0.00161794
  eigenvalues    EBANDS =     -1071.76469981
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78591415 eV

  energy without entropy =     -157.78429621  energy(sigma->0) =     -157.78510518


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.4045: real time      1.4123
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.6289: real time     15.7481
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8895: real time      1.9014
    MIXING:  cpu time      0.1916: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time     19.1186: real time     19.2587

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4315020E-04  (-0.1438533E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3253084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362627     -0.763205 electrons x Angstroem
 Tr[quadrupol]      -978.202167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199245 eV
 added-field ion interaction         12.820285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20375E-02    rms(broyden)= 0.20374E-02
  rms(prec ) = 0.26006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6802
 11.1421  5.5656  3.8406  2.9616  2.9616  3.2290  2.5413  2.5413  2.5239  2.4265
  2.4265  2.0382  2.0382  1.6604  1.6604  1.4929  1.4929  1.5643  0.9844  0.9844
  1.0910  1.0910  0.5610  0.5610  0.1216  0.1216  0.0212  1.2597  1.2597  0.1625
  0.6058  0.6058  0.8920  0.8920  0.4247  0.5264  0.5264  0.6630  0.7910  0.7910
  0.7618  0.7618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22745515
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.58248206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57344041
  PAW double counting   =      7192.59527649    -7209.13202818
  entropy T*S    EENTRO =        -0.00158763
  eigenvalues    EBANDS =     -1071.78607018
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78587100 eV

  energy without entropy =     -157.78428337  energy(sigma->0) =     -157.78507718


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.4035: real time      1.4113
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.6215: real time     14.7301
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8818: real time      1.8932
    MIXING:  cpu time      0.2028: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     18.1135: real time     18.2425

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1849580E-04  (-0.3620303E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3251963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362754     -0.763276 electrons x Angstroem
 Tr[quadrupol]      -978.204629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199282 eV
 added-field ion interaction         12.821486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24241E-02    rms(broyden)= 0.24241E-02
  rms(prec ) = 0.30652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
 10.8746  5.6980  3.9488  3.9488  3.9231  3.2512  2.6519  2.6519  2.5319  2.5319
  2.4546  2.0303  2.0303  1.2826  1.2826  1.7512  1.7512  0.1371  1.6719  1.4825
  1.4825  0.9880  0.9880  1.3417  1.3417  0.0024  1.0464  1.0464  0.0842  0.4876
  0.4876  0.8803  0.8803  0.3917  0.3917  0.8398  0.8398  0.7630  0.7630  0.5593
  0.5593  0.6518  0.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22861895
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.59633712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57348360
  PAW double counting   =      7192.62027699    -7209.15702514
  entropy T*S    EENTRO =        -0.00160276
  eigenvalues    EBANDS =     -1071.77342902
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78588949 eV

  energy without entropy =     -157.78428673  energy(sigma->0) =     -157.78508811


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.4010: real time      1.4088
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     13.9602: real time     14.0657
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8873: real time      1.8996
    MIXING:  cpu time      0.2064: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time     17.4587: real time     17.5854

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1231329E-03  (-0.7606844E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3255820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362072     -0.762894 electrons x Angstroem
 Tr[quadrupol]      -978.191498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199083 eV
 added-field ion interaction         12.815069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13992E-02    rms(broyden)= 0.13991E-02
  rms(prec ) = 0.19027E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7349
 10.8083  5.7572  4.0877  3.2207  3.2207  2.9375  2.9375  2.1035  2.1035  2.7875
  2.5169  2.3637  2.3637  2.1016  2.1016  1.7310  1.7310  1.0419  1.0419  1.6879
  0.1713  1.3975  1.3975  1.2805  1.2805  0.0005  0.7685  0.7685  0.9695  0.9695
  0.2049  0.5627  0.5627  0.9199  0.7698  0.7698  0.8005  0.8005  0.4097  0.4097
  0.8157  0.6537  0.4686  0.5389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22240177
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.64763125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57387573
  PAW double counting   =      7192.73865439    -7209.27540328
  entropy T*S    EENTRO =        -0.00154626
  eigenvalues    EBANDS =     -1071.71624246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78576636 eV

  energy without entropy =     -157.78422010  energy(sigma->0) =     -157.78499323


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.4014: real time      1.4094
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.2665: real time     14.3831
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8784: real time      1.8928
    MIXING:  cpu time      0.1942: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time     17.7443: real time     17.8852

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1639111E-04  (-0.2596809E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3255707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361977     -0.762841 electrons x Angstroem
 Tr[quadrupol]      -978.193196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199055 eV
 added-field ion interaction         12.814174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13808E-02    rms(broyden)= 0.13808E-02
  rms(prec ) = 0.18902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  9.4753  5.0192  5.0192  3.1697  3.1697  1.6424  1.6424  2.1552  2.1552  2.5023
  2.5023  2.4616  0.3390  2.2162  2.0194  1.9017  1.9017  1.8885  1.5562  1.5562
  1.3348  1.3348  0.0004  1.0611  1.0611  0.7788  0.7788  1.0988  0.5440  0.5440
  0.7561  0.7561  0.2960  0.3211  0.4242  0.5578  0.5578  0.5736  0.7376  0.7376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22153441
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.67776758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57407110
  PAW double counting   =      7192.81388549    -7209.35063661
  entropy T*S    EENTRO =        -0.00154803
  eigenvalues    EBANDS =     -1071.68541375
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78574997 eV

  energy without entropy =     -157.78420193  energy(sigma->0) =     -157.78497595


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.3969: real time      1.4074
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.6130: real time     13.7206
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8903: real time      1.9027
    MIXING:  cpu time      0.1849: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time     17.0890: real time     17.2207

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.2522265E-04  (-0.6646528E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3252169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361992     -0.762849 electrons x Angstroem
 Tr[quadrupol]      -978.269395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199059 eV
 added-field ion interaction         12.814311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22740E-02    rms(broyden)= 0.22739E-02
  rms(prec ) = 0.29135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7322
  9.4735  5.5277  5.5277  3.1582  3.1582  2.6502  2.6502  2.2358  2.2358  1.1358
  1.1358  2.4323  2.4028  2.1734  1.9759  1.9759  1.8843  1.8843  0.7287  0.7287
  1.4513  1.4513  1.3435  1.3435  0.0046  0.9940  0.9940  1.0907  0.1613  0.6150
  0.6150  0.7707  0.7707  0.5125  0.5125  0.4313  0.4313  0.4000  0.5415  0.7942
  0.7180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22166735
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.76420436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57451386
  PAW double counting   =      7192.90412391    -7209.44086359
  entropy T*S    EENTRO =        -0.00159849
  eigenvalues    EBANDS =     -1071.59948841
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78572474 eV

  energy without entropy =     -157.78412625  energy(sigma->0) =     -157.78492550


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.4033: real time      1.4123
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     13.9381: real time     14.0517
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8801: real time      1.8951
    MIXING:  cpu time      0.1972: real time      0.1985
    --------------------------------------------
      LOOP:  cpu time     17.4226: real time     17.5616

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.5675696E-04  (-0.9409294E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3253683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362642     -0.763214 electrons x Angstroem
 Tr[quadrupol]      -978.205279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199250 eV
 added-field ion interaction         12.820433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17985E-02    rms(broyden)= 0.17985E-02
  rms(prec ) = 0.23426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
  9.5203  7.3260  5.6314  2.7272  2.7272  2.9886  2.9886  2.9516  2.2047  2.2047
  1.3224  1.3224  2.4606  2.1986  2.0516  2.0516  1.8052  1.8052  1.5810  1.5810
  1.2833  1.2833  1.2249  1.0177  1.0177  0.0075  0.4047  0.4047  1.0029  0.8484
  0.8484  0.5010  0.5010  0.2633  0.2633  0.6239  0.6239  0.3919  0.5400  0.5400
  0.7634  0.7634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22759842
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.64477616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57397003
  PAW double counting   =      7192.77156784    -7209.30830023
  entropy T*S    EENTRO =        -0.00157858
  eigenvalues    EBANDS =     -1071.72438782
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78578150 eV

  energy without entropy =     -157.78420292  energy(sigma->0) =     -157.78499221


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.4080: real time      1.4172
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     16.6132: real time     16.7611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8884: real time      1.9019
    MIXING:  cpu time      0.1970: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time     20.1104: real time     20.2827

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2100136E-03  (-0.3990436E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3252815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364666     -0.764347 electrons x Angstroem
 Tr[quadrupol]      -978.110340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199842 eV
 added-field ion interaction         12.839475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21574E-02    rms(broyden)= 0.21574E-02
  rms(prec ) = 0.27316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7689
  9.1173  9.1173  5.4176  3.2047  2.8508  2.8508  2.9193  2.9193  1.2497  1.2497
  2.4604  2.4604  2.1537  2.1537  1.5716  1.5716  1.8857  1.7378  1.6591  1.3232
  1.3232  1.2486  1.2486  1.2721  0.6937  0.6937  0.0074  0.9022  0.9022  0.1858
  0.5415  0.5415  0.7834  0.7834  0.8108  0.8108  0.5351  0.5351  0.3815  0.3815
  0.4414  0.5832  0.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24604874
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.39503385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57280189
  PAW double counting   =      7192.56076393    -7209.09741654
  entropy T*S    EENTRO =        -0.00159322
  eigenvalues    EBANDS =     -1071.99168746
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78599151 eV

  energy without entropy =     -157.78439830  energy(sigma->0) =     -157.78519491


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.4133: real time      1.4220
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.6148: real time     15.7321
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8827: real time      1.8939
    MIXING:  cpu time      0.2068: real time      0.2080
    --------------------------------------------
      LOOP:  cpu time     19.1216: real time     19.2600

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1015747E-03  (-0.6789410E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3259921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364041     -0.763997 electrons x Angstroem
 Tr[quadrupol]      -978.076056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199659 eV
 added-field ion interaction         12.833594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23976E-02    rms(broyden)= 0.23975E-02
  rms(prec ) = 0.30874E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7656
  8.9971  8.9971  6.0890  3.3331  3.3331  3.1937  2.6577  2.6577  1.1184  1.1184
  2.4277  2.4277  2.1408  2.1408  1.5157  1.5157  1.9091  1.6831  1.6831  1.7033
  0.8433  0.8433  1.3187  1.3187  0.0090  0.4534  0.4534  1.2644  0.9794  0.9794
  1.0247  1.0247  0.4386  0.4386  0.2315  0.3066  0.6067  0.6067  0.8249  0.6487
  0.6487  0.6672  0.6672  0.4450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24035039
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.33973163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57262976
  PAW double counting   =      7192.48654649    -7209.02319255
  entropy T*S    EENTRO =        -0.00147755
  eigenvalues    EBANDS =     -1072.04113984
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78588994 eV

  energy without entropy =     -157.78441239  energy(sigma->0) =     -157.78515116


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.4107: real time      1.4182
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.4997: real time     14.6084
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.9118: real time      1.9234
    MIXING:  cpu time      0.1967: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time     18.0228: real time     18.1519

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.2991916E-04  (-0.9977387E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3261023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363757     -0.763838 electrons x Angstroem
 Tr[quadrupol]      -978.084045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199576 eV
 added-field ion interaction         12.830922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27931E-02    rms(broyden)= 0.27931E-02
  rms(prec ) = 0.35833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7142
  8.4968  7.2721  5.0307  3.3028  3.1444  2.1246  2.1246  2.5552  2.5552  0.9741
  0.9741  2.4900  2.2851  2.1808  1.8619  1.8619  1.8080  1.8080  1.3802  0.9607
  0.9607  0.7664  0.7664  1.2864  1.0755  1.0755  1.1433  0.0121  0.1137  0.2264
  0.2264  0.7835  0.7835  0.7037  0.7037  0.4258  0.5423  0.5423  0.5208  0.7165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23776159
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.35104272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57272959
  PAW double counting   =      7192.53121967    -7209.06787390
  entropy T*S    EENTRO =        -0.00145550
  eigenvalues    EBANDS =     -1072.02732374
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78586002 eV

  energy without entropy =     -157.78440453  energy(sigma->0) =     -157.78513227


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.4062: real time      1.4147
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     15.4587: real time     15.5709
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8874: real time      1.8991
    MIXING:  cpu time      0.1925: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time     18.9486: real time     19.0822

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.8211558E-04  (-0.1021572E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3259109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363663     -0.763785 electrons x Angstroem
 Tr[quadrupol]      -978.161375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199548 eV
 added-field ion interaction         12.830038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22646E-02    rms(broyden)= 0.22646E-02
  rms(prec ) = 0.28868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6959
  8.5110  7.1562  5.2143  3.3624  1.1684  2.8442  2.8442  2.5585  2.5585  2.0907
  2.0907  2.3264  2.1838  2.0301  2.0301  0.3467  0.3467  1.8299  1.0949  1.0949
  1.5438  1.5438  1.4038  0.0058  0.2852  0.2852  0.1210  0.6353  0.6353  1.2753
  0.9762  0.9762  1.0650  0.6991  0.6991  0.4614  0.5882  0.5882  0.6722  0.6722
  0.7156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23690486
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.43201439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57319996
  PAW double counting   =      7192.56979976    -7209.10641629
  entropy T*S    EENTRO =        -0.00149029
  eigenvalues    EBANDS =     -1071.94588651
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78577791 eV

  energy without entropy =     -157.78428762  energy(sigma->0) =     -157.78503276


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.4081: real time      1.4160
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.4510: real time     14.5665
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8862: real time      1.9000
    MIXING:  cpu time      0.1877: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time     17.9371: real time     18.0756

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1361813E-04  (-0.2069138E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3259612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363016     -0.763423 electrons x Angstroem
 Tr[quadrupol]      -978.137759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199359 eV
 added-field ion interaction         12.823953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24202E-02    rms(broyden)= 0.24202E-02
  rms(prec ) = 0.30712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6970
  8.4940  7.3350  5.1661  1.3015  3.3937  2.8848  2.8848  2.6747  2.6747  1.9244
  1.9244  2.3435  2.0691  2.0691  2.1663  1.9510  1.2390  1.2390  0.2527  1.6430
  1.6430  0.7018  0.7018  1.3849  1.2800  0.0310  0.0862  1.1448  0.4376  0.4376
  0.9356  0.9356  0.6902  0.6902  0.3671  0.4659  0.4659  0.6837  0.6837  0.7161
  0.5792  0.5792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23100906
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.50345287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57333017
  PAW double counting   =      7192.60797231    -7209.14459274
  entropy T*S    EENTRO =        -0.00148032
  eigenvalues    EBANDS =     -1071.86867490
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78576429 eV

  energy without entropy =     -157.78428396  energy(sigma->0) =     -157.78502412


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.4057: real time      1.4149
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.2745: real time     14.3981
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8841: real time      1.8954
    MIXING:  cpu time      0.2043: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time     17.7724: real time     17.9178

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2256153E-04  (-0.2512875E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3259541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362671     -0.763230 electrons x Angstroem
 Tr[quadrupol]      -978.100312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199258 eV
 added-field ion interaction         12.820707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23452E-02    rms(broyden)= 0.23452E-02
  rms(prec ) = 0.29877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7483
  8.4776  7.7344  5.1753  1.6883  3.7422  3.2620  3.2620  2.6287  2.6287  2.0406
  2.0406  2.3593  2.2083  2.2083  1.9905  1.9905  1.9937  0.2666  1.5341  1.5341
  1.0814  1.0814  1.2032  1.2032  1.2833  0.0311  0.0905  0.3508  0.3508  0.6604
  0.6604  1.1235  0.9438  0.9438  0.7403  0.7403  0.3580  0.6546  0.6546  0.4470
  0.7048  0.5519  0.5519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22786462
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.54860422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57343869
  PAW double counting   =      7192.68493525    -7209.22157171
  entropy T*S    EENTRO =        -0.00148180
  eigenvalues    EBANDS =     -1071.82049268
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78578685 eV

  energy without entropy =     -157.78430505  energy(sigma->0) =     -157.78504595


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.4053: real time      1.4133
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     13.1077: real time     13.2252
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8894: real time      1.9064
    MIXING:  cpu time      0.2057: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     16.6119: real time     16.7559

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4719668E-04  (-0.5771987E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3257743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362432     -0.763096 electrons x Angstroem
 Tr[quadrupol]      -978.059778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199188 eV
 added-field ion interaction         12.818455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17450E-02    rms(broyden)= 0.17450E-02
  rms(prec ) = 0.22724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7691
  8.2792  7.8010  5.3960  5.2278  3.0557  3.0557  2.1533  2.1533  2.8390  2.5771
  2.5771  0.8008  0.8008  2.2787  2.2136  2.0203  2.0203  2.0378  1.7252  1.5340
  1.5340  1.0316  1.0316  1.1970  1.1970  1.2267  0.0350  0.0705  0.6765  0.6765
  0.3671  0.3671  0.7185  0.7185  0.9209  0.3512  0.7438  0.7438  0.4437  0.5355
  0.5355  0.7376  0.7376  0.6953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22568215
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.60939670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57368413
  PAW double counting   =      7192.79762965    -7209.33430205
  entropy T*S    EENTRO =        -0.00151407
  eigenvalues    EBANDS =     -1071.75774217
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78583405 eV

  energy without entropy =     -157.78431998  energy(sigma->0) =     -157.78507701


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.4065: real time      1.4154
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.0908: real time     15.2143
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8852: real time      1.8969
    MIXING:  cpu time      0.1956: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time     18.5820: real time     18.7277

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.7094032E-04  (-0.3030551E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3254277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362775     -0.763288 electrons x Angstroem
 Tr[quadrupol]      -978.038399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199288 eV
 added-field ion interaction         12.821682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16186E-02    rms(broyden)= 0.16186E-02
  rms(prec ) = 0.21258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7415
  7.9721  6.8212  6.8212  3.8808  2.8888  2.8888  2.7889  1.9099  1.9099  2.1977
  2.0547  2.0547  1.9885  1.9885  1.6392  1.6392  1.5958  1.5958  1.6382  0.8524
  0.8524  0.0016  0.3859  0.3859  0.1212  0.9405  0.9405  1.1249  0.9948  0.9948
  0.6604  0.6604  0.3086  0.3395  0.4874  0.4874  0.7116  0.7116  0.7341  0.6890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22880944
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.62721912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57380304
  PAW double counting   =      7192.86189659    -7209.39857866
  entropy T*S    EENTRO =        -0.00157023
  eigenvalues    EBANDS =     -1071.74317104
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78590499 eV

  energy without entropy =     -157.78433476  energy(sigma->0) =     -157.78511987


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.4113: real time      1.4201
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     16.7784: real time     16.9126
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8927: real time      1.9048
    MIXING:  cpu time      0.1857: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time     20.2722: real time     20.4284

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.7502942E-03  (-0.1432709E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3230667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364111     -0.764036 electrons x Angstroem
 Tr[quadrupol]      -978.081067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199679 eV
 added-field ion interaction         12.834254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11574E-01    rms(broyden)= 0.11574E-01
  rms(prec ) = 0.14536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7315
  7.8700  6.7720  6.7720  4.4702  2.8154  2.8154  2.7879  2.0495  2.0495  2.2315
  1.9402  1.9402  2.0340  1.9646  1.9646  1.7063  1.7063  1.5116  1.5116  0.3400
  0.3400  0.7065  0.7065  0.0012  0.9234  0.9234  1.0487  1.0487  0.9341  0.9341
  0.6647  0.6647  0.3642  0.3642  0.2887  0.5253  0.5253  0.7231  0.7231  0.6104
  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24099043
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.96158340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57510763
  PAW double counting   =      7193.40688132    -7209.94362695
  entropy T*S    EENTRO =        -0.00172233
  eigenvalues    EBANDS =     -1071.42282697
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78665528 eV

  energy without entropy =     -157.78493295  energy(sigma->0) =     -157.78579411


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.4079: real time      1.4158
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.4169: real time     16.5694
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.8799: real time      1.8941
    MIXING:  cpu time      0.2026: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     19.9113: real time     20.0874

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.8829343E-04  (-0.1798844E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364346     -0.764168 electrons x Angstroem
 Tr[quadrupol]      -978.099164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199748 eV
 added-field ion interaction         12.836464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12608E-01    rms(broyden)= 0.12608E-01
  rms(prec ) = 0.15833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7394
  7.3944  7.3944  6.5556  4.2451  2.7342  3.2717  2.6473  2.6473  1.8754  1.8754
  2.3040  1.9766  1.9766  2.0031  2.0031  1.8400  1.7262  1.7262  1.4772  1.4772
  0.1437  1.0490  1.0490  1.0589  1.0589  0.0005  0.2565  0.2565  0.9941  0.9941
  0.5611  0.5611  0.7539  0.7539  0.2655  0.3654  0.5023  0.5023  0.7511  0.7511
  0.6349  0.6383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24313160
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.02117639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57550537
  PAW double counting   =      7193.52605109    -7210.06279485
  entropy T*S    EENTRO =        -0.00173448
  eigenvalues    EBANDS =     -1071.36585090
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78674357 eV

  energy without entropy =     -157.78500909  energy(sigma->0) =     -157.78587633


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.4049: real time      1.4145
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     14.4441: real time     14.5762
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8898: real time      1.9043
    MIXING:  cpu time      0.1971: real time      0.1985
    --------------------------------------------
      LOOP:  cpu time     17.9397: real time     18.0975

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.9170742E-04  (-0.7938917E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364122     -0.764043 electrons x Angstroem
 Tr[quadrupol]      -978.087736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199683 eV
 added-field ion interaction         12.834358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12313E-01    rms(broyden)= 0.12313E-01
  rms(prec ) = 0.15468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7476
  7.5997  7.5997  6.4526  3.1527  4.1570  3.1256  2.6051  2.6051  2.3019  2.3019
  2.1060  2.1060  2.2744  1.9567  1.9567  1.8043  1.7269  1.7269  0.4451  1.4774
  1.4774  1.0513  1.0513  0.9937  0.9937  0.0002  0.2108  0.2108  0.9903  0.9903
  0.6419  0.6419  0.7315  0.7315  0.3220  0.3220  0.7686  0.7686  0.4977  0.4977
  0.4793  0.6468  0.6468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24109034
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.02898453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57567166
  PAW double counting   =      7193.62062871    -7210.15737657
  entropy T*S    EENTRO =        -0.00173201
  eigenvalues    EBANDS =     -1071.35607447
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78665187 eV

  energy without entropy =     -157.78491985  energy(sigma->0) =     -157.78578586


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.4090: real time      1.4184
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.4359: real time     13.5372
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8873: real time      1.8989
    MIXING:  cpu time      0.2082: real time      0.2096
    --------------------------------------------
      LOOP:  cpu time     16.9444: real time     17.0682

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.6594185E-04  (-0.1614028E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363777     -0.763849 electrons x Angstroem
 Tr[quadrupol]      -978.033944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199581 eV
 added-field ion interaction         12.831108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12053E-01    rms(broyden)= 0.12053E-01
  rms(prec ) = 0.15148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7298
  7.6064  7.6064  6.5727  1.8744  3.8414  3.3290  1.0698  2.6533  2.6533  2.3891
  2.3891  2.3086  2.0334  2.0334  2.1069  1.9446  1.9446  1.7770  1.7770  1.5565
  1.5565  0.2955  0.2955  1.0087  1.0087  0.0015  0.6880  0.6880  0.9953  0.9953
  0.7966  0.7966  0.9604  0.9026  0.9026  0.3282  0.3282  0.6041  0.6041  0.4738
  0.4738  0.6336  0.6336  0.6744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23794157
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.04147472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57588982
  PAW double counting   =      7193.76273059    -7210.29948448
  entropy T*S    EENTRO =        -0.00173047
  eigenvalues    EBANDS =     -1071.34058322
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78658592 eV

  energy without entropy =     -157.78485545  energy(sigma->0) =     -157.78572069


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.4093: real time      1.4196
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.6029: real time     14.7338
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.8957: real time      1.9084
    MIXING:  cpu time      0.1918: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time     18.1038: real time     18.2592

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.4305205E-04  (-0.8232903E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363491     -0.763689 electrons x Angstroem
 Tr[quadrupol]      -977.980922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199498 eV
 added-field ion interaction         12.828418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11834E-01    rms(broyden)= 0.11834E-01
  rms(prec ) = 0.14874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7041
  7.1464  7.1464  5.3554  3.0134  3.0134  3.0688  1.4661  1.4661  2.4735  2.4735
  2.2331  2.2331  2.1611  2.0197  2.0197  1.7664  1.7664  1.5316  1.5316  0.4489
  0.4489  0.7138  0.7138  1.3180  1.3180  0.0021  0.8281  0.8281  0.8878  0.8878
  0.3097  0.3097  0.8680  0.6712  0.6712  0.5303  0.5303  0.6916  0.7356  0.5641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23533524
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.04527780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57599609
  PAW double counting   =      7193.82554893    -7210.36230009
  entropy T*S    EENTRO =        -0.00172908
  eigenvalues    EBANDS =     -1071.33424116
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78654287 eV

  energy without entropy =     -157.78481380  energy(sigma->0) =     -157.78567833


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.4114: real time      1.4192
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     15.1171: real time     15.2421
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8872: real time      1.8999
    MIXING:  cpu time      0.1878: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time     18.6078: real time     18.7544

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.8914102E-04  (-0.2758944E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363069     -0.763453 electrons x Angstroem
 Tr[quadrupol]      -978.027595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199374 eV
 added-field ion interaction         12.824450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12061E-01    rms(broyden)= 0.12061E-01
  rms(prec ) = 0.15152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7202
  7.1935  7.1935  5.7268  1.9031  1.9031  3.1633  3.1633  2.4805  2.4805  2.7942
  2.4691  2.4691  2.1150  1.9878  1.9878  1.8189  1.8189  1.6428  1.5050  1.5050
  0.0031  0.2934  0.2934  0.6239  0.6239  0.8309  0.8309  1.1504  1.1504  0.2247
  0.8461  0.8461  0.4235  0.4235  0.6501  0.6501  0.8666  0.7008  0.6461  0.5855
  0.5422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23149098
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.17825449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57677698
  PAW double counting   =      7194.06021372    -7210.59706473
  entropy T*S    EENTRO =        -0.00173153
  eigenvalues    EBANDS =     -1071.19800965
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78645373 eV

  energy without entropy =     -157.78472220  energy(sigma->0) =     -157.78558797


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.4163: real time      1.4246
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.2738: real time     15.3973
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8915: real time      1.9032
    MIXING:  cpu time      0.1894: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time     18.7751: real time     18.9196

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8415297E-04  (-0.7499080E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363456     -0.763669 electrons x Angstroem
 Tr[quadrupol]      -977.995717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199488 eV
 added-field ion interaction         12.828088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12380E-01    rms(broyden)= 0.12380E-01
  rms(prec ) = 0.15541E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  7.2167  7.2167  5.9545  2.0224  2.0224  3.4810  3.1357  3.1357  2.4985  2.4985
  2.3488  2.3488  2.0218  2.0218  1.9938  1.9938  1.6986  1.6986  1.5554  1.5554
  0.2833  0.2833  0.0010  0.6111  0.6111  0.8672  0.8672  1.2262  1.2262  0.2985
  0.8719  0.8719  0.9395  0.9395  0.4518  0.4518  0.4414  0.6660  0.6660  0.5400
  0.6921  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23501542
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.05086882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57638829
  PAW double counting   =      7193.95642762    -7210.49323450
  entropy T*S    EENTRO =        -0.00173469
  eigenvalues    EBANDS =     -1071.32865619
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78653788 eV

  energy without entropy =     -157.78480319  energy(sigma->0) =     -157.78567054


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.4211: real time      1.4311
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.9196: real time     15.0605
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8873: real time      1.8984
    MIXING:  cpu time      0.2045: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time     18.4365: real time     18.5998

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.7003164E-05  (-0.1667681E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363493     -0.763690 electrons x Angstroem
 Tr[quadrupol]      -977.978467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199498 eV
 added-field ion interaction         12.828438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12478E-01    rms(broyden)= 0.12478E-01
  rms(prec ) = 0.15664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7066
  7.2187  7.2187  6.0673  2.0770  2.0770  3.4523  2.8908  2.8908  2.4176  2.4176
  2.5460  2.5460  2.1146  2.1146  1.9906  1.9906  1.7690  1.7690  1.5357  1.5357
  0.0173  0.2082  0.2082  0.6183  0.6183  1.2188  1.2188  0.8093  0.8093  0.3290
  0.3290  0.9558  0.9558  0.8722  0.8722  0.4896  0.4896  0.6921  0.6921  0.6883
  0.6536  0.5715  0.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23535516
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.03934222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57645789
  PAW double counting   =      7194.00854187    -7210.54533911
  entropy T*S    EENTRO =        -0.00173697
  eigenvalues    EBANDS =     -1071.34059249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78653088 eV

  energy without entropy =     -157.78479391  energy(sigma->0) =     -157.78566239


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.4241: real time      1.4319
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     14.6260: real time     14.7396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8951: real time      1.9072
    MIXING:  cpu time      0.2090: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     18.1583: real time     18.2932

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2072149E-04  (-0.1432846E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363657     -0.763782 electrons x Angstroem
 Tr[quadrupol]      -977.980787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199546 eV
 added-field ion interaction         12.829979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12715E-01    rms(broyden)= 0.12715E-01
  rms(prec ) = 0.15961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7190
  7.5490  7.1267  6.1066  2.2064  2.2064  3.3400  3.0871  3.0871  2.4628  2.4628
  2.6027  2.6027  2.2487  1.8308  1.8308  1.9406  1.9406  1.7020  1.7020  0.2909
  0.2909  1.0340  1.0340  0.0053  1.3247  1.3247  0.5616  0.5616  1.1963  0.7598
  0.7598  0.8887  0.8887  0.3913  0.3913  0.4164  0.4164  0.9070  0.9070  0.6664
  0.6664  0.7159  0.6195  0.5802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23684838
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.03736170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57652852
  PAW double counting   =      7194.05819174    -7210.59499700
  entropy T*S    EENTRO =        -0.00174162
  eigenvalues    EBANDS =     -1071.34414492
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78655160 eV

  energy without entropy =     -157.78480998  energy(sigma->0) =     -157.78568079


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.4223: real time      1.4311
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     13.2617: real time     13.3804
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8897: real time      1.9016
    MIXING:  cpu time      0.1916: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time     16.7700: real time     16.9105

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.8582511E-05  (-0.5897667E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363169     -0.763509 electrons x Angstroem
 Tr[quadrupol]      -977.999072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199404 eV
 added-field ion interaction         12.825393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12607E-01    rms(broyden)= 0.12607E-01
  rms(prec ) = 0.15824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6913
  6.5340  5.9803  5.3722  3.0874  3.0874  2.9430  2.9430  1.0375  1.0375  2.1543
  2.1543  2.3959  2.3959  2.3115  2.3115  2.0739  1.4309  1.4309  1.7666  1.5724
  0.0152  0.8499  0.8499  0.1257  1.2877  1.1400  1.1400  0.2898  0.8689  0.8689
  0.4569  0.4569  0.7245  0.7245  0.8512  0.7908  0.5061  0.5061  0.5660  0.6113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23240454
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.07841657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57645802
  PAW double counting   =      7193.98932562    -7210.52613050
  entropy T*S    EENTRO =        -0.00173684
  eigenvalues    EBANDS =     -1071.29858947
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78656018 eV

  energy without entropy =     -157.78482335  energy(sigma->0) =     -157.78569177


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.4064: real time      1.4145
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.9411: real time     17.0695
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8877: real time      1.8999
    MIXING:  cpu time      0.1830: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time     20.4223: real time     20.5726

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1020968E-02  (-0.1519338E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3243375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356346     -0.759687 electrons x Angstroem
 Tr[quadrupol]      -977.525928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197412 eV
 added-field ion interaction         12.761193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61532E-02    rms(broyden)= 0.61531E-02
  rms(prec ) = 0.75903E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6710
  6.4693  6.0011  5.3859  3.2849  3.2849  2.7849  2.7849  1.0528  1.0528  2.4439
  2.4439  2.3932  2.3932  2.0555  2.0555  2.0922  1.8799  1.3546  1.3546  0.1144
  0.0059  1.5013  1.2867  1.2867  0.8861  0.8861  0.7696  0.7696  1.0360  1.0360
  0.3668  0.3668  0.8067  0.8067  0.7058  0.7058  0.4589  0.4589  0.4626  0.6138
  0.6107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17019563
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.54741051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57987087
  PAW double counting   =      7195.31907051    -7211.85619239
  entropy T*S    EENTRO =        -0.00167854
  eigenvalues    EBANDS =     -1070.76951977
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78553922 eV

  energy without entropy =     -157.78386068  energy(sigma->0) =     -157.78469995


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.4095: real time      1.4170
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     17.5834: real time     17.7483
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.8845: real time      1.8983
    MIXING:  cpu time      0.1975: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time     21.0786: real time     21.2663

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3973772E-05  (-0.4095369E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3243105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356368     -0.759700 electrons x Angstroem
 Tr[quadrupol]      -977.531504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197419 eV
 added-field ion interaction         12.761406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62020E-02    rms(broyden)= 0.62020E-02
  rms(prec ) = 0.76573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6422
  6.5369  6.0088  5.2932  3.2292  3.2292  3.0737  3.0737  0.9262  0.9262  2.4363
  2.4363  2.3937  2.3937  2.0383  2.0383  2.1683  1.3440  1.3440  1.8482  0.1347
  0.0511  0.0087  1.4977  1.2971  1.2971  0.7519  0.7519  0.9797  0.9797  0.3634
  0.3634  0.9879  0.9879  0.4571  0.4571  0.8073  0.8073  0.7028  0.7028  0.5758
  0.6358  0.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17040186
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.54691815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57986353
  PAW double counting   =      7195.31435180    -7211.85147157
  entropy T*S    EENTRO =        -0.00167955
  eigenvalues    EBANDS =     -1070.77021611
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78554319 eV

  energy without entropy =     -157.78386364  energy(sigma->0) =     -157.78470342


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.4077: real time      1.4164
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     15.6457: real time     15.7654
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.9451: real time      1.9566
    MIXING:  cpu time      0.1951: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time     19.1975: real time     19.3386

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2895836E-04  (-0.1063172E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3242450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356456     -0.759749 electrons x Angstroem
 Tr[quadrupol]      -977.532763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197444 eV
 added-field ion interaction         12.762227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64687E-02    rms(broyden)= 0.64687E-02
  rms(prec ) = 0.80010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6251
  6.7046  5.9006  5.2918  3.1824  3.1824  3.0838  3.0838  0.8901  0.8901  2.5367
  2.5367  2.3973  2.3973  2.0643  2.0643  2.1951  1.8437  1.3353  1.3353  0.2343
  1.5484  1.4336  0.0086  1.0896  1.0896  0.7508  0.7508  0.1900  0.1900  0.2480
  1.0970  0.5550  0.5550  0.9214  0.9214  0.4622  0.8598  0.8598  0.6715  0.6715
  0.6155  0.6155  0.6248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17119829
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.54573201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57981970
  PAW double counting   =      7195.30730137    -7211.84443514
  entropy T*S    EENTRO =        -0.00168399
  eigenvalues    EBANDS =     -1070.77216537
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78557215 eV

  energy without entropy =     -157.78388816  energy(sigma->0) =     -157.78473016


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.4099: real time      1.4180
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.6177: real time     14.7273
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8834: real time      1.8957
    MIXING:  cpu time      0.2130: real time      0.2145
    --------------------------------------------
      LOOP:  cpu time     18.1282: real time     18.2596

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3172393E-04  (-0.7451742E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3241881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356608     -0.759834 electrons x Angstroem
 Tr[quadrupol]      -977.544732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197489 eV
 added-field ion interaction         12.763657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66938E-02    rms(broyden)= 0.66938E-02
  rms(prec ) = 0.82920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  7.0165  5.6946  5.2034  3.1150  3.1150  3.1183  3.1183  1.0272  1.0272  2.5045
  2.5045  2.3460  2.3460  2.2342  2.2342  2.0630  0.3151  1.7394  1.7394  1.3788
  1.3788  1.5367  0.0049  0.0153  1.3315  1.3315  0.9384  0.9384  1.1091  0.3712
  0.3712  0.6622  0.6622  0.3795  0.4193  0.8855  0.8855  0.7874  0.7874  0.5896
  0.5896  0.6840  0.6840  0.7442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17258413
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.53471379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57976406
  PAW double counting   =      7195.28729257    -7211.82440816
  entropy T*S    EENTRO =        -0.00168758
  eigenvalues    EBANDS =     -1070.78456009
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78560387 eV

  energy without entropy =     -157.78391629  energy(sigma->0) =     -157.78476008


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.4057: real time      1.4175
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.4530: real time     16.5837
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.9907: real time      2.0039
    MIXING:  cpu time      0.2824: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     20.1356: real time     20.2927

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2035664E-04  (-0.1653512E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3240751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356799     -0.759941 electrons x Angstroem
 Tr[quadrupol]      -977.513100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197544 eV
 added-field ion interaction         12.765457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72397E-02    rms(broyden)= 0.72397E-02
  rms(prec ) = 0.89708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6810
  6.6147  6.6147  4.0595  3.5872  3.1007  3.1007  2.6630  2.5930  2.5930  2.2308
  2.2308  0.2253  1.9377  1.9377  1.8704  1.8704  0.0113  1.2262  1.2262  1.5595
  1.5595  1.5169  1.5169  0.1379  0.9858  0.9858  0.2769  0.6511  0.6511  0.4528
  0.4528  0.5485  0.6263  0.6263  0.8314  0.8314  0.8861  0.8861  0.7810  0.7810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17432778
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.54189094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57987487
  PAW double counting   =      7195.35940266    -7211.89668312
  entropy T*S    EENTRO =        -0.00169425
  eigenvalues    EBANDS =     -1070.77904550
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78558352 eV

  energy without entropy =     -157.78388927  energy(sigma->0) =     -157.78473639


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.4793: real time      1.4992
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     17.9099: real time     18.0946
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8860: real time      1.8983
    MIXING:  cpu time      0.1874: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time     21.4676: real time     21.6856

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1908999E-02  (-0.3736815E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353537     -0.758114 electrons x Angstroem
 Tr[quadrupol]      -977.416234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196596 eV
 added-field ion interaction         12.734768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12161E-01    rms(broyden)= 0.12161E-01
  rms(prec ) = 0.15251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6879
  6.7088  6.7088  3.6521  3.6521  3.3131  3.3131  2.8873  2.6654  2.4590  2.4590
  0.2677  2.2277  2.2277  1.7920  1.7920  1.8796  1.8796  1.8937  0.0080  1.0969
  1.0969  1.3812  1.3812  0.1331  0.3705  0.3705  1.0825  1.0825  0.8786  0.8786
  0.4518  0.4518  0.7049  0.7049  0.8668  0.8668  0.8567  0.8567  0.6772  0.6772
  0.5484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14458717
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.94248160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57553678
  PAW double counting   =      7193.36091028    -7209.89769911
  entropy T*S    EENTRO =        -0.00169407
  eigenvalues    EBANDS =     -1070.34677696
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78749252 eV

  energy without entropy =     -157.78579844  energy(sigma->0) =     -157.78664548


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.3932: real time      1.4012
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.4370: real time     19.6066
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8914: real time      1.9109
    MIXING:  cpu time      0.1916: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time     22.9172: real time     23.1164

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.4130111E-04  (-0.1014630E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353729     -0.758221 electrons x Angstroem
 Tr[quadrupol]      -977.422849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196651 eV
 added-field ion interaction         12.736570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11916E-01    rms(broyden)= 0.11916E-01
  rms(prec ) = 0.14944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6808
  6.7212  6.7212  3.8883  3.8883  3.3626  3.3626  3.0604  2.7069  2.5119  2.5119
  2.2966  2.2966  2.0069  1.9071  1.9071  1.6855  1.6855  0.1577  1.3227  1.3227
  1.4635  0.0345  0.0070  1.0650  1.0650  1.2779  0.1326  0.3885  0.3885  0.8197
  0.8197  0.7057  0.7057  0.8835  0.8835  0.8534  0.8534  0.6784  0.6784  0.5072
  0.5072  0.5499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14633439
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.91711699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57550520
  PAW double counting   =      7193.36291569    -7209.89970779
  entropy T*S    EENTRO =        -0.00169523
  eigenvalues    EBANDS =     -1070.37381147
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78745121 eV

  energy without entropy =     -157.78575599  energy(sigma->0) =     -157.78660360


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.3925: real time      1.4018
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.7836: real time     17.9291
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8850: real time      1.8989
    MIXING:  cpu time      0.2077: real time      0.2092
    --------------------------------------------
      LOOP:  cpu time     21.2726: real time     21.4428

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1957301E-03  (-0.1532092E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3231191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353178     -0.757913 electrons x Angstroem
 Tr[quadrupol]      -977.443238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196491 eV
 added-field ion interaction         12.731387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11468E-01    rms(broyden)= 0.11468E-01
  rms(prec ) = 0.14325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7138
  6.6085  6.6085  4.1370  4.1370  3.7547  3.7547  3.0409  3.0409  2.4651  2.4651
  2.4379  2.1776  2.1776  2.0269  2.0269  1.7487  1.7487  0.2777  1.4302  1.4302
  1.4727  1.3996  0.0076  0.0076  1.0542  1.0542  0.1313  0.4134  0.4134  0.9596
  0.9596  0.6384  0.6384  0.5068  0.5068  0.7763  0.7763  0.6372  0.6372  0.7365
  0.7365  0.8671  0.8671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14131122
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.94543973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57575072
  PAW double counting   =      7193.37170542    -7209.90828608
  entropy T*S    EENTRO =        -0.00169913
  eigenvalues    EBANDS =     -1070.34072290
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78725548 eV

  energy without entropy =     -157.78555635  energy(sigma->0) =     -157.78640592


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.4120: real time      1.4212
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.7673: real time     18.9364
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.8903: real time      1.9049
    MIXING:  cpu time      0.2038: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time     22.2777: real time     22.4725

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4428984E-03  (-0.1403483E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347055     -0.754483 electrons x Angstroem
 Tr[quadrupol]      -977.954916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194717 eV
 added-field ion interaction         12.673781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13272E-01    rms(broyden)= 0.13272E-01
  rms(prec ) = 0.16396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7008
  7.0301  6.2007  4.1458  4.1458  3.7031  3.7031  2.9626  2.7728  2.7728  2.5580
  2.5580  0.6247  2.3869  2.0965  1.8620  1.8620  1.7730  1.7730  1.8087  1.4389
  1.4389  1.4130  0.0013  0.0108  0.9930  0.9930  1.1981  0.1027  0.4201  0.4201
  0.8875  0.8875  0.7766  0.7766  0.8621  0.6297  0.6297  0.7567  0.7567  0.3987
  0.6391  0.6391  0.5120  0.5120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.08547869
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.72810783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57795858
  PAW double counting   =      7193.24263007    -7209.77889376
  entropy T*S    EENTRO =        -0.00169204
  eigenvalues    EBANDS =     -1069.50431130
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78681259 eV

  energy without entropy =     -157.78512055  energy(sigma->0) =     -157.78596657


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.4133: real time      1.4231
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.1107: real time     18.2569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8865: real time      1.8982
    MIXING:  cpu time      0.1950: real time      0.1961
    --------------------------------------------
      LOOP:  cpu time     21.6093: real time     21.7782

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2836636E-03  (-0.1348216E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3230820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345245     -0.753469 electrons x Angstroem
 Tr[quadrupol]      -978.042496

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194194 eV
 added-field ion interaction         12.656746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12446E-01    rms(broyden)= 0.12446E-01
  rms(prec ) = 0.15323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6375
  6.4043  6.4043  3.9698  3.5264  3.5264  2.9335  2.9335  0.4791  2.5592  2.5592
  2.0415  2.0415  2.2077  2.2077  2.1994  1.4848  1.4848  1.6632  1.6632  0.0126
  0.0326  0.3856  0.3856  0.1082  1.3624  0.2002  0.9573  0.9573  1.1430  0.4588
  0.4588  0.6937  0.6937  0.6759  0.6759  0.8735  0.8735  0.7767  0.7767  0.7076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06896701
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.88524485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57853232
  PAW double counting   =      7193.22374516    -7209.75996632
  entropy T*S    EENTRO =        -0.00169601
  eigenvalues    EBANDS =     -1069.33099122
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78652892 eV

  energy without entropy =     -157.78483291  energy(sigma->0) =     -157.78568092


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.4185: real time      1.4275
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     16.6267: real time     16.7536
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8931: real time      1.9062
    MIXING:  cpu time      0.1852: real time      0.1870
    --------------------------------------------
      LOOP:  cpu time     20.1276: real time     20.2785

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5021603E-03  (-0.5051957E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3226159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.338943     -0.749939 electrons x Angstroem
 Tr[quadrupol]      -977.842210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192379 eV
 added-field ion interaction         12.597454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14847E-01    rms(broyden)= 0.14847E-01
  rms(prec ) = 0.18294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
  6.9534  4.2716  4.2716  3.8950  3.2212  3.2212  2.7574  2.5096  2.5096  2.4643
  2.4643  0.9586  0.9586  2.2080  2.1025  1.8748  1.8748  1.5328  1.5328  1.1350
  1.1350  1.3946  0.0143  0.0113  0.1226  1.2092  0.2369  0.9980  0.9980  0.5421
  0.5421  0.4063  0.4235  0.6914  0.6914  0.8668  0.8668  0.8697  0.6677  0.7315
  0.7315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.01149076
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.38272777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57908215
  PAW double counting   =      7193.13608598    -7209.67239022
  entropy T*S    EENTRO =        -0.00168477
  eigenvalues    EBANDS =     -1068.77701220
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78703108 eV

  energy without entropy =     -157.78534632  energy(sigma->0) =     -157.78618870


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.4098: real time      1.4172
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.7890: real time     17.9223
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8796: real time      1.8926
    MIXING:  cpu time      0.1924: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time     21.2748: real time     21.4298

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.6996103E-03  (-0.1476082E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362752     -0.763275 electrons x Angstroem
 Tr[quadrupol]      -977.930299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199282 eV
 added-field ion interaction         12.821467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15277E-01    rms(broyden)= 0.15277E-01
  rms(prec ) = 0.19134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6388
  6.8960  4.3498  4.3498  3.4184  3.4184  3.6422  2.8504  2.8504  2.4780  2.4780
  2.3502  2.3502  2.1634  2.1634  1.9184  1.6437  1.6437  1.3738  1.3738  1.1578
  1.1578  1.4020  0.0827  0.0827  0.0086  1.2048  0.2349  0.2349  0.3377  0.4349
  0.4349  0.6364  0.6364  0.8095  0.8095  0.9000  0.9000  0.7411  0.7411  0.6611
  0.7554  0.7554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22860037
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.32037542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57472093
  PAW double counting   =      7192.99405397    -7209.53101913
  entropy T*S    EENTRO =        -0.00180208
  eigenvalues    EBANDS =     -1071.05203432
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78773069 eV

  energy without entropy =     -157.78592861  energy(sigma->0) =     -157.78682965


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.4068: real time      1.4141
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.6216: real time     18.7673
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8868: real time      1.8988
    MIXING:  cpu time      0.2014: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time     22.1206: real time     22.2868

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.6059048E-04  (-0.1802093E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362983     -0.763405 electrons x Angstroem
 Tr[quadrupol]      -977.923568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199349 eV
 added-field ion interaction         12.823643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15397E-01    rms(broyden)= 0.15397E-01
  rms(prec ) = 0.19316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6141
  6.8441  4.5389  4.5389  3.1920  3.1920  3.7320  2.9542  2.9542  2.4835  2.3805
  2.3805  2.3953  2.1490  2.1490  1.9543  1.6690  1.6690  1.3880  1.3880  1.1881
  1.1881  1.3580  0.1307  0.1307  0.0092  0.0006  0.3447  0.3447  0.7794  0.7794
  0.3032  0.3032  1.1731  0.4507  0.7376  0.7376  0.7829  0.7829  0.6384  0.9045
  0.7838  0.8008  0.8008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23070878
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.30144535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57465432
  PAW double counting   =      7192.99001293    -7209.52699546
  entropy T*S    EENTRO =        -0.00181406
  eigenvalues    EBANDS =     -1071.07303743
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78779128 eV

  energy without entropy =     -157.78597722  energy(sigma->0) =     -157.78688425


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.4133: real time      1.4229
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.5999: real time     15.7467
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8838: real time      1.8983
    MIXING:  cpu time      0.2072: real time      0.2096
    --------------------------------------------
      LOOP:  cpu time     19.1080: real time     19.2812

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2964566E-03  (-0.3697062E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3219551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366180     -0.765195 electrons x Angstroem
 Tr[quadrupol]      -977.928930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200285 eV
 added-field ion interaction         12.853718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16593E-01    rms(broyden)= 0.16593E-01
  rms(prec ) = 0.20810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  6.8498  4.6106  4.6106  2.9852  2.9852  3.7203  2.9352  2.9352  2.4005  2.4005
  2.5646  2.4171  2.4171  2.2435  2.0141  1.8635  1.8635  1.4205  1.4205  1.3009
  1.3009  1.4180  0.1522  0.1522  0.0033  0.0100  0.4313  0.4313  0.8248  0.8248
  1.1625  0.3085  0.3085  0.8665  0.8665  0.4682  0.6988  0.6988  0.5454  0.8927
  0.6580  0.7942  0.8014  0.8014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25984766
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.94486768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57411554
  PAW double counting   =      7192.97938557    -7209.51635960
  entropy T*S    EENTRO =        -0.00190638
  eigenvalues    EBANDS =     -1071.45842784
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78808774 eV

  energy without entropy =     -157.78618136  energy(sigma->0) =     -157.78713455


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.4126: real time      1.4205
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     15.2859: real time     15.4019
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8867: real time      1.8989
    MIXING:  cpu time      0.1889: real time      0.1900
    --------------------------------------------
      LOOP:  cpu time     18.7795: real time     18.9167

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.5830061E-05  (-0.3599690E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3219235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365831     -0.764999 electrons x Angstroem
 Tr[quadrupol]      -977.895169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200183 eV
 added-field ion interaction         12.850432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16721E-01    rms(broyden)= 0.16721E-01
  rms(prec ) = 0.20979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6498
  6.4469  4.0418  4.0418  4.5029  4.5029  3.3798  2.8521  2.4687  2.4687  2.4927
  2.4927  2.0141  2.0141  2.0132  1.5491  1.5491  1.7238  1.2562  1.2562  0.2117
  0.2117  1.2918  1.2918  0.8358  0.8358  0.0006  0.0650  0.1722  0.1722  0.8382
  0.8382  0.5482  0.5482  0.5164  0.6777  0.6777  0.8422  0.8422  0.8260  0.6821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25666395
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.00157359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57416037
  PAW double counting   =      7192.99182258    -7209.52876931
  entropy T*S    EENTRO =        -0.00191596
  eigenvalues    EBANDS =     -1071.39859495
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78808191 eV

  energy without entropy =     -157.78616595  energy(sigma->0) =     -157.78712393


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.4154: real time      1.4230
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     13.7741: real time     13.8814
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8902: real time      1.9014
    MIXING:  cpu time      0.1911: real time      0.1922
    --------------------------------------------
      LOOP:  cpu time     17.2745: real time     17.4018

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.6369745E-04  (-0.1810942E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3219836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361566     -0.762611 electrons x Angstroem
 Tr[quadrupol]      -977.797950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198935 eV
 added-field ion interaction         12.810310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16532E-01    rms(broyden)= 0.16532E-01
  rms(prec ) = 0.20721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7273
  6.1044  6.1044  6.3900  3.6783  3.6783  3.1144  3.1144  3.0598  3.0598  2.3724
  2.3724  2.1329  2.1329  2.0044  1.6689  1.6689  0.1823  1.5447  1.5447  1.2231
  1.2231  0.0026  0.0627  0.0627  0.5040  0.5040  0.1673  0.9437  0.9437  1.0774
  1.0774  1.1487  0.7705  0.7705  0.4713  0.4713  0.6162  0.6162  0.7843  0.7843
  0.6641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21779072
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.39706355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57484774
  PAW double counting   =      7193.04907589    -7209.58580326
  entropy T*S    EENTRO =        -0.00188284
  eigenvalues    EBANDS =     -1070.96510790
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78801821 eV

  energy without entropy =     -157.78613537  energy(sigma->0) =     -157.78707679


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.4115: real time      1.4197
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     13.7929: real time     13.8970
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.8939: real time      1.9062
    MIXING:  cpu time      0.1932: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time     17.2953: real time     17.4212

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.2718190E-03  (-0.1652858E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364408     -0.764203 electrons x Angstroem
 Tr[quadrupol]      -977.902597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199766 eV
 added-field ion interaction         12.837047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14812E-01    rms(broyden)= 0.14812E-01
  rms(prec ) = 0.18579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7911
  7.2207  7.2207  6.6881  3.9712  3.9712  3.5910  3.5910  2.6821  2.6821  2.3531
  2.3531  2.1661  2.1661  0.3793  1.6586  1.6586  1.8627  1.2855  1.2855  1.5632
  1.5632  1.0751  1.0751  1.2535  0.4984  0.4984  0.0149  0.0149  0.0441  0.1457
  0.9612  0.9612  0.7951  0.7951  0.4249  0.6285  0.6285  0.7725  0.7725  0.5972
  0.6079  0.7488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24369647
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.02512015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57397404
  PAW double counting   =      7193.02884996    -7209.56583677
  entropy T*S    EENTRO =        -0.00178426
  eigenvalues    EBANDS =     -1071.36165068
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78774639 eV

  energy without entropy =     -157.78596214  energy(sigma->0) =     -157.78685426


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.4113: real time      1.4198
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.7688: real time     15.8977
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8822: real time      1.8947
    MIXING:  cpu time      0.2006: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time     19.2670: real time     19.4180

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3653093E-05  (-0.7278484E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364354     -0.764172 electrons x Angstroem
 Tr[quadrupol]      -977.897976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199750 eV
 added-field ion interaction         12.836536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14849E-01    rms(broyden)= 0.14849E-01
  rms(prec ) = 0.18625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7672
  7.3384  7.3384  6.6919  4.0460  4.0460  3.6422  3.6422  2.6907  2.6907  2.3668
  2.3668  2.1525  2.1525  1.6664  1.6664  1.8526  1.2934  1.2934  1.5629  1.5629
  0.3677  1.1005  1.1005  1.2360  0.0993  0.0993  0.0037  0.5107  0.5107  0.0843
  0.1405  0.9790  0.9790  0.4012  0.8058  0.8058  0.6457  0.6457  0.7740  0.7740
  0.5953  0.6332  0.6332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24320110
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.03108515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57400699
  PAW double counting   =      7193.02779227    -7209.56476809
  entropy T*S    EENTRO =        -0.00178627
  eigenvalues    EBANDS =     -1071.35523590
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78775005 eV

  energy without entropy =     -157.78596378  energy(sigma->0) =     -157.78685691


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.4101: real time      1.4177
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.4495: real time     15.5829
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8920: real time      1.9063
    MIXING:  cpu time      0.2049: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time     18.9604: real time     19.1170

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4188596E-05  (-0.3067906E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364300     -0.764142 electrons x Angstroem
 Tr[quadrupol]      -977.885790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199735 eV
 added-field ion interaction         12.836033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14799E-01    rms(broyden)= 0.14799E-01
  rms(prec ) = 0.18567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7478
  7.4167  7.4167  6.4975  4.0315  4.0315  3.8371  3.4563  2.5778  2.5778  2.5431
  2.5431  0.7357  2.0582  2.0582  1.7421  1.7421  1.8325  1.6312  1.6312  1.2147
  1.2147  1.1426  1.1426  0.3607  0.3607  0.0209  0.0209  0.1474  0.1474  1.2062
  0.4863  0.4863  0.3333  0.7981  0.7981  0.8729  0.8729  0.9186  0.9186  0.6462
  0.6462  0.5047  0.6141  0.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24271400
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.02710911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57398409
  PAW double counting   =      7193.04029375    -7209.57727056
  entropy T*S    EENTRO =        -0.00178393
  eigenvalues    EBANDS =     -1071.35869909
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78774586 eV

  energy without entropy =     -157.78596193  energy(sigma->0) =     -157.78685390


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.4100: real time      1.4182
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     16.0898: real time     16.2156
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8906: real time      1.9102
    MIXING:  cpu time      0.1981: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time     19.5922: real time     19.7479

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1555732E-03  (-0.1530708E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3221420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365548     -0.764841 electrons x Angstroem
 Tr[quadrupol]      -977.896285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200100 eV
 added-field ion interaction         12.847768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15814E-01    rms(broyden)= 0.15814E-01
  rms(prec ) = 0.19792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7577
  6.2815  6.2815  6.1054  4.3750  4.3750  3.2443  3.2443  2.0398  2.0398  2.4844
  2.4844  2.4403  2.2649  1.9292  1.8797  1.5340  1.5340  1.6727  1.1838  1.1838
  0.2362  1.2633  1.2633  1.2518  0.2056  0.2056  0.0023  0.0475  0.4229  0.4229
  0.3095  0.6866  0.6866  0.5074  0.5074  0.8227  0.8227  0.6025  0.7308  0.7308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25408372
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.95857632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57411832
  PAW double counting   =      7192.91630536    -7209.45320379
  entropy T*S    EENTRO =        -0.00184393
  eigenvalues    EBANDS =     -1071.43890980
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78790143 eV

  energy without entropy =     -157.78605750  energy(sigma->0) =     -157.78697947


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.4172: real time      1.4265
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     17.9411: real time     18.0919
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8964: real time      1.9084
    MIXING:  cpu time      0.1834: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time     21.4430: real time     21.6162

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2242926E-03  (-0.5014564E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367579     -0.765979 electrons x Angstroem
 Tr[quadrupol]      -977.842588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200696 eV
 added-field ion interaction         12.866878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18040E-01    rms(broyden)= 0.18040E-01
  rms(prec ) = 0.22504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7478
  6.2255  6.2255  6.1356  4.3978  4.3978  3.2861  3.2861  2.0410  2.0410  2.4467
  2.4467  2.3826  2.1405  2.1405  1.7039  1.7039  1.9409  0.2504  1.5872  1.3277
  1.3277  0.0158  0.2468  0.2468  0.0481  1.2439  1.2439  0.8799  0.8799  0.4000
  0.4000  0.2441  0.6465  0.6465  0.7286  0.7286  0.5278  0.8080  0.8080  0.7462
  0.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27259734
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.86982130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57476745
  PAW double counting   =      7192.76254190    -7209.29926401
  entropy T*S    EENTRO =        -0.00199399
  eigenvalues    EBANDS =     -1071.54707811
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78812572 eV

  energy without entropy =     -157.78613173  energy(sigma->0) =     -157.78712873


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.4185: real time      1.4268
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.9373: real time     16.0680
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8871: real time      1.9016
    MIXING:  cpu time      0.1959: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time     19.4428: real time     19.5979

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3696175E-04  (-0.2735172E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3217356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367760     -0.766080 electrons x Angstroem
 Tr[quadrupol]      -977.810818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200749 eV
 added-field ion interaction         12.868581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17758E-01    rms(broyden)= 0.17758E-01
  rms(prec ) = 0.22151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7615
  6.5059  6.5059  6.2017  4.6071  4.6071  3.3395  3.3395  1.9798  1.9798  2.4308
  2.4308  2.4193  1.8184  1.8184  2.1203  2.1203  1.9265  0.2506  0.6855  0.6855
  1.4570  1.4570  1.2206  1.2206  1.3503  0.0159  0.4014  0.4014  0.0698  0.1427
  1.0382  0.5516  0.5516  0.7283  0.7283  0.8744  0.8744  0.4303  0.5335  0.7215
  0.7215  0.7205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27424789
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.82784520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57476252
  PAW double counting   =      7192.75708411    -7209.29379449
  entropy T*S    EENTRO =        -0.00197512
  eigenvalues    EBANDS =     -1071.59069346
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78808876 eV

  energy without entropy =     -157.78611364  energy(sigma->0) =     -157.78710120


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.4087: real time      1.4182
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.6254: real time     15.7729
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8979: real time      1.9105
    MIXING:  cpu time      0.1992: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time     19.1350: real time     19.3058

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8883776E-04  (-0.1417018E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367077     -0.765698 electrons x Angstroem
 Tr[quadrupol]      -977.948378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200549 eV
 added-field ion interaction         12.862159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18667E-01    rms(broyden)= 0.18667E-01
  rms(prec ) = 0.23262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7807
  6.1824  6.1824  6.1234  4.9180  4.9180  3.3336  2.8759  2.8759  2.2005  2.2005
  2.6911  2.5427  2.5427  2.0374  2.0374  0.3545  1.7668  1.7668  1.7757  1.5504
  1.5504  1.2011  1.2011  0.9021  0.9021  0.0132  0.0275  0.2076  0.2076  0.4837
  0.4837  0.2145  1.1765  0.6505  0.6505  0.8942  0.8942  0.6483  0.6483  0.5541
  0.8079  0.6868  0.6868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26802533
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.98702146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57490584
  PAW double counting   =      7192.68655538    -7209.22322256
  entropy T*S    EENTRO =        -0.00203180
  eigenvalues    EBANDS =     -1071.42551332
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78817760 eV

  energy without entropy =     -157.78614580  energy(sigma->0) =     -157.78716170


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.4168: real time      1.4252
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     15.1192: real time     15.2371
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8850: real time      1.8961
    MIXING:  cpu time      0.2130: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time     18.6383: real time     18.7771

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3372369E-04  (-0.1127177E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367167     -0.765748 electrons x Angstroem
 Tr[quadrupol]      -977.926398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200575 eV
 added-field ion interaction         12.863007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18481E-01    rms(broyden)= 0.18481E-01
  rms(prec ) = 0.23029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7704
  6.3122  6.3122  6.0721  4.9639  4.9639  3.3306  3.0596  3.0596  2.1577  2.1577
  2.6585  2.5292  2.5292  2.0304  2.0304  1.8771  1.7499  1.7499  1.5450  1.5450
  0.6951  0.6951  0.2257  1.1993  1.1993  0.9142  0.9142  0.0110  0.1030  0.1030
  0.3092  0.3092  1.1704  0.8966  0.8966  0.6609  0.6609  0.4617  0.4617  0.5850
  0.5850  0.8147  0.6961  0.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26884689
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.97013103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57492533
  PAW double counting   =      7192.68167907    -7209.21833720
  entropy T*S    EENTRO =        -0.00201912
  eigenvalues    EBANDS =     -1071.44323282
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78814388 eV

  energy without entropy =     -157.78612475  energy(sigma->0) =     -157.78713431


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.4109: real time      1.4187
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.6251: real time     15.7471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8964: real time      1.9086
    MIXING:  cpu time      0.1964: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time     19.1329: real time     19.2762

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1183802E-04  (-0.3519299E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366986     -0.765647 electrons x Angstroem
 Tr[quadrupol]      -977.943309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200522 eV
 added-field ion interaction         12.861302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18382E-01    rms(broyden)= 0.18382E-01
  rms(prec ) = 0.22904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7434
  7.0683  7.0683  5.0773  5.0773  3.1809  3.1809  3.1473  2.2093  2.2093  2.5313
  2.5313  0.7468  0.7468  2.0364  1.9291  1.9291  1.7740  1.7740  1.5278  1.5278
  1.3263  1.3263  1.2967  0.0808  0.0074  0.0679  0.0679  0.5331  0.5331  0.8841
  0.8841  0.2304  0.8354  0.7880  0.7880  0.4994  0.4994  0.6525  0.6525  0.5117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26719554
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.98844150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57493237
  PAW double counting   =      7192.68433605    -7209.22100407
  entropy T*S    EENTRO =        -0.00201127
  eigenvalues    EBANDS =     -1071.42326416
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78813204 eV

  energy without entropy =     -157.78612077  energy(sigma->0) =     -157.78712640


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.4068: real time      1.4165
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.9378: real time     18.0730
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8882: real time      1.8994
    MIXING:  cpu time      0.1899: real time      0.1926
    --------------------------------------------
      LOOP:  cpu time     21.4265: real time     21.5853

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1031296E-02  (-0.4470790E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361765     -0.762722 electrons x Angstroem
 Tr[quadrupol]      -978.171880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198993 eV
 added-field ion interaction         12.812178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15007E-01    rms(broyden)= 0.15007E-01
  rms(prec ) = 0.18646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8158
  7.1968  7.1968  5.5051  5.5051  3.6133  3.6133  3.3243  3.3243  2.1416  2.1416
  2.5459  2.5459  2.1450  2.0491  1.7327  1.7327  1.8162  1.4904  1.4904  1.3177
  1.3177  0.2492  0.2492  0.0065  0.0566  0.0566  0.8080  0.8080  1.2092  0.1832
  0.6537  0.6537  0.8044  0.8044  0.8306  0.3936  0.6594  0.6594  0.4909  0.4909
  0.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21959999
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.51769973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57673425
  PAW double counting   =      7192.60097445    -7209.13750794
  entropy T*S    EENTRO =        -0.00177064
  eigenvalues    EBANDS =     -1070.84755611
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78710074 eV

  energy without entropy =     -157.78533010  energy(sigma->0) =     -157.78621542


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.4066: real time      1.4142
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.1308: real time     15.2420
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8968: real time      1.9088
    MIXING:  cpu time      0.1899: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time     18.6279: real time     18.7601

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.5579415E-04  (-0.2396003E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362005     -0.762857 electrons x Angstroem
 Tr[quadrupol]      -978.170721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199063 eV
 added-field ion interaction         12.814437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15068E-01    rms(broyden)= 0.15068E-01
  rms(prec ) = 0.18723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7952
  7.3440  7.3440  5.8568  5.4378  3.6002  3.6002  3.3051  3.3051  2.0986  2.0986
  2.5103  2.5103  2.1598  1.9829  1.9829  1.8041  1.8041  1.4453  1.4453  1.3063
  1.3063  0.4092  0.4092  0.8408  0.8408  0.0297  0.0528  0.0528  0.0176  1.2105
  0.1960  0.6226  0.6226  0.7888  0.7888  0.8391  0.4825  0.4825  0.4949  0.6347
  0.6672  0.6672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22178898
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.48858915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57658886
  PAW double counting   =      7192.60242152    -7209.13898585
  entropy T*S    EENTRO =        -0.00177349
  eigenvalues    EBANDS =     -1070.87873241
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78715654 eV

  energy without entropy =     -157.78538305  energy(sigma->0) =     -157.78626979


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.4083: real time      1.4157
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.1258: real time     16.2451
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8891: real time      1.9006
    MIXING:  cpu time      0.2049: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time     19.6322: real time     19.7716

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3246791E-05  (-0.3375799E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361877     -0.762785 electrons x Angstroem
 Tr[quadrupol]      -978.187384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199026 eV
 added-field ion interaction         12.813236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15103E-01    rms(broyden)= 0.15103E-01
  rms(prec ) = 0.18765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7849
  7.2799  7.2799  5.7146  5.5297  3.8938  3.8938  3.2335  3.2335  1.9783  1.9783
  2.4965  2.4965  2.2295  1.9718  1.9718  1.7597  1.7597  1.4920  1.4920  0.3985
  0.3985  1.2405  1.2405  0.9627  0.9627  0.6842  0.6842  0.0523  0.0523  0.0093
  1.1548  0.1977  0.6246  0.6246  0.8512  0.8147  0.8147  0.6812  0.6812  0.3830
  0.3830  0.4883  0.6832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22062534
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.50477528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57661992
  PAW double counting   =      7192.60708529    -7209.14365962
  entropy T*S    EENTRO =        -0.00177449
  eigenvalues    EBANDS =     -1070.86139944
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78715329 eV

  energy without entropy =     -157.78537879  energy(sigma->0) =     -157.78626604


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.4076: real time      1.4160
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.2905: real time     14.3954
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.8959: real time      1.9081
    MIXING:  cpu time      0.2087: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     17.8067: real time     17.9340

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3830244E-04  (-0.3219444E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361656     -0.762661 electrons x Angstroem
 Tr[quadrupol]      -978.137272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198961 eV
 added-field ion interaction         12.811156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14718E-01    rms(broyden)= 0.14718E-01
  rms(prec ) = 0.18298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8309
  6.9719  6.9719  5.7055  5.2596  5.2596  5.1249  3.0290  2.2421  2.2421  2.7159
  2.7159  2.3283  2.3283  2.1734  1.9076  1.9076  1.6502  1.6502  1.6143  1.6143
  1.3475  1.3475  0.9013  0.9013  0.3783  0.3783  0.0593  0.0593  0.0094  1.0692
  1.0692  0.1883  0.2796  0.6102  0.6102  0.8246  0.7441  0.7441  0.6810  0.6810
  0.4163  0.6557  0.6557  0.5341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21861027
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.49552231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57660714
  PAW double counting   =      7192.64675463    -7209.18326717
  entropy T*S    EENTRO =        -0.00175699
  eigenvalues    EBANDS =     -1070.86866556
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78711499 eV

  energy without entropy =     -157.78535800  energy(sigma->0) =     -157.78623649


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.4107: real time      1.4185
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.7727: real time     17.9108
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8850: real time      1.8963
    MIXING:  cpu time      0.1948: real time      0.1965
    --------------------------------------------
      LOOP:  cpu time     21.2671: real time     21.4260

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1453112E-03  (-0.3080985E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361893     -0.762794 electrons x Angstroem
 Tr[quadrupol]      -977.879876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199030 eV
 added-field ion interaction         12.813383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13595E-01    rms(broyden)= 0.13595E-01
  rms(prec ) = 0.16987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9586
  7.4412  7.4412  6.4255  6.4255  5.0068  4.3032  3.1768  1.6098  1.6098  2.7064
  2.7064  1.9050  1.9050  2.3547  2.3547  2.1231  2.1231  1.6421  1.6421  1.5199
  1.5199  0.4509  0.4509  0.0484  0.0100  0.0221  0.9970  0.9970  0.1892  0.9259
  0.9259  0.8100  0.8100  0.6135  0.6135  0.3433  0.4497  0.4497  0.5821  0.7147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22076825
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.25500594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57567999
  PAW double counting   =      7192.77702229    -7209.31343790
  entropy T*S    EENTRO =        -0.00172107
  eigenvalues    EBANDS =     -1071.11069092
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78726030 eV

  energy without entropy =     -157.78553923  energy(sigma->0) =     -157.78639977


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.4066: real time      1.4140
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.6129: real time     17.7435
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8920: real time      1.9041
    MIXING:  cpu time      0.1860: real time      0.1872
    --------------------------------------------
      LOOP:  cpu time     21.1015: real time     21.2529

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5305003E-03  (-0.4506066E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361363     -0.762497 electrons x Angstroem
 Tr[quadrupol]      -977.913393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198876 eV
 added-field ion interaction         12.808398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15077E-01    rms(broyden)= 0.15077E-01
  rms(prec ) = 0.18834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9197
  7.4584  7.4584  6.1443  6.1443  5.4508  3.8064  3.1704  2.6996  2.6996  1.6442
  1.6442  2.3788  2.3788  1.9466  1.9466  2.0888  2.0888  1.6532  1.6532  1.5597
  1.5597  1.1781  1.1781  0.5518  0.5518  0.0619  0.8270  0.8270  0.8788  0.8788
  0.0093  0.0936  0.1366  0.1366  0.6137  0.6137  0.4533  0.4533  0.3863  0.7057
  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21593727
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.22898003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57530269
  PAW double counting   =      7192.65204603    -7209.18828121
  entropy T*S    EENTRO =        -0.00176951
  eigenvalues    EBANDS =     -1071.13217102
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78779080 eV

  energy without entropy =     -157.78602129  energy(sigma->0) =     -157.78690604


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.4076: real time      1.4163
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.2721: real time     15.3914
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8854: real time      1.8976
    MIXING:  cpu time      0.1975: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time     18.7665: real time     18.9078

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1148282E-03  (-0.2598523E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366183     -0.765197 electrons x Angstroem
 Tr[quadrupol]      -977.726714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200286 eV
 added-field ion interaction         12.853749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15110E-01    rms(broyden)= 0.15110E-01
  rms(prec ) = 0.18920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9366
  7.8946  7.8946  6.6249  5.9614  5.9614  3.2733  3.2733  2.8652  2.8652  1.6739
  1.6739  2.3262  2.3262  2.0938  2.0938  1.7268  1.7268  1.8277  1.8277  1.5640
  1.5640  1.2631  0.0500  0.6873  0.6873  0.0106  0.0746  0.1603  0.1603  1.0771
  0.9701  0.9701  0.7067  0.7067  0.4685  0.4685  0.4216  0.4216  0.8607  0.7335
  0.7335  0.6651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25987747
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.79022783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57428710
  PAW double counting   =      7192.77108251    -7209.30727422
  entropy T*S    EENTRO =        -0.00179920
  eigenvalues    EBANDS =     -1071.61397646
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78790563 eV

  energy without entropy =     -157.78610643  energy(sigma->0) =     -157.78700603


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.4271: real time      1.4353
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.7941: real time     17.9297
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.9012: real time      1.9138
    MIXING:  cpu time      0.1985: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time     21.3248: real time     21.4825

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.4456167E-04  (-0.2252304E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370603     -0.767672 electrons x Angstroem
 Tr[quadrupol]      -977.250681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201584 eV
 added-field ion interaction         12.895333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14432E-01    rms(broyden)= 0.14432E-01
  rms(prec ) = 0.18151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0454
 12.9701  6.9648  6.9648  5.7549  5.7549  3.1483  3.1483  3.0427  1.8480  1.8480
  2.0015  2.0015  2.5169  2.4047  2.4047  2.0855  2.0855  2.0805  2.0805  1.5782
  1.5782  1.5501  0.0595  0.0067  0.0449  0.4310  0.4310  1.0903  1.0903  0.2430
  0.2430  0.8570  0.8570  0.6752  0.6752  0.9514  0.8311  0.8311  0.4544  0.4544
  0.6468  0.6468  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.30016352
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.28937123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57351599
  PAW double counting   =      7192.87293948    -7209.40898078
  entropy T*S    EENTRO =        -0.00179773
  eigenvalues    EBANDS =     -1072.15445530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78786106 eV

  energy without entropy =     -157.78606334  energy(sigma->0) =     -157.78696220


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.4202: real time      1.4282
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.7818: real time     14.8940
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8860: real time      1.8983
    MIXING:  cpu time      0.2113: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time     18.3033: real time     18.4377

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.5489056E-04  (-0.2570202E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369559     -0.767087 electrons x Angstroem
 Tr[quadrupol]      -977.362781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201277 eV
 added-field ion interaction         12.885505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14382E-01    rms(broyden)= 0.14382E-01
  rms(prec ) = 0.18096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0749
 13.3584  7.1059  7.1059  6.0414  6.0414  3.5838  3.5838  2.9685  2.9685  2.3674
  2.3674  1.7511  1.7511  2.3396  2.3396  2.2264  2.1222  2.1222  1.6506  1.6506
  1.6726  1.3748  1.3748  0.0593  0.3774  0.3774  0.0055  0.0434  1.0182  1.0182
  0.7709  0.7709  0.2668  0.2668  0.8371  0.8371  0.5637  0.5637  0.8178  0.4468
  0.5466  0.5466  0.6462  0.6462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29064301
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.39189648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57340994
  PAW double counting   =      7192.91191587    -7209.44806311
  entropy T*S    EENTRO =        -0.00178796
  eigenvalues    EBANDS =     -1072.04226222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78791596 eV

  energy without entropy =     -157.78612799  energy(sigma->0) =     -157.78702198


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.4130: real time      1.4219
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.1243: real time     16.2561
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8927: real time      1.9068
    MIXING:  cpu time      0.1912: real time      0.1945
    --------------------------------------------
      LOOP:  cpu time     19.6252: real time     19.7831

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.9037099E-05  (-0.7178567E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.368919     -0.766729 electrons x Angstroem
 Tr[quadrupol]      -977.421366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201089 eV
 added-field ion interaction         12.879492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14506E-01    rms(broyden)= 0.14506E-01
  rms(prec ) = 0.18240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1643
 15.7276  6.9498  5.7771  5.7771  5.0763  4.2453  3.4709  3.4709  3.1792  2.5540
  2.5540  2.3330  1.4443  1.4443  1.9845  1.9845  1.9192  1.8151  0.1109  1.4529
  1.4529  0.7936  0.7936  0.0164  0.0164  0.5298  0.5298  0.3168  0.3168  1.0749
  1.0749  1.0020  0.4778  0.6208  0.6208  0.8328  0.7141  0.7141  0.7023  0.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.28481748
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.46656711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57354269
  PAW double counting   =      7192.87072374    -7209.40685934
  entropy T*S    EENTRO =        -0.00178947
  eigenvalues    EBANDS =     -1071.96191798
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78792499 eV

  energy without entropy =     -157.78613552  energy(sigma->0) =     -157.78703026


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.3780: real time      1.3922
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     18.9585: real time     19.1009
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8826: real time      1.8943
    MIXING:  cpu time      0.1864: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time     22.4103: real time     22.5796

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1646706E-03  (-0.2297288E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225220 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363466     -0.763675 electrons x Angstroem
 Tr[quadrupol]      -978.051740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199491 eV
 added-field ion interaction         12.828187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13792E-01    rms(broyden)= 0.13792E-01
  rms(prec ) = 0.17437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2443
 18.8257  6.9267  6.9267  5.2746  3.9599  3.9599  3.9210  3.9210  3.2995  2.5476
  2.5476  2.4535  1.0294  1.0294  2.2431  1.3565  1.3565  2.0760  1.6865  1.6865
  1.7334  1.4755  0.0393  0.0393  0.0176  1.1025  1.1025  1.0928  1.0928  0.5061
  0.5061  0.6634  0.6634  0.3211  0.4848  0.8190  0.7092  0.7092  0.6858  0.6858
  0.5387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23511179
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.31925627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57398957
  PAW double counting   =      7193.12869476    -7209.66570820
  entropy T*S    EENTRO =        -0.00173668
  eigenvalues    EBANDS =     -1071.05898029
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78776032 eV

  energy without entropy =     -157.78602365  energy(sigma->0) =     -157.78689198


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.3789: real time      1.3863
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     17.2885: real time     17.4180
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8905: real time      1.9033
    MIXING:  cpu time      0.1908: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time     20.7528: real time     20.9036

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1003069E-05  (-0.1279210E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363147     -0.763496 electrons x Angstroem
 Tr[quadrupol]      -978.116796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199397 eV
 added-field ion interaction         12.825181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13930E-01    rms(broyden)= 0.13930E-01
  rms(prec ) = 0.17616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2085
 19.1944  6.9699  6.9699  5.2865  4.0083  4.0083  3.7661  3.7661  3.3072  2.5111
  2.5111  2.4968  1.1862  1.1862  2.2643  2.1209  1.3564  1.3564  1.6521  1.6521
  1.7374  1.4837  1.1352  1.1352  0.0307  0.0307  0.0094  1.0551  1.0551  0.4976
  0.4976  0.6660  0.6660  0.2017  0.3327  0.8500  0.7053  0.7053  0.6801  0.6801
  0.4850  0.5461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23219914
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.41408799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57417378
  PAW double counting   =      7193.11748678    -7209.65456640
  entropy T*S    EENTRO =        -0.00174178
  eigenvalues    EBANDS =     -1070.96134985
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78776133 eV

  energy without entropy =     -157.78601954  energy(sigma->0) =     -157.78689043


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.3806: real time      1.3883
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.1387: real time     14.2540
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8864: real time      1.8983
    MIXING:  cpu time      0.2033: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time     17.6129: real time     17.7491

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.5127449E-04  (-0.4526071E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363524     -0.763708 electrons x Angstroem
 Tr[quadrupol]      -978.073783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199508 eV
 added-field ion interaction         12.828730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14028E-01    rms(broyden)= 0.14028E-01
  rms(prec ) = 0.17745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2545
 19.6493  7.5881  6.3107  6.3107  4.7281  4.0030  4.0030  3.1225  2.6635  2.6635
  1.5797  1.5797  2.5147  2.5147  1.8682  1.8682  2.3303  2.0450  1.7599  1.3163
  1.3163  1.5293  1.1200  1.1200  0.0359  0.0359  0.0216  1.2071  1.0392  1.0392
  0.6695  0.6695  0.5511  0.5511  0.3047  0.3885  0.4388  0.7242  0.7242  0.8533
  0.8533  0.7513  0.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23563758
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.34725398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57402511
  PAW double counting   =      7193.16434739    -7209.70136325
  entropy T*S    EENTRO =        -0.00174776
  eigenvalues    EBANDS =     -1071.03158269
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78781260 eV

  energy without entropy =     -157.78606484  energy(sigma->0) =     -157.78693872


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.3760: real time      1.3838
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.4582: real time     13.5601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8880: real time      1.8995
    MIXING:  cpu time      0.2054: real time      0.2068
    --------------------------------------------
      LOOP:  cpu time     16.9316: real time     17.0543

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1130657E-03  (-0.1122921E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363150     -0.763498 electrons x Angstroem
 Tr[quadrupol]      -978.108485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199398 eV
 added-field ion interaction         12.825207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13881E-01    rms(broyden)= 0.13881E-01
  rms(prec ) = 0.17543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
 19.8499  7.1613  6.8902  6.8902  4.8305  3.7642  3.7642  3.0912  2.7497  2.7497
  1.5110  1.5110  2.5393  2.5393  2.3474  1.8395  1.8395  1.9852  1.7287  1.7287
  1.3346  1.3346  1.3881  1.3881  0.0255  0.0255  0.0385  1.1117  1.1117  1.1591
  0.3007  0.3007  0.6678  0.6678  0.5321  0.5321  0.4442  0.9101  0.7862  0.7862
  0.6615  0.6615  0.7339  0.5945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23222435
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.42589615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57444946
  PAW double counting   =      7193.06741832    -7209.60439093
  entropy T*S    EENTRO =        -0.00173965
  eigenvalues    EBANDS =     -1070.94988993
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78769953 eV

  energy without entropy =     -157.78595989  energy(sigma->0) =     -157.78682971


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.3754: real time      1.3828
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.9314: real time     15.0494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8824: real time      1.8935
    MIXING:  cpu time      0.1961: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time     18.3894: real time     18.5270

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.5177142E-05  (-0.3070972E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363972     -0.763958 electrons x Angstroem
 Tr[quadrupol]      -978.217539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199639 eV
 added-field ion interaction         12.832942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13920E-01    rms(broyden)= 0.13920E-01
  rms(prec ) = 0.17584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2508
 15.0322  8.0999  7.5355  7.5355  4.5277  3.1318  3.1318  2.9496  2.9496  2.9545
  2.9545  2.3436  2.2797  2.2797  0.7914  0.7914  1.8834  1.8834  1.6076  1.6076
  1.5931  0.0306  0.0306  0.0497  1.0760  1.0760  1.1496  0.9800  0.9800  0.3791
  0.3791  0.5269  0.5269  0.6728  0.6728  0.9557  0.7211  0.7211  0.6212  0.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23971872
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.40427216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57446541
  PAW double counting   =      7192.97441396    -7209.51159258
  entropy T*S    EENTRO =        -0.00174359
  eigenvalues    EBANDS =     -1070.97881947
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78770471 eV

  energy without entropy =     -157.78596112  energy(sigma->0) =     -157.78683292


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.3713: real time      1.3791
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.7723: real time     16.9060
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8867: real time      1.9017
    MIXING:  cpu time      0.1864: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time     20.2208: real time     20.3791

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.4063171E-03  (-0.1695397E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359016     -0.761183 electrons x Angstroem
 Tr[quadrupol]      -978.365135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198191 eV
 added-field ion interaction         12.786317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13212E-01    rms(broyden)= 0.13212E-01
  rms(prec ) = 0.16693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3085
 18.8470  8.1445  7.2939  7.2939  4.5288  3.1365  3.1365  3.0110  3.0110  2.9228
  2.9228  2.4244  2.1094  2.1094  1.9921  1.9921  0.8516  0.8516  1.6444  1.6444
  1.6287  1.3542  0.0056  0.0727  0.0727  1.0199  1.0199  1.1095  0.3115  0.3115
  0.9216  0.9216  0.6675  0.6675  0.9455  0.5017  0.5017  0.7408  0.7408  0.6338
  0.6338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19454183
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.98552125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57582132
  PAW double counting   =      7193.02555117    -7209.56262860
  entropy T*S    EENTRO =        -0.00170876
  eigenvalues    EBANDS =     -1070.35347909
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78729839 eV

  energy without entropy =     -157.78558963  energy(sigma->0) =     -157.78644401


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.3710: real time      1.3791
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.7871: real time     16.9150
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8890: real time      1.9002
    MIXING:  cpu time      0.1959: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time     20.2472: real time     20.3954

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.4492763E-05  (-0.6289455E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358588     -0.760943 electrons x Angstroem
 Tr[quadrupol]      -978.391918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198066 eV
 added-field ion interaction         12.782290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13315E-01    rms(broyden)= 0.13315E-01
  rms(prec ) = 0.16817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2829
 18.9841  8.1449  7.4076  7.4076  4.7170  3.1841  3.1841  3.0990  3.0990  3.1947
  2.7127  2.4461  2.1103  2.1103  1.9391  1.9391  0.7595  0.7595  1.7549  1.5393
  1.5393  1.1226  1.1226  1.2651  1.2651  0.1626  0.1626  0.0054  0.0373  0.9842
  0.9842  0.3296  0.3296  0.8994  0.6786  0.6786  0.6933  0.6933  0.5254  0.5254
  0.7154  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19063977
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.04409875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57598007
  PAW double counting   =      7193.00833616    -7209.54539865
  entropy T*S    EENTRO =        -0.00170979
  eigenvalues    EBANDS =     -1070.29116770
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78729390 eV

  energy without entropy =     -157.78558411  energy(sigma->0) =     -157.78643900


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.3702: real time      1.3777
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     14.7865: real time     14.9103
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8882: real time      1.9009
    MIXING:  cpu time      0.1970: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time     18.2470: real time     18.3920

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.7826211E-05  (-0.1221047E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358554     -0.760924 electrons x Angstroem
 Tr[quadrupol]      -978.415920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198056 eV
 added-field ion interaction         12.781969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13208E-01    rms(broyden)= 0.13208E-01
  rms(prec ) = 0.16687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3600
 21.9904  8.2528  7.2871  7.2871  4.7956  3.5247  3.5247  3.2014  2.3570  2.3570
  2.7292  2.7292  2.5931  2.4733  2.3005  1.4906  1.4906  0.6557  0.6557  1.7133
  1.5614  1.5614  1.5765  1.5765  0.0076  0.0833  0.0833  0.3347  0.3347  1.0894
  1.0894  0.7005  0.7005  0.8491  0.8491  0.9189  0.9189  0.5196  0.5196  0.6735
  0.6735  0.8131  0.6390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19032877
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.03396905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57581485
  PAW double counting   =      7193.02789429    -7209.56500815
  entropy T*S    EENTRO =        -0.00170715
  eigenvalues    EBANDS =     -1070.30076463
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78728607 eV

  energy without entropy =     -157.78557893  energy(sigma->0) =     -157.78643250


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.3763: real time      1.3841
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.0979: real time     16.2305
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8836: real time      1.8982
    MIXING:  cpu time      0.2147: real time      0.2180
    --------------------------------------------
      LOOP:  cpu time     19.5766: real time     19.7349

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1446853E-03  (-0.8047590E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360162     -0.761824 electrons x Angstroem
 Tr[quadrupol]      -978.288278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198525 eV
 added-field ion interaction         12.797094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13227E-01    rms(broyden)= 0.13227E-01
  rms(prec ) = 0.16753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4277
 24.6168  8.3101  7.3740  7.3740  5.0732  3.7029  3.7029  2.8062  2.8062  3.2424
  2.8045  2.8045  2.5597  2.4023  2.3384  1.8924  1.8924  1.9480  1.5107  1.5107
  0.5541  0.5541  0.0560  0.0560  0.0268  1.2693  1.2693  1.2101  1.2101  1.0521
  0.8717  0.8717  0.2936  0.7133  0.7133  0.3875  0.7016  0.7016  0.5212  0.5212
  0.6174  0.6174  0.6425  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20498414
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.78359811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57455050
  PAW double counting   =      7193.28549588    -7209.82279900
  entropy T*S    EENTRO =        -0.00171246
  eigenvalues    EBANDS =     -1070.56447672
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78743076 eV

  energy without entropy =     -157.78571830  energy(sigma->0) =     -157.78657453


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.3728: real time      1.3837
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.9671: real time     15.0775
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8931: real time      1.9049
    MIXING:  cpu time      0.1910: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time     18.4280: real time     18.5622

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1440749E-04  (-0.4228154E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360429     -0.761974 electrons x Angstroem
 Tr[quadrupol]      -978.297315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198603 eV
 added-field ion interaction         12.799608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13313E-01    rms(broyden)= 0.13313E-01
  rms(prec ) = 0.16860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3511
 25.0210  7.6467  6.5327  4.0684  4.0684  4.2146  3.6025  2.8180  2.5050  2.5050
  2.5161  2.5161  2.2396  2.2396  1.9738  1.5398  1.5398  0.9210  0.9210  1.1548
  1.1548  0.1496  0.1496  0.0049  1.3428  0.5386  0.5386  1.1291  1.0398  0.9624
  0.9624  0.7645  0.7645  0.3512  0.4694  0.4694  0.7451  0.7451  0.6081  0.6081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20742082
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.76743623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57460232
  PAW double counting   =      7193.24929828    -7209.78655838
  entropy T*S    EENTRO =        -0.00171560
  eigenvalues    EBANDS =     -1070.58318136
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78744517 eV

  energy without entropy =     -157.78572957  energy(sigma->0) =     -157.78658737


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.3905: real time      1.3979
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     17.9456: real time     18.0794
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.8811: real time      1.8922
    MIXING:  cpu time      0.1876: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time     21.4092: real time     21.5626

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.8333666E-03  (-0.6160152E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3232636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357063     -0.760089 electrons x Angstroem
 Tr[quadrupol]      -978.439005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197621 eV
 added-field ion interaction         12.767944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10872E-01    rms(broyden)= 0.10872E-01
  rms(prec ) = 0.13685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3603
 25.0274  7.9094  6.8541  4.7373  3.8199  3.8199  3.6159  3.0575  2.6923  2.6923
  2.5136  2.4302  2.4302  2.2049  0.3178  0.3178  2.0173  1.8879  1.5510  1.5510
  1.2465  1.2465  0.0005  0.1209  1.2956  1.1549  1.1549  0.8514  0.8514  0.3121
  0.3121  0.5278  0.5278  0.8567  0.8567  0.6590  0.6590  0.7405  0.7405  0.5584
  0.6516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17673837
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.96925807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57611360
  PAW double counting   =      7193.13631934    -7209.67288005
  entropy T*S    EENTRO =        -0.00170294
  eigenvalues    EBANDS =     -1070.35206705
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78661180 eV

  energy without entropy =     -157.78490887  energy(sigma->0) =     -157.78576033


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.3879: real time      1.3960
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.2863: real time     17.4165
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8891: real time      1.9021
    MIXING:  cpu time      0.1941: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time     20.7615: real time     20.9139

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3474745E-04  (-0.5760547E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3232250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356997     -0.760051 electrons x Angstroem
 Tr[quadrupol]      -978.388551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197602 eV
 added-field ion interaction         12.767315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11113E-01    rms(broyden)= 0.11113E-01
  rms(prec ) = 0.13986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3393
 24.8582  7.9843  7.2025  4.7443  4.0730  4.0730  3.5356  3.5356  2.8059  2.8059
  2.5303  2.2113  2.2113  2.1767  0.4496  0.4496  1.9946  1.9019  1.5809  1.5809
  1.2462  1.2462  0.0748  0.0069  0.0423  0.9110  0.9110  1.2584  1.2584  1.1503
  0.3253  0.3253  0.5699  0.5699  0.8304  0.8304  0.6777  0.6777  0.7066  0.7066
  0.5586  0.6613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17612806
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.99774464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57626833
  PAW double counting   =      7193.07694567    -7209.61350486
  entropy T*S    EENTRO =        -0.00170225
  eigenvalues    EBANDS =     -1070.32316185
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78664655 eV

  energy without entropy =     -157.78494429  energy(sigma->0) =     -157.78579542


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.3878: real time      1.3958
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.7715: real time     13.8870
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8807: real time      1.8961
    MIXING:  cpu time      0.1995: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time     17.2435: real time     17.3850

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6115748E-04  (-0.6785557E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3233369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357395     -0.760275 electrons x Angstroem
 Tr[quadrupol]      -978.363657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197718 eV
 added-field ion interaction         12.771064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10616E-01    rms(broyden)= 0.10616E-01
  rms(prec ) = 0.13357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3884
 25.2285  7.9580  7.9580  4.8457  4.2435  4.2435  3.5528  3.5528  2.7820  2.7820
  1.1041  1.1041  2.5295  2.1975  2.1975  1.9316  1.9316  1.3850  1.3850  1.7162
  1.7162  1.8811  1.8114  0.0856  0.0083  0.0377  1.1433  1.1433  1.1462  0.8601
  0.8601  0.6024  0.6024  0.3584  0.3584  0.7016  0.7016  0.8305  0.8305  0.7173
  0.5642  0.5642  0.5486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17976108
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.95231737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57636183
  PAW double counting   =      7193.05884208    -7209.59541025
  entropy T*S    EENTRO =        -0.00170417
  eigenvalues    EBANDS =     -1070.37224359
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78658539 eV

  energy without entropy =     -157.78488122  energy(sigma->0) =     -157.78573331


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.3813: real time      1.3917
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.7509: real time     15.8955
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8899: real time      1.9021
    MIXING:  cpu time      0.2030: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     19.2291: real time     19.3974

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1049599E-03  (-0.2806196E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3231779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.357622     -0.760402 electrons x Angstroem
 Tr[quadrupol]      -978.549911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197784 eV
 added-field ion interaction         12.773202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11256E-01    rms(broyden)= 0.11256E-01
  rms(prec ) = 0.14151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4454
 27.6141  8.9587  7.5925  5.4977  3.6777  3.6777  3.6753  3.6753  3.0262  3.0262
  2.5896  1.5742  1.5742  2.2488  2.0271  2.0271  2.0212  2.0212  1.8885  1.6839
  1.6839  1.2461  1.2461  1.2497  1.2497  0.0005  0.1453  0.1453  0.3473  0.3473
  1.1403  0.3814  0.3814  0.7995  0.7995  0.8610  0.8610  0.7034  0.7034  0.6752
  0.6752  0.5991  0.5991  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18183317
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.93533774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57587945
  PAW double counting   =      7193.07265140    -7209.60917099
  entropy T*S    EENTRO =        -0.00170179
  eigenvalues    EBANDS =     -1070.39096886
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78669035 eV

  energy without entropy =     -157.78498856  energy(sigma->0) =     -157.78583946


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.3801: real time      1.3874
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.4440: real time     17.5750
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8919: real time      1.9034
    MIXING:  cpu time      0.2898: real time      0.2912
    --------------------------------------------
      LOOP:  cpu time     21.0097: real time     21.1609

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2191196E-03  (-0.9240888E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356772     -0.759926 electrons x Angstroem
 Tr[quadrupol]      -978.278419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197537 eV
 added-field ion interaction         12.765206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12326E-01    rms(broyden)= 0.12326E-01
  rms(prec ) = 0.15490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1275
 17.1132  6.6032  6.0236  3.8420  3.8420  3.9883  3.2813  2.2676  2.2676  2.6115
  2.6115  2.3932  2.3932  2.0308  2.0308  2.0607  2.0607  1.4738  1.4738  1.1592
  1.1592  1.2815  1.2815  0.0195  0.0828  0.0828  1.1449  0.7165  0.7165  0.8662
  0.8662  0.3834  0.3834  0.9638  0.7658  0.7140  0.7140  0.4253  0.4594  0.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.17408454
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.09686688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57685087
  PAW double counting   =      7192.94902127    -7209.48577921
  entropy T*S    EENTRO =        -0.00169900
  eigenvalues    EBANDS =     -1070.22264604
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78690947 eV

  energy without entropy =     -157.78521047  energy(sigma->0) =     -157.78605997


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.3837: real time      1.7886
    SETDIJ:  cpu time      0.0269: real time      0.0271
     EDDAV:  cpu time     16.2808: real time     16.4077
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8943: real time      1.9080
    MIXING:  cpu time      0.1846: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time     19.7708: real time     20.3179

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3369879E-03  (-0.1683964E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3226556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360445     -0.761983 electrons x Angstroem
 Tr[quadrupol]      -978.277506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198607 eV
 added-field ion interaction         12.799759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13440E-01    rms(broyden)= 0.13440E-01
  rms(prec ) = 0.16903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1567
 19.1986  6.9678  5.9154  3.9831  3.6393  3.6393  3.1168  2.2595  2.2595  2.7086
  2.7086  2.4193  2.4193  2.1698  2.1698  2.2187  0.4402  1.6194  1.6194  1.2156
  1.2156  1.3218  1.3218  1.4819  0.0166  0.0166  0.0892  1.3250  0.7343  0.7343
  0.8368  0.8368  0.4289  0.4289  0.4706  0.4706  0.9655  0.7187  0.7187  0.8523
  0.7525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20756731
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.67739942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57584992
  PAW double counting   =      7193.05420780    -7209.59070899
  entropy T*S    EENTRO =        -0.00171456
  eigenvalues    EBANDS =     -1070.67517351
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78724646 eV

  energy without entropy =     -157.78553190  energy(sigma->0) =     -157.78638918


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.3929: real time      1.4012
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.5995: real time     18.7657
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8843: real time      1.8954
    MIXING:  cpu time      0.1935: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time     22.0743: real time     22.2609

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3461780E-03  (-0.3482601E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3230415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359985     -0.761725 electrons x Angstroem
 Tr[quadrupol]      -978.208215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198473 eV
 added-field ion interaction         12.795430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11726E-01    rms(broyden)= 0.11726E-01
  rms(prec ) = 0.14725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1977
 19.2083  8.9013  6.4446  4.1313  3.3259  3.3259  2.9054  2.9054  2.0597  2.0597
  2.6517  2.3514  2.3514  2.2485  2.2485  2.2511  2.1255  2.1255  1.4672  1.4672
  0.1472  1.1380  1.1380  1.5260  1.4190  0.0837  0.0837  0.0675  0.8899  0.8899
  0.7296  0.7296  1.0295  1.0295  0.3933  0.3933  0.4434  0.7224  0.7224  0.8320
  0.7525  0.5890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20337242
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.60193952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57591362
  PAW double counting   =      7193.05987058    -7209.59629663
  entropy T*S    EENTRO =        -0.00170292
  eigenvalues    EBANDS =     -1070.74624282
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78690028 eV

  energy without entropy =     -157.78519736  energy(sigma->0) =     -157.78604882


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.3908: real time      1.3986
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     13.9774: real time     14.0816
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8906: real time      1.9019
    MIXING:  cpu time      0.2027: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     17.4656: real time     17.5903

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.3666373E-04  (-0.1551370E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360324     -0.761915 electrons x Angstroem
 Tr[quadrupol]      -978.236470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198572 eV
 added-field ion interaction         12.798620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11995E-01    rms(broyden)= 0.11995E-01
  rms(prec ) = 0.15060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1999
 19.3860 10.3893  6.3549  4.0261  3.5314  3.5314  2.0463  2.0463  2.3649  2.3649
  2.7414  2.7414  2.5939  2.5939  2.0857  2.0857  1.9996  1.9996  1.7485  1.4655
  1.4655  1.1595  1.1595  1.5395  0.0561  0.3338  0.3338  0.0500  0.1073  0.7297
  0.7297  0.9175  0.9175  0.3921  0.3921  0.5508  0.5508  1.0204  0.9739  0.9247
  0.7115  0.7115  0.7707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20646298
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.58911565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57593722
  PAW double counting   =      7193.03043967    -7209.56685820
  entropy T*S    EENTRO =        -0.00170310
  eigenvalues    EBANDS =     -1070.76222486
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78693694 eV

  energy without entropy =     -157.78523384  energy(sigma->0) =     -157.78608539


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.3905: real time      1.4002
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.1211: real time     16.2660
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8903: real time      1.9013
    MIXING:  cpu time      0.2112: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time     19.6171: real time     19.7840

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.7328779E-05  (-0.1514942E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3229745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360401     -0.761958 electrons x Angstroem
 Tr[quadrupol]      -978.224814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198594 eV
 added-field ion interaction         12.799341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12007E-01    rms(broyden)= 0.12007E-01
  rms(prec ) = 0.15076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2072
 20.4143 10.7874  6.3471  4.1557  3.2460  3.2460  2.9886  2.9886  2.4333  2.4333
  2.6642  2.5525  1.9611  1.9611  2.2106  2.2106  2.1070  1.7111  1.7111  0.2340
  1.4591  1.4591  1.2027  1.2027  1.5183  0.0521  0.0798  0.0798  1.1968  0.7738
  0.7738  0.9012  0.9012  0.6228  0.6228  1.0194  0.4027  0.4027  0.4715  0.8100
  0.8100  0.5758  0.7083  0.7083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20716216
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.57761109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57591007
  PAW double counting   =      7193.02783527    -7209.56426009
  entropy T*S    EENTRO =        -0.00170326
  eigenvalues    EBANDS =     -1070.77440234
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78694427 eV

  energy without entropy =     -157.78524102  energy(sigma->0) =     -157.78609264


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.3954: real time      1.4035
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     13.4493: real time     13.5478
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8916: real time      1.9033
    MIXING:  cpu time      0.1894: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time     16.9296: real time     17.0489

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4932642E-04  (-0.2988004E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3230215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360672     -0.762110 electrons x Angstroem
 Tr[quadrupol]      -978.189343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198674 eV
 added-field ion interaction         12.801893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11804E-01    rms(broyden)= 0.11804E-01
  rms(prec ) = 0.14817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0651
 12.9441  9.9959  5.0700  4.5814  3.1206  2.8306  2.8306  2.7775  2.7775  2.5970
  2.4310  2.2430  2.2430  2.0279  2.0279  1.9608  1.7459  1.4610  1.4610  1.4247
  1.1394  1.1394  1.1883  1.1883  0.0063  1.1301  0.1176  0.6860  0.6860  0.7421
  0.7421  0.5160  0.5160  0.2726  0.3503  0.4505  0.7820  0.7820  0.7480  0.8687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20963424
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.53914838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57587037
  PAW double counting   =      7193.00492730    -7209.54139365
  entropy T*S    EENTRO =        -0.00170442
  eigenvalues    EBANDS =     -1070.81520541
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78689495 eV

  energy without entropy =     -157.78519053  energy(sigma->0) =     -157.78604274


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.3952: real time      1.4031
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.4415: real time     17.5716
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8831: real time      1.8946
    MIXING:  cpu time      0.1911: real time      0.1922
    --------------------------------------------
      LOOP:  cpu time     20.9148: real time     21.0655

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.7731293E-03  (-0.2119596E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3244323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.329763     -0.744798 electrons x Angstroem
 Tr[quadrupol]      -978.248330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189750 eV
 added-field ion interaction         12.511087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61454E-02    rms(broyden)= 0.61453E-02
  rms(prec ) = 0.76961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1006
 14.9977 10.0867  5.8470  4.3699  3.8705  2.7452  2.7452  2.7111  2.7111  2.6471
  2.4543  2.2168  2.2168  2.0429  2.0429  1.9692  1.5610  1.5610  1.4217  1.4217
  0.0252  1.1854  1.1854  0.0829  1.0822  1.0822  0.7126  0.7126  0.8077  0.8077
  0.3487  0.3487  0.2708  0.3676  0.4422  1.1164  0.9539  0.7403  0.7403  0.6953
  0.7788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.92775266
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43823.20792360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57997564
  PAW double counting   =      7194.05221096    -7210.58876843
  entropy T*S    EENTRO =        -0.00166964
  eigenvalues    EBANDS =     -1067.86782441
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78612182 eV

  energy without entropy =     -157.78445217  energy(sigma->0) =     -157.78528700


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.3985: real time      1.4063
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.4419: real time     16.5739
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8949: real time      1.9072
    MIXING:  cpu time      0.1949: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time     19.9341: real time     20.0873

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2559327E-03  (-0.4411339E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3239643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.333119     -0.746678 electrons x Angstroem
 Tr[quadrupol]      -978.348492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190709 eV
 added-field ion interaction         12.542664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79660E-02    rms(broyden)= 0.79660E-02
  rms(prec ) = 0.10028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0604
 12.0812 11.2829  5.5742  4.3476  3.8884  3.2487  3.2487  2.8612  2.6862  2.6862
  2.4384  2.2440  2.2440  2.0304  2.0304  1.6465  1.6465  1.7218  1.5929  0.0258
  1.1970  1.1970  1.2684  1.2684  0.9664  0.9664  1.0748  1.0748  0.1149  0.1576
  0.3087  0.4310  0.4310  0.6887  0.6887  0.4501  0.7395  0.7395  0.9465  0.7746
  0.7746  0.7507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.95837024
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43822.93564655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57938397
  PAW double counting   =      7193.95443264    -7210.49090890
  entropy T*S    EENTRO =        -0.00169290
  eigenvalues    EBANDS =     -1068.17044124
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78637775 eV

  energy without entropy =     -157.78468485  energy(sigma->0) =     -157.78553130


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.4128: real time      1.4210
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.5903: real time     17.7340
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8836: real time      1.8946
    MIXING:  cpu time      0.1981: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time     21.0888: real time     21.2536

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1432162E-02  (-0.3403549E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.346226     -0.754019 electrons x Angstroem
 Tr[quadrupol]      -977.728813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194478 eV
 added-field ion interaction         12.665980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14116E-01    rms(broyden)= 0.14116E-01
  rms(prec ) = 0.17853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0803
 11.8691 10.8287  5.9271  5.9271  4.3927  3.0493  3.0493  2.6697  2.6697  2.7720
  2.3876  2.3876  2.4034  1.6826  1.6826  2.0342  2.0342  1.3745  1.3745  1.5677
  1.5677  0.0296  1.1099  1.1099  1.2642  1.2642  1.1392  1.1392  0.1273  0.1273
  0.8152  0.8152  0.6850  0.6850  0.3046  0.4240  0.4240  0.4409  0.7568  0.7568
  0.8209  0.8209  0.7419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07791743
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.63032719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57595571
  PAW double counting   =      7193.73955914    -7210.27650979
  entropy T*S    EENTRO =        -0.00170391
  eigenvalues    EBANDS =     -1069.59282630
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78780991 eV

  energy without entropy =     -157.78610600  energy(sigma->0) =     -157.78695796


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.4090: real time      1.4165
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.6208: real time     17.7536
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8871: real time      1.8987
    MIXING:  cpu time      0.2077: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time     21.1286: real time     21.2816

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1423834E-03  (-0.1704231E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344014     -0.752780 electrons x Angstroem
 Tr[quadrupol]      -977.641994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193839 eV
 added-field ion interaction         12.645167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14665E-01    rms(broyden)= 0.14665E-01
  rms(prec ) = 0.18548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0727
 13.1333 10.2835  5.9090  5.9090  4.3182  2.7532  2.7532  2.9415  2.9415  2.8967
  1.7793  1.7793  2.4091  2.3340  2.3340  2.0068  2.0068  1.8080  1.8080  1.1967
  1.1967  0.0070  1.3235  1.3235  1.2080  1.2080  1.0850  1.0850  0.8534  0.8534
  0.1134  0.2451  0.2451  0.7193  0.7193  0.4696  0.4696  0.4085  0.4820  0.6610
  0.8076  0.8076  0.8041  0.8041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.05774355
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.81466153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57630781
  PAW double counting   =      7193.67405593    -7210.21108330
  entropy T*S    EENTRO =        -0.00172311
  eigenvalues    EBANDS =     -1069.38871663
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78795230 eV

  energy without entropy =     -157.78622919  energy(sigma->0) =     -157.78709074


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.4127: real time      1.4206
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.9551: real time     16.0834
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      1.8872: real time      1.8989
    MIXING:  cpu time      0.1943: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time     19.4531: real time     19.6027

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2344069E-04  (-0.6688584E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224396 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.343915     -0.752725 electrons x Angstroem
 Tr[quadrupol]      -977.645835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193811 eV
 added-field ion interaction         12.644240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14747E-01    rms(broyden)= 0.14747E-01
  rms(prec ) = 0.18651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0806
 12.8169 12.8169  5.3632  3.9923  3.5183  2.8304  2.8304  2.4848  2.4848  2.2102
  2.2102  2.3344  2.3344  1.9572  1.7648  1.7648  1.7040  1.4875  1.4875  1.1320
  1.1320  0.0112  1.3202  1.1775  1.1775  0.8422  0.8422  0.1351  0.2160  0.2160
  0.9308  0.9308  0.4599  0.4599  0.4265  0.7134  0.7134  0.6058  0.6058  0.7826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.05684472
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.83024533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57633440
  PAW double counting   =      7193.66667542    -7210.20371280
  entropy T*S    EENTRO =        -0.00172735
  eigenvalues    EBANDS =     -1069.37226980
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78797574 eV

  energy without entropy =     -157.78624839  energy(sigma->0) =     -157.78711206


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.3964: real time      1.4042
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     16.4435: real time     16.5792
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8882: real time      1.9003
    MIXING:  cpu time      0.1817: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time     19.9138: real time     20.0709

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.6582843E-03  (-0.3532190E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3230967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347275     -0.754606 electrons x Angstroem
 Tr[quadrupol]      -977.722291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194781 eV
 added-field ion interaction         12.675845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11778E-01    rms(broyden)= 0.11778E-01
  rms(prec ) = 0.14917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9840
 11.1874 11.1874  5.3272  4.0678  3.5103  2.8018  2.8018  2.7726  2.5083  2.0868
  2.0868  2.2959  2.2959  0.4154  1.7528  1.7528  1.8542  1.6452  1.6452  1.4481
  1.4481  0.0240  1.4175  1.0244  1.0244  0.8430  0.8430  0.1260  0.6284  0.6284
  1.0403  1.0403  0.3402  0.7338  0.7338  0.9812  0.4268  0.5587  0.5587  0.7390
  0.7390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.08747958
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.47277298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57541524
  PAW double counting   =      7193.46594704    -7210.00277537
  entropy T*S    EENTRO =        -0.00168850
  eigenvalues    EBANDS =     -1069.75904746
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78731745 eV

  energy without entropy =     -157.78562896  energy(sigma->0) =     -157.78647320


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.3786: real time      1.3867
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.0979: real time     17.2310
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8886: real time      1.9009
    MIXING:  cpu time      0.1988: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time     20.5677: real time     20.7224

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1422365E-02  (-0.1615316E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3258200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358289     -0.760776 electrons x Angstroem
 Tr[quadrupol]      -978.582652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197979 eV
 added-field ion interaction         12.779478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21055E-02    rms(broyden)= 0.21043E-02
  rms(prec ) = 0.25098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0208
 11.8875 11.8875  5.2972  4.0988  3.5102  2.9631  2.9631  2.8307  2.4052  2.4052
  2.4952  2.2867  2.2867  1.7392  1.7392  1.8313  1.8313  1.5329  1.5329  1.5647
  1.5647  0.8965  0.8965  1.0160  1.0160  0.0044  1.1242  1.0404  1.0404  0.0877
  0.1361  0.8676  0.8676  0.2545  0.6977  0.6977  0.5130  0.5130  0.4158  0.7965
  0.6699  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18791519
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.38265078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57424131
  PAW double counting   =      7193.14416965    -7209.68037947
  entropy T*S    EENTRO =        -0.00151229
  eigenvalues    EBANDS =     -1070.94780369
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78589509 eV

  energy without entropy =     -157.78438279  energy(sigma->0) =     -157.78513894


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.3783: real time      1.3947
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.7783: real time     17.9424
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8922: real time      1.9033
    MIXING:  cpu time      0.1979: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time     21.2506: real time     21.4435

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1061048E-03  (-0.6097227E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3254983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360005     -0.761737 electrons x Angstroem
 Tr[quadrupol]      -978.616249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198479 eV
 added-field ion interaction         12.795621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18243E-02    rms(broyden)= 0.18243E-02
  rms(prec ) = 0.23021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0244
 12.4354 12.4354  5.3538  3.8511  3.8511  2.8766  2.8766  2.4801  2.4801  2.6700
  2.5803  2.2804  2.2804  1.7418  1.7418  1.8579  1.8579  1.4274  1.4274  1.0074
  1.0074  1.2613  1.2613  1.5241  1.5241  0.0042  0.1086  0.3344  0.3344  1.0841
  1.0841  0.3059  0.5461  0.5461  0.7279  0.7279  0.4402  0.8910  0.8910  0.6850
  0.7220  0.7625  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20355742
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.22839684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57397628
  PAW double counting   =      7193.12833687    -7209.66447627
  entropy T*S    EENTRO =        -0.00156929
  eigenvalues    EBANDS =     -1071.11755436
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78600119 eV

  energy without entropy =     -157.78443190  energy(sigma->0) =     -157.78521654


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.3843: real time      1.3917
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.2847: real time     16.4076
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8881: real time      1.9012
    MIXING:  cpu time      0.2081: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     19.7691: real time     19.9144

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3094429E-03  (-0.2801422E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3242320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360617     -0.762079 electrons x Angstroem
 Tr[quadrupol]      -978.418308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198658 eV
 added-field ion interaction         12.801374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63702E-02    rms(broyden)= 0.63701E-02
  rms(prec ) = 0.81166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0007
 11.7115 11.7115  5.3658  3.8712  3.8712  2.8876  2.8876  2.5389  2.5389  2.5862
  2.5862  2.0445  2.0445  2.2750  2.2750  2.0912  1.4763  1.4763  1.0185  1.0185
  1.5878  1.5878  1.3944  1.3944  1.2737  1.2737  0.0012  1.3247  0.1080  0.3434
  0.3434  0.3449  0.7428  0.7428  0.5875  0.5875  0.9588  0.9588  0.5565  0.5565
  0.6849  0.6849  0.8581  0.8581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20913188
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.31139536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57421264
  PAW double counting   =      7193.11839731    -7209.65480616
  entropy T*S    EENTRO =        -0.00169179
  eigenvalues    EBANDS =     -1071.04028415
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78631063 eV

  energy without entropy =     -157.78461885  energy(sigma->0) =     -157.78546474


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.3915: real time      1.3992
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.5672: real time     19.7187
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8864: real time      1.9055
    MIXING:  cpu time      0.1915: real time      0.1926
    --------------------------------------------
      LOOP:  cpu time     23.0406: real time     23.2200

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.9648485E-04  (-0.6922716E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3234991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359864     -0.761657 electrons x Angstroem
 Tr[quadrupol]      -978.243340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198438 eV
 added-field ion interaction         12.794289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96469E-02    rms(broyden)= 0.96468E-02
  rms(prec ) = 0.12140E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9147
 10.2046 10.2046  4.5902  3.1567  3.1567  2.8821  2.4433  2.4433  2.5583  2.5583
  1.7157  1.7157  2.3436  1.2609  1.2609  2.0948  1.9108  1.9108  1.7976  1.7976
  1.6153  1.6153  1.2879  1.2879  0.0394  0.0394  0.5285  0.5285  0.3148  0.3148
  0.2909  0.9571  0.9571  0.6614  0.6614  0.7311  0.7311  0.5609  0.6896  0.7706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20226624
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.44252675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57501992
  PAW double counting   =      7193.11550704    -7209.65215564
  entropy T*S    EENTRO =        -0.00170930
  eigenvalues    EBANDS =     -1070.90293362
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78640712 eV

  energy without entropy =     -157.78469782  energy(sigma->0) =     -157.78555247


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.4056: real time      1.4181
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     16.1151: real time     16.2392
       DOS:  cpu time      0.0004: real time      0.0006
    CHARGE:  cpu time      1.8893: real time      1.9002
    MIXING:  cpu time      0.1878: real time      0.1894
    --------------------------------------------
      LOOP:  cpu time     19.6087: real time     19.7579

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.9586326E-04  (-0.1387819E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3235551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359338     -0.761363 electrons x Angstroem
 Tr[quadrupol]      -978.080350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198284 eV
 added-field ion interaction         12.789344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92748E-02    rms(broyden)= 0.92748E-02
  rms(prec ) = 0.11677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9355
 10.2925 10.2925  5.0790  3.2448  3.2448  2.8685  2.5126  2.5126  2.5358  2.5358
  2.4525  2.0993  2.0993  1.9212  1.9212  1.6218  1.6218  1.8385  1.2990  1.2990
  1.5448  1.5448  1.3462  1.3462  0.0080  1.1503  1.1503  0.5537  0.5537  0.1387
  0.3071  0.3071  0.8865  0.8865  0.6763  0.6763  0.3488  0.7666  0.5619  0.6546
  0.6546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19747528
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.40803615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57498281
  PAW double counting   =      7193.22559700    -7209.76223509
  entropy T*S    EENTRO =        -0.00170921
  eigenvalues    EBANDS =     -1070.93251090
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78631126 eV

  energy without entropy =     -157.78460205  energy(sigma->0) =     -157.78545665


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.4070: real time      1.4150
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.2838: real time     13.3960
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8891: real time      1.9048
    MIXING:  cpu time      0.1899: real time      0.1916
    --------------------------------------------
      LOOP:  cpu time     16.7737: real time     16.9114

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4478465E-04  (-0.5551942E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3234653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359681     -0.761555 electrons x Angstroem
 Tr[quadrupol]      -978.160714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198384 eV
 added-field ion interaction         12.792572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97638E-02    rms(broyden)= 0.97638E-02
  rms(prec ) = 0.12275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9605
 10.5346 10.5346  5.1998  3.8143  3.2369  2.4665  2.4665  2.8069  2.8069  2.4952
  2.4952  2.3856  1.6819  1.6819  1.9570  1.9570  1.8790  1.8790  1.7285  1.7285
  1.1997  1.1997  1.5400  1.3314  1.3314  0.0059  0.6050  0.6050  0.1343  0.2998
  0.2998  0.9054  0.9054  0.3545  0.6679  0.6679  0.9588  0.9588  0.5620  0.7326
  0.6890  0.6520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20060290
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.42677604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57494336
  PAW double counting   =      7193.10596819    -7209.64257891
  entropy T*S    EENTRO =        -0.00170992
  eigenvalues    EBANDS =     -1070.91693062
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78635604 eV

  energy without entropy =     -157.78464613  energy(sigma->0) =     -157.78550108


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.4094: real time      1.4185
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.6253: real time     14.7480
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8851: real time      1.8968
    MIXING:  cpu time      0.2048: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time     18.1285: real time     18.2733

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1883787E-04  (-0.1561538E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3234496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360964     -0.762274 electrons x Angstroem
 Tr[quadrupol]      -978.225175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198759 eV
 added-field ion interaction         12.804645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98857E-02    rms(broyden)= 0.98857E-02
  rms(prec ) = 0.12413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9719
 10.3935 10.3935  5.1977  4.3403  3.3129  3.3129  2.8014  2.8014  2.6525  2.4830
  2.4830  2.4633  2.1557  2.1557  1.6233  1.6233  1.7639  1.7639  1.7902  1.7902
  1.5455  1.4239  1.4239  1.1694  1.1694  0.0008  0.1651  0.1651  0.6045  0.6045
  0.8674  0.8674  0.5651  0.5651  0.4326  0.4326  0.9840  0.9840  0.9607  0.5786
  0.5786  0.7597  0.6422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21230135
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.29524586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57467045
  PAW double counting   =      7193.05285013    -7209.58942571
  entropy T*S    EENTRO =        -0.00171114
  eigenvalues    EBANDS =     -1071.05993908
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78637488 eV

  energy without entropy =     -157.78466374  energy(sigma->0) =     -157.78551931


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.4130: real time      1.4214
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     13.9656: real time     14.0755
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8906: real time      1.9035
    MIXING:  cpu time      0.2057: real time      0.2068
    --------------------------------------------
      LOOP:  cpu time     17.4791: real time     17.6114

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.4201740E-04  (-0.1045673E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3233764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360666     -0.762107 electrons x Angstroem
 Tr[quadrupol]      -978.254135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198672 eV
 added-field ion interaction         12.801843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10224E-01    rms(broyden)= 0.10224E-01
  rms(prec ) = 0.12838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0014
 10.3388 10.3388  5.8755  5.1097  3.6202  3.6202  2.6235  2.6235  2.7669  2.7669
  2.4997  2.3877  2.1640  2.1640  1.5864  1.5864  1.9033  1.9033  1.7556  1.7556
  1.6715  1.3872  1.3872  0.0037  1.1016  1.1016  0.2270  0.2270  0.6055  0.6055
  0.8070  0.8070  1.2469  0.3609  0.3609  1.0207  0.8260  0.8260  0.9060  0.7912
  0.6510  0.6510  0.5495  0.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20958632
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.32795335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57464441
  PAW double counting   =      7193.05119223    -7209.58776733
  entropy T*S    EENTRO =        -0.00171058
  eigenvalues    EBANDS =     -1071.02453359
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78641690 eV

  energy without entropy =     -157.78470631  energy(sigma->0) =     -157.78556160


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.4021: real time      1.4099
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.6203: real time     14.7416
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8847: real time      1.8957
    MIXING:  cpu time      0.1917: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time     18.1028: real time     18.2446

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.3718296E-04  (-0.2551791E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3233151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.361112     -0.762356 electrons x Angstroem
 Tr[quadrupol]      -978.258882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198802 eV
 added-field ion interaction         12.806033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10510E-01    rms(broyden)= 0.10510E-01
  rms(prec ) = 0.13194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9656
  8.4743  8.4743  7.3129  4.7478  3.0573  2.9188  2.7125  2.1717  2.1717  2.3159
  2.3159  2.3072  1.5990  1.5990  1.9347  1.9347  1.9924  1.9924  1.7381  1.7381
  0.0042  1.4324  1.4324  0.6560  0.6560  1.2016  1.2016  1.0119  1.0119  0.2866
  0.2866  0.4286  0.5125  0.5125  0.9682  0.7636  0.7636  0.6372  0.6372  0.7108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.21364658
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.31090859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57465254
  PAW double counting   =      7193.04931989    -7209.58589707
  entropy T*S    EENTRO =        -0.00171107
  eigenvalues    EBANDS =     -1071.04568136
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78645408 eV

  energy without entropy =     -157.78474301  energy(sigma->0) =     -157.78559854


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.4129: real time      1.4210
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     17.2684: real time     17.4150
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      1.8850: real time      1.8984
    MIXING:  cpu time      0.1861: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time     20.7571: real time     20.9271

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1793203E-04  (-0.1245436E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3232561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363205     -0.763529 electrons x Angstroem
 Tr[quadrupol]      -978.112001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199414 eV
 added-field ion interaction         12.825727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10806E-01    rms(broyden)= 0.10806E-01
  rms(prec ) = 0.13575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
  8.4168  8.4168  7.1126  4.7966  3.2512  3.0145  2.6410  2.5907  2.0652  2.0652
  2.3376  2.3376  2.1938  2.1938  1.7233  1.7233  2.0055  1.7945  1.7279  1.7279
  1.5895  1.5895  0.0051  0.5309  0.5309  0.3572  0.3572  0.8150  0.8150  0.3968
  0.3968  0.5817  0.5817  0.5408  0.7267  0.7267  0.9446  1.2216  1.2216  1.2153
  1.3132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23272842
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.13298753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57474243
  PAW double counting   =      7192.96517066    -7209.50189771
  entropy T*S    EENTRO =        -0.00171683
  eigenvalues    EBANDS =     -1071.24260058
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78643615 eV

  energy without entropy =     -157.78471932  energy(sigma->0) =     -157.78557773


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.4126: real time      1.4201
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.4786: real time     15.5938
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.8913: real time      1.9043
    MIXING:  cpu time      0.1996: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time     18.9860: real time     19.1234

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3510088E-04  (-0.4723709E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3232165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363057     -0.763446 electrons x Angstroem
 Tr[quadrupol]      -978.114728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199371 eV
 added-field ion interaction         12.824333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10998E-01    rms(broyden)= 0.10998E-01
  rms(prec ) = 0.13817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9422
  8.4433  8.4433  6.0153  4.7583  4.1617  3.0690  2.7612  2.5558  2.1973  2.1973
  2.3502  2.2758  2.2758  1.9975  1.9975  1.8448  1.8448  1.7258  1.7258  1.9648
  0.0050  0.3286  0.3286  1.5714  1.5714  0.4860  0.4860  1.3170  1.3170  1.1778
  1.1778  0.8109  0.8109  0.3872  0.4313  0.4313  0.9357  0.5603  0.7306  0.7306
  0.6849  0.6849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23137776
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.16304651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57475031
  PAW double counting   =      7192.97037041    -7209.50711773
  entropy T*S    EENTRO =        -0.00171662
  eigenvalues    EBANDS =     -1071.21121386
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78647125 eV

  energy without entropy =     -157.78475463  energy(sigma->0) =     -157.78561294


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.4143: real time      1.4219
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     14.6145: real time     14.7281
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.8948: real time      1.9069
    MIXING:  cpu time      0.1951: real time      0.1965
    --------------------------------------------
      LOOP:  cpu time     18.1236: real time     18.2584

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3129450E-03  (-0.2343950E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365140     -0.764613 electrons x Angstroem
 Tr[quadrupol]      -978.163278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199981 eV
 added-field ion interaction         12.843937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12605E-01    rms(broyden)= 0.12605E-01
  rms(prec ) = 0.15826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0110
  8.8931  7.8939  7.8939  5.3029  4.7356  3.1813  2.8055  2.2027  2.2027  2.5192
  2.4034  2.4034  1.7311  1.7311  2.1699  2.1699  1.8689  1.8689  2.0307  1.8929
  1.8929  1.5314  1.5314  0.0052  0.4944  0.4944  1.2588  1.1520  1.1520  0.4137
  0.4137  0.8126  0.8126  0.9198  0.9198  0.3911  0.4975  0.4975  0.7323  0.7323
  0.5795  0.6688  0.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25037135
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.02473846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57426269
  PAW double counting   =      7192.98426277    -7209.52088651
  entropy T*S    EENTRO =        -0.00172873
  eigenvalues    EBANDS =     -1071.36845229
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78678419 eV

  energy without entropy =     -157.78505546  energy(sigma->0) =     -157.78591983


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.4100: real time      1.4184
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.7641: real time     15.8995
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.8847: real time      1.8969
    MIXING:  cpu time      0.2119: real time      0.2131
    --------------------------------------------
      LOOP:  cpu time     19.2746: real time     19.4319

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2735839E-05  (-0.1528432E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365361     -0.764736 electrons x Angstroem
 Tr[quadrupol]      -978.138152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200045 eV
 added-field ion interaction         12.846011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12595E-01    rms(broyden)= 0.12595E-01
  rms(prec ) = 0.15815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9858
  9.1357  8.0457  8.0457  5.1833  4.8558  3.1618  2.8060  2.3008  2.3008  1.8006
  1.8006  2.5204  2.3713  2.3713  2.2007  2.2007  1.8193  1.8193  2.0329  1.7905
  1.7905  1.5166  1.5166  0.0051  0.5612  0.5612  0.4454  0.4454  0.2343  1.2719
  0.8598  0.8598  1.0926  1.0926  0.3753  0.4920  0.4920  0.7229  0.7229  0.9000
  0.9000  0.5902  0.7172  0.6485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25238079
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.00239936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57422373
  PAW double counting   =      7192.98836692    -7209.52500301
  entropy T*S    EENTRO =        -0.00172950
  eigenvalues    EBANDS =     -1071.39275150
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78678693 eV

  energy without entropy =     -157.78505743  energy(sigma->0) =     -157.78592218


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.4104: real time      1.4190
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.2965: real time     15.4153
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     16.7105: real time     16.8379

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7081553E-06  (-0.1127287E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365341     -0.764725 electrons x Angstroem
 Tr[quadrupol]      -978.142593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200040 eV
 added-field ion interaction         12.845826 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25220147
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.00438866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57422451
  PAW double counting   =      7192.98906061    -7209.52569529
  entropy T*S    EENTRO =        -0.00172939
  eigenvalues    EBANDS =     -1071.39058446
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78678622 eV

  energy without entropy =     -157.78505683  energy(sigma->0) =     -157.78592153


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




 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 -63.7447       2 -57.6823       3 -62.3012       4 -59.1435       5 -61.1148
       6 -57.4319       7 -60.2738       8 -64.0722       9 -43.2192      10 -41.6636
      11 -46.3219      12 -45.3181      13 -48.4737      14 -42.0168      15 -48.0557
      16 -44.4336      17 -75.9131      18 -73.8561      19 -77.2322      20 -72.7001
      21 -71.2463      22 -71.0480      23 -74.6950      24 -77.5478
 
 
 
 E-fermi :  -5.8838     XC(G=0):  -1.6374     alpha+bet : -0.7225

 Fermi energy:        -5.8837634564

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6438      2.00000
      2     -26.3526      2.00000
      3     -25.0497      2.00000
      4     -23.8273      2.00000
      5     -23.0016      2.00000
      6     -21.8256      2.00000
      7     -20.3958      2.00000
      8     -20.1858      2.00000
      9     -18.6139      2.00000
     10     -18.2249      2.00000
     11     -16.8120      2.00000
     12     -15.8180      2.00000
     13     -14.9400      2.00000
     14     -13.7441      2.00000
     15     -12.9270      2.00000
     16     -12.7336      2.00000
     17     -12.5084      2.00000
     18     -12.4368      2.00000
     19     -12.3689      2.00000
     20     -12.2489      2.00000
     21     -12.1147      2.00000
     22     -12.0919      2.00000
     23     -11.2176      2.00000
     24     -11.0007      2.00000
     25     -10.8192      2.00000
     26     -10.0110      2.00000
     27      -9.7749      2.00000
     28      -9.6036      2.00000
     29      -9.0884      2.00000
     30      -8.9549      2.00000
     31      -8.7708      2.00000
     32      -8.0837      2.00000
     33      -7.8192      2.00000
     34      -7.5887      2.00000
     35      -6.5648      2.00000
     36      -6.3951      2.00000
     37      -6.1810      2.00000
     38      -6.0904      2.00000
     39      -5.9387      1.99990
     40      -5.9061      1.88633
     41      -5.8977      1.67702
     42      -5.4031      0.00000
     43      -5.0913      0.00000
     44      -4.8445      0.00000
     45      -4.6242      0.00000
     46      -4.4097      0.00000
     47      -4.3082      0.00000
     48      -4.2391      0.00000
     49      -4.1774      0.00000
     50      -4.0435      0.00000
     51      -3.8651      0.00000
     52      -3.6692      0.00000
     53      -3.4839      0.00000
     54      -3.4380      0.00000
     55      -3.3212      0.00000
     56      -3.0590      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6339      2.00000
      2     -26.3447      2.00000
      3     -25.0406      2.00000
      4     -23.8182      2.00000
      5     -22.9926      2.00000
      6     -21.8170      2.00000
      7     -20.3858      2.00000
      8     -20.1787      2.00000
      9     -18.5929      2.00000
     10     -18.2040      2.00000
     11     -16.7897      2.00000
     12     -15.7938      2.00000
     13     -14.9160      2.00000
     14     -13.7203      2.00000
     15     -12.9019      2.00000
     16     -12.7349      2.00000
     17     -12.6240      2.00000
     18     -12.4811      2.00000
     19     -12.3553      2.00000
     20     -12.2404      2.00000
     21     -12.2152      2.00000
     22     -12.0907      2.00000
     23     -11.2049      2.00000
     24     -11.0041      2.00000
     25     -10.9593      2.00000
     26      -9.9964      2.00000
     27      -9.7931      2.00000
     28      -9.7343      2.00000
     29      -9.0748      2.00000
     30      -8.9678      2.00000
     31      -8.8974      2.00000
     32      -8.0730      2.00000
     33      -7.8159      2.00000
     34      -7.7155      2.00000
     35      -6.5547      2.00000
     36      -6.4183      2.00000
     37      -6.3099      2.00000
     38      -6.0759      2.00000
     39      -5.9995      2.00000
     40      -5.9328      1.99948
     41      -5.5336      0.00000
     42      -5.2150      0.00000
     43      -4.7922      0.00000
     44      -4.7224      0.00000
     45      -4.6081      0.00000
     46      -4.3427      0.00000
     47      -4.2237      0.00000
     48      -4.0782      0.00000
     49      -3.9357      0.00000
     50      -3.8110      0.00000
     51      -3.7295      0.00000
     52      -3.3492      0.00000
     53      -3.1179      0.00000
     54      -3.0769      0.00000
     55      -2.9743      0.00000
     56      -2.8751      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6180      2.00000
      2     -26.3320      2.00000
      3     -25.0258      2.00000
      4     -23.8033      2.00000
      5     -22.9781      2.00000
      6     -21.8030      2.00000
      7     -20.3694      2.00000
      8     -20.1673      2.00000
      9     -18.5583      2.00000
     10     -18.1695      2.00000
     11     -16.7526      2.00000
     12     -15.7540      2.00000
     13     -14.8774      2.00000
     14     -13.6823      2.00000
     15     -12.8821      2.00000
     16     -12.8538      2.00000
     17     -12.7411      2.00000
     18     -12.4350      2.00000
     19     -12.3745      2.00000
     20     -12.3550      2.00000
     21     -12.2689      2.00000
     22     -12.0521      2.00000
     23     -11.1930      2.00000
     24     -11.1647      2.00000
     25     -11.0084      2.00000
     26      -9.9798      2.00000
     27      -9.9479      2.00000
     28      -9.8040      2.00000
     29      -9.1063      2.00000
     30      -9.0606      2.00000
     31      -8.9680      2.00000
     32      -8.0583      2.00000
     33      -7.9511      2.00000
     34      -7.7679      2.00000
     35      -6.6350      2.00000
     36      -6.5154      2.00000
     37      -6.3533      2.00000
     38      -6.1268      2.00000
     39      -6.0438      2.00000
     40      -5.9629      2.00000
     41      -5.1848      0.00000
     42      -4.9873      0.00000
     43      -4.5853      0.00000
     44      -4.4159      0.00000
     45      -4.3954      0.00000
     46      -3.7296      0.00000
     47      -3.6052      0.00000
     48      -3.4033      0.00000
     49      -3.0621      0.00000
     50      -3.0046      0.00000
     51      -2.8180      0.00000
     52      -2.7172      0.00000
     53      -2.6570      0.00000
     54      -2.5531      0.00000
     55      -2.4048      0.00000
     56      -2.1266      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6437      2.00000
      2     -26.3526      2.00000
      3     -25.0497      2.00000
      4     -23.8273      2.00000
      5     -23.0015      2.00000
      6     -21.8256      2.00000
      7     -20.3959      2.00000
      8     -20.1857      2.00000
      9     -18.6140      2.00000
     10     -18.2250      2.00000
     11     -16.8117      2.00000
     12     -15.8177      2.00000
     13     -14.9407      2.00000
     14     -13.7449      2.00000
     15     -12.9240      2.00000
     16     -12.7383      2.00000
     17     -12.5054      2.00000
     18     -12.4362      2.00000
     19     -12.3694      2.00000
     20     -12.2492      2.00000
     21     -12.1139      2.00000
     22     -12.0928      2.00000
     23     -11.2177      2.00000
     24     -10.9995      2.00000
     25     -10.8189      2.00000
     26     -10.0110      2.00000
     27      -9.7756      2.00000
     28      -9.6036      2.00000
     29      -9.0893      2.00000
     30      -8.9541      2.00000
     31      -8.7706      2.00000
     32      -8.0854      2.00000
     33      -7.8172      2.00000
     34      -7.5885      2.00000
     35      -6.5619      2.00000
     36      -6.3968      2.00000
     37      -6.1818      2.00000
     38      -6.0897      2.00000
     39      -5.9406      1.99994
     40      -5.8966      1.63720
     41      -5.8499      0.01672
     42      -5.4101      0.00000
     43      -5.0592      0.00000
     44      -4.8468      0.00000
     45      -4.7884      0.00000
     46      -4.5949      0.00000
     47      -4.3662      0.00000
     48      -4.2434      0.00000
     49      -4.0792      0.00000
     50      -3.9750      0.00000
     51      -3.8624      0.00000
     52      -3.6922      0.00000
     53      -3.5543      0.00000
     54      -3.4454      0.00000
     55      -3.2741      0.00000
     56      -2.9828      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6339      2.00000
      2     -26.3448      2.00000
      3     -25.0406      2.00000
      4     -23.8182      2.00000
      5     -22.9926      2.00000
      6     -21.8170      2.00000
      7     -20.3858      2.00000
      8     -20.1787      2.00000
      9     -18.5929      2.00000
     10     -18.2040      2.00000
     11     -16.7895      2.00000
     12     -15.7936      2.00000
     13     -14.9164      2.00000
     14     -13.7209      2.00000
     15     -12.9008      2.00000
     16     -12.7368      2.00000
     17     -12.6220      2.00000
     18     -12.4803      2.00000
     19     -12.3563      2.00000
     20     -12.2400      2.00000
     21     -12.2151      2.00000
     22     -12.0911      2.00000
     23     -11.2044      2.00000
     24     -11.0045      2.00000
     25     -10.9593      2.00000
     26      -9.9961      2.00000
     27      -9.7941      2.00000
     28      -9.7337      2.00000
     29      -9.0755      2.00000
     30      -8.9680      2.00000
     31      -8.8969      2.00000
     32      -8.0737      2.00000
     33      -7.8155      2.00000
     34      -7.7149      2.00000
     35      -6.5533      2.00000
     36      -6.4188      2.00000
     37      -6.3104      2.00000
     38      -6.0772      2.00000
     39      -5.9991      2.00000
     40      -5.9329      1.99949
     41      -5.4774      0.00000
     42      -5.2282      0.00000
     43      -4.7765      0.00000
     44      -4.6874      0.00000
     45      -4.6095      0.00000
     46      -4.4213      0.00000
     47      -4.3136      0.00000
     48      -4.2136      0.00000
     49      -4.0250      0.00000
     50      -3.7675      0.00000
     51      -3.6219      0.00000
     52      -3.3770      0.00000
     53      -3.1847      0.00000
     54      -3.1036      0.00000
     55      -2.9476      0.00000
     56      -2.8671      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6180      2.00000
      2     -26.3320      2.00000
      3     -25.0258      2.00000
      4     -23.8033      2.00000
      5     -22.9781      2.00000
      6     -21.8030      2.00000
      7     -20.3694      2.00000
      8     -20.1673      2.00000
      9     -18.5582      2.00000
     10     -18.1695      2.00000
     11     -16.7528      2.00000
     12     -15.7541      2.00000
     13     -14.8772      2.00000
     14     -13.6823      2.00000
     15     -12.8846      2.00000
     16     -12.8495      2.00000
     17     -12.7436      2.00000
     18     -12.4368      2.00000
     19     -12.3758      2.00000
     20     -12.3521      2.00000
     21     -12.2656      2.00000
     22     -12.0531      2.00000
     23     -11.1933      2.00000
     24     -11.1655      2.00000
     25     -11.0099      2.00000
     26      -9.9794      2.00000
     27      -9.9487      2.00000
     28      -9.8028      2.00000
     29      -9.1094      2.00000
     30      -9.0607      2.00000
     31      -8.9659      2.00000
     32      -8.0578      2.00000
     33      -7.9531      2.00000
     34      -7.7667      2.00000
     35      -6.6375      2.00000
     36      -6.5127      2.00000
     37      -6.3541      2.00000
     38      -6.1289      2.00000
     39      -6.0450      2.00000
     40      -5.9610      2.00000
     41      -5.1784      0.00000
     42      -4.9825      0.00000
     43      -4.5794      0.00000
     44      -4.3894      0.00000
     45      -4.3597      0.00000
     46      -3.7321      0.00000
     47      -3.5725      0.00000
     48      -3.4046      0.00000
     49      -3.2929      0.00000
     50      -3.0688      0.00000
     51      -2.9483      0.00000
     52      -2.6700      0.00000
     53      -2.5343      0.00000
     54      -2.4969      0.00000
     55      -2.4182      0.00000
     56      -2.1296      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6437      2.00000
      2     -26.3527      2.00000
      3     -25.0497      2.00000
      4     -23.8273      2.00000
      5     -23.0015      2.00000
      6     -21.8255      2.00000
      7     -20.3960      2.00000
      8     -20.1856      2.00000
      9     -18.6142      2.00000
     10     -18.2250      2.00000
     11     -16.8113      2.00000
     12     -15.8173      2.00000
     13     -14.9417      2.00000
     14     -13.7463      2.00000
     15     -12.9188      2.00000
     16     -12.7464      2.00000
     17     -12.5006      2.00000
     18     -12.4353      2.00000
     19     -12.3702      2.00000
     20     -12.2494      2.00000
     21     -12.1126      2.00000
     22     -12.0941      2.00000
     23     -11.2179      2.00000
     24     -10.9976      2.00000
     25     -10.8185      2.00000
     26     -10.0110      2.00000
     27      -9.7768      2.00000
     28      -9.6036      2.00000
     29      -9.0910      2.00000
     30      -8.9527      2.00000
     31      -8.7704      2.00000
     32      -8.0880      2.00000
     33      -7.8142      2.00000
     34      -7.5882      2.00000
     35      -6.5569      2.00000
     36      -6.3996      2.00000
     37      -6.1831      2.00000
     38      -6.0885      2.00000
     39      -5.9438      1.99998
     40      -5.8949      1.56707
     41      -5.7046      0.00000
     42      -5.4236      0.00000
     43      -5.2511      0.00000
     44      -4.8481      0.00000
     45      -4.8143      0.00000
     46      -4.5800      0.00000
     47      -4.4493      0.00000
     48      -4.2565      0.00000
     49      -4.2502      0.00000
     50      -4.0269      0.00000
     51      -3.8854      0.00000
     52      -3.8582      0.00000
     53      -3.5089      0.00000
     54      -3.3442      0.00000
     55      -3.0218      0.00000
     56      -2.8074      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6339      2.00000
      2     -26.3448      2.00000
      3     -25.0406      2.00000
      4     -23.8182      2.00000
      5     -22.9926      2.00000
      6     -21.8169      2.00000
      7     -20.3859      2.00000
      8     -20.1786      2.00000
      9     -18.5930      2.00000
     10     -18.2040      2.00000
     11     -16.7894      2.00000
     12     -15.7933      2.00000
     13     -14.9171      2.00000
     14     -13.7219      2.00000
     15     -12.8990      2.00000
     16     -12.7400      2.00000
     17     -12.6185      2.00000
     18     -12.4789      2.00000
     19     -12.3582      2.00000
     20     -12.2394      2.00000
     21     -12.2151      2.00000
     22     -12.0916      2.00000
     23     -11.2035      2.00000
     24     -11.0049      2.00000
     25     -10.9595      2.00000
     26      -9.9957      2.00000
     27      -9.7958      2.00000
     28      -9.7327      2.00000
     29      -9.0769      2.00000
     30      -8.9683      2.00000
     31      -8.8960      2.00000
     32      -8.0749      2.00000
     33      -7.8149      2.00000
     34      -7.7140      2.00000
     35      -6.5511      2.00000
     36      -6.4194      2.00000
     37      -6.3111      2.00000
     38      -6.0792      2.00000
     39      -5.9987      2.00000
     40      -5.9330      1.99950
     41      -5.3321      0.00000
     42      -5.2483      0.00000
     43      -4.8787      0.00000
     44      -4.7454      0.00000
     45      -4.6146      0.00000
     46      -4.4537      0.00000
     47      -4.3022      0.00000
     48      -4.1763      0.00000
     49      -4.0812      0.00000
     50      -3.9434      0.00000
     51      -3.7167      0.00000
     52      -3.5508      0.00000
     53      -3.2191      0.00000
     54      -3.0292      0.00000
     55      -2.8596      0.00000
     56      -2.7317      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6180      2.00000
      2     -26.3320      2.00000
      3     -25.0258      2.00000
      4     -23.8033      2.00000
      5     -22.9781      2.00000
      6     -21.8030      2.00000
      7     -20.3694      2.00000
      8     -20.1673      2.00000
      9     -18.5581      2.00000
     10     -18.1694      2.00000
     11     -16.7531      2.00000
     12     -15.7543      2.00000
     13     -14.8770      2.00000
     14     -13.6823      2.00000
     15     -12.8878      2.00000
     16     -12.8429      2.00000
     17     -12.7477      2.00000
     18     -12.4400      2.00000
     19     -12.3776      2.00000
     20     -12.3471      2.00000
     21     -12.2602      2.00000
     22     -12.0546      2.00000
     23     -11.1945      2.00000
     24     -11.1660      2.00000
     25     -11.0124      2.00000
     26      -9.9788      2.00000
     27      -9.9498      2.00000
     28      -9.8010      2.00000
     29      -9.1142      2.00000
     30      -9.0605      2.00000
     31      -8.9628      2.00000
     32      -8.0571      2.00000
     33      -7.9562      2.00000
     34      -7.7647      2.00000
     35      -6.6415      2.00000
     36      -6.5081      2.00000
     37      -6.3553      2.00000
     38      -6.1323      2.00000
     39      -6.0470      2.00000
     40      -5.9581      2.00000
     41      -5.1681      0.00000
     42      -4.9741      0.00000
     43      -4.5702      0.00000
     44      -4.3791      0.00000
     45      -4.2144      0.00000
     46      -3.7612      0.00000
     47      -3.7423      0.00000
     48      -3.4022      0.00000
     49      -3.3210      0.00000
     50      -3.0859      0.00000
     51      -2.9844      0.00000
     52      -2.7844      0.00000
     53      -2.6496      0.00000
     54      -2.5106      0.00000
     55      -2.3516      0.00000
     56      -2.3136      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
 10.564  14.056   0.002  -0.001   0.000  -0.010   0.004  -0.000
 14.056  18.702   0.002  -0.001   0.000  -0.013   0.006  -0.000
  0.002   0.002  -4.657   0.015   0.000   9.097  -0.023  -0.000
 -0.001  -0.001   0.015  -4.639   0.000  -0.023   9.069  -0.000
  0.000   0.000   0.000   0.000  -4.631  -0.000  -0.000   9.057
 -0.010  -0.013   9.097  -0.023  -0.000 -19.928   0.035   0.000
  0.004   0.006  -0.023   9.069  -0.000   0.035 -19.885   0.000
 -0.000  -0.000  -0.000  -0.000   9.057   0.000   0.000 -19.865
 total augmentation occupancy for first ion, spin component:           1
  8.644  -3.892   1.052  -0.542   0.000   0.196  -0.102   0.000
 -3.892   1.872  -0.643   0.328   0.000  -0.119   0.062   0.000
  1.052  -0.643   2.051  -0.464   0.000   0.205  -0.075   0.000
 -0.542   0.328  -0.464   1.484   0.000  -0.075   0.116   0.000
  0.000   0.000   0.000   0.000   1.227   0.000   0.000   0.074
  0.196  -0.119   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.102   0.062  -0.075   0.116   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.004


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


    CHARGE:  cpu time      1.8966: real time      1.9089
    FORLOC:  cpu time      0.2105: real time      0.2113
    FORNL :  cpu time      1.8354: real time      1.8503
    STRESS:  cpu time      9.9321: real time     10.0166
    FORCOR:  cpu time      1.5226: real time      1.5304
    FORHAR:  cpu time      0.5580: real time      0.5603
    MIXING:  cpu time      0.1993: real time      0.2006
    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)   -1.26172

 E6    (eV) :    -0.9342
 E8    (eV) :    -0.3275
 % E8        : 25.96
    FORVDW:  cpu time      0.0916: real time      0.0922

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    14.60642    14.60642    14.60642
  Ewald   41346.52831 43033.64298-43335.37504    -0.00000  -967.89314     0.00000
  Hartree 42555.05551 42934.86217-41721.03524     0.00000  -248.68227    -0.00000
  E(xc)    -312.73214  -303.85862  -309.90220     0.00000    -4.83625     0.00000
  Local  -84893.45170-86751.75062 84129.48939     0.00000  1097.52857    -0.00000
  n-local  -110.09688  -143.63398  -120.50056    -0.01138    18.36871     0.00141
  augment     4.27509     4.30837     4.23114     0.00000     0.06308     0.00000
  Kinetic  1397.35571  1215.60894  1338.07783     0.04498   104.20937    -0.00315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.67879    -1.45625    -1.16648     0.00000    -0.09734     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13848     2.32941    -1.57473     0.00000    -1.33927     0.00000
  in kB      -0.11373     1.91313    -1.29331     0.00000    -1.09993     0.00000
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.118E-14 0.152E+03 -.473E+03   -.854E-15 -.156E+03 0.476E+03   -.141E-20 0.329E+01 -.138E+01   -.331E-12 0.744E-02 -.288E+00
   0.485E-13 0.963E+02 0.270E+03   0.508E-14 -.100E+03 -.266E+03   0.967E-21 0.405E+01 -.183E+01   0.312E-12 -.989E-01 -.201E+00
   0.405E-13 0.110E+03 -.346E+03   0.348E-14 -.115E+03 0.350E+03   -.312E-19 0.507E+01 -.237E+01   0.200E-12 -.490E-02 -.273E+00
   0.128E-14 0.113E+03 0.142E+03   -.982E-15 -.118E+03 -.139E+03   0.497E-19 0.494E+01 -.227E+01   -.574E-12 0.172E-01 -.198E+00
   0.492E-15 0.108E+03 -.172E+03   0.161E-14 -.112E+03 0.176E+03   0.424E-19 0.453E+01 -.223E+01   -.370E-12 -.260E-01 -.298E+00
   -.249E-14 0.150E+03 0.390E+03   -.445E-15 -.155E+03 -.386E+03   0.363E-19 0.418E+01 -.209E+01   0.685E-12 0.343E+00 -.190E+00
   0.440E-13 0.130E+03 -.206E+02   0.102E-15 -.135E+03 0.241E+02   0.627E-20 0.467E+01 -.221E+01   -.156E-13 0.462E-01 -.315E+00
   0.395E-13 0.113E+03 -.567E+03   0.232E-14 -.116E+03 0.570E+03   -.103E-20 0.302E+01 -.147E+01   -.471E-12 -.291E-03 -.293E+00
   0.297E-15 0.261E+02 0.138E+02   -.373E-15 -.310E+02 -.112E+02   -.126E-19 0.528E+01 -.281E+01   -.993E-13 -.802E-02 -.565E-01
   0.471E-15 0.389E+02 0.862E+02   -.264E-15 -.439E+02 -.834E+02   0.180E-20 0.522E+01 -.286E+01   0.102E-12 0.968E-01 -.647E-01
   0.596E-14 0.215E+02 -.104E+03   0.415E-16 -.265E+02 0.107E+03   -.297E-20 0.527E+01 -.284E+01   0.184E-13 -.258E-02 -.699E-01
   -.612E-15 0.282E+02 -.610E+02   -.407E-15 -.329E+02 0.636E+02   -.769E-20 0.525E+01 -.283E+01   -.339E-13 -.142E-02 -.762E-01
   0.511E-14 0.422E+02 -.158E+03   0.363E-15 -.467E+02 0.161E+03   -.210E-20 0.518E+01 -.283E+01   -.803E-13 0.454E-03 -.732E-01
   0.558E-14 0.267E+02 0.477E+02   -.386E-16 -.315E+02 -.450E+02   -.501E-20 0.523E+01 -.282E+01   0.529E-13 -.210E-01 -.771E-01
   -.513E-16 0.456E+02 -.140E+03   0.590E-15 -.502E+02 0.143E+03   0.400E-20 0.523E+01 -.280E+01   -.445E-13 0.143E-02 -.716E-01
   0.406E-14 0.319E+02 -.247E+02   -.146E-14 -.368E+02 0.274E+02   0.127E-19 0.526E+01 -.281E+01   0.164E-13 0.101E-01 -.715E-01
   0.656E-13 -.114E+03 -.170E+03   -.451E-14 0.148E+03 0.151E+03   -.563E-20 -.333E+02 0.206E+02   0.296E-12 0.119E-01 -.337E+00
   0.708E-13 -.110E+03 0.221E+03   -.130E-14 0.145E+03 -.240E+03   0.143E-18 -.338E+02 0.205E+02   0.198E-12 0.205E-01 -.439E+00
   -.398E-14 -.968E+02 -.330E+03   -.526E-14 0.132E+03 0.311E+03   -.269E-18 -.343E+02 0.208E+02   -.638E-12 0.950E-02 -.368E+00
   -.211E-14 -.109E+03 0.439E+03   0.306E-15 0.142E+03 -.458E+03   0.130E-18 -.328E+02 0.204E+02   -.105E-11 0.122E+00 -.228E+00
   0.700E-13 -.170E+03 0.598E+03   -.164E-14 0.206E+03 -.618E+03   0.599E-19 -.348E+02 0.212E+02   0.858E-12 -.185E+00 -.620E-01
   0.104E-14 -.124E+03 0.708E+03   -.718E-16 0.162E+03 -.729E+03   -.928E-19 -.356E+02 0.209E+02   0.914E-12 -.399E+00 0.284E+00
   -.970E-15 -.138E+03 0.324E+02   0.828E-15 0.172E+03 -.511E+02   0.401E-18 -.335E+02 0.205E+02   -.844E-12 -.478E-01 -.353E+00
   0.803E-13 -.165E+03 -.486E+03   -.626E-14 0.200E+03 0.468E+03   -.441E-19 -.342E+02 0.200E+02   -.764E-12 -.764E-02 -.362E+00
 -----------------------------------------------------------------------------------------------
   0.472E-12 0.207E+03 -.104E+03   -.913E-14 0.284E-13 0.000E+00   0.413E-18 -.197E+03 0.126E+03   -.166E-11 -.117E+00 -.448E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -50.52682     28.29998         0.000000     -0.605912      0.480354
      2.00932    -36.39817     23.11249         0.000000     -0.506220      0.402462
      2.00932    -43.80757     27.26249         0.000000     -0.269641      0.266743
      0.00000    -43.11742     24.14999        -0.000000     -0.210610      0.142912
      0.00000    -46.82212     26.22499        -0.000000     -0.281486      0.270916
      0.00000    -39.41272     22.07500        -0.000000     -0.826829      0.594986
      2.00932    -40.10287     25.18749        -0.000000     -0.295261      0.281655
      2.00932    -47.51227     29.33748         0.000000     -0.426876      0.444638
      0.00000    -44.07052     24.68382        -0.000000     -0.049019     -0.981847
      0.00000    -40.36582     22.60883         0.000000     -0.125155     -0.821753
      2.00932    -44.76067     27.79632        -0.000000     -0.140065     -0.879580
      0.00000    -47.77522     26.75882         0.000000      0.067237     -1.004469
      2.00932    -48.46537     29.87131        -0.000000      0.277724     -1.002059
      2.00932    -37.35127     23.64633         0.000000      0.072992     -0.997345
      0.00000    -51.47992     28.83382        -0.000000      0.170231     -1.067813
      2.00932    -41.05597     25.72132         0.000000     -0.034837     -0.977111
      2.00932    -42.79557     26.69567        -0.000000      0.351433      0.740583
      2.00932    -39.09087     24.62067        -0.000000      0.259253      0.716232
      0.00000    -49.51482     27.73317        -0.000000      0.180806      0.715203
      0.00000    -42.10542     23.58317         0.000000      0.284753      0.721349
      2.00932    -35.38617     22.54568        -0.000000      0.697559      0.468503
      0.00000    -38.40072     21.50818         0.000000      1.021819      0.091654
      0.00000    -45.81012     25.65817         0.000000      0.287703      0.724093
      2.00932    -46.50027     28.77066         0.000000      0.100402      0.669692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     10.138951     18.070886


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -159.04850711 eV

  energy  without entropy=     -159.04677772  energy(sigma->0) =     -159.04764242
 


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


    POTLOK:  cpu time      1.4030: real time      1.4101


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


 writing wavefunctions
     LOOP+:  cpu time   4122.0581: real time   4155.1547
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   407609. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      63292. kBytes
   fftplans  :      92408. kBytes
   grid      :     161387. kBytes
   one-center:         18. kBytes
   wavefun   :      60504. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4190.956
                            User time (sec):     4057.894
                          System time (sec):      133.062
                         Elapsed time (sec):     4224.943
  
                   Maximum memory used (kb):      983812.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1382743
                          Major page faults:          121
                 Voluntary context switches:         1567
