 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:47:42
 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  0.591-  17 1.09  29 1.16
   2  0.500  0.500  0.539-  15 1.09  35 1.16
   3  0.000  0.000  0.487-  16 1.09  30 1.16
   4  0.500  0.500  0.504-  19 1.09  27 1.16
   5  0.000  0.000  0.522-  13 1.09  28 1.16
   6  0.000  0.000  0.556-  23 1.09  25 1.16
   7  0.500  0.500  0.608-  22 1.09  36 1.16
   8  0.000  0.000  0.452-  20 1.09  32 1.16
   9  0.500  0.500  0.574-  14 1.09  26 1.16
  10  0.000  0.000  0.417-  18 1.09  34 1.16
  11  0.500  0.500  0.435-  21 1.09  33 1.16
  12  0.500  0.500  0.469-  24 1.09  31 1.16
  13  0.000  0.000  0.531-   5 1.09
  14  0.500  0.500  0.583-   9 1.09
  15  0.500  0.500  0.548-   2 1.09
  16  0.000  0.000  0.496-   3 1.09
  17  0.000  0.000  0.600-   1 1.09
  18  0.000  0.000  0.426-  10 1.09
  19  0.500  0.500  0.513-   4 1.09
  20  0.000  0.000  0.461-   8 1.09
  21  0.500  0.500  0.444-  11 1.09
  22  0.500  0.500  0.617-   7 1.09
  23  0.000  0.000  0.565-   6 1.09
  24  0.500  0.500  0.478-  12 1.09
  25  0.000  0.000  0.547-   6 1.16
  26  0.500  0.500  0.564-   9 1.16
  27  0.500  0.500  0.495-   4 1.16
  28  0.000  0.000  0.512-   5 1.16
  29  0.000  0.000  0.582-   1 1.16
  30  0.000  0.000  0.477-   3 1.16
  31  0.500  0.500  0.460-  12 1.16
  32  0.000  0.000  0.443-   8 1.16
  33  0.500  0.500  0.425-  11 1.16
  34  0.000  0.000  0.408-  10 1.16
  35  0.500  0.500  0.529-   2 1.16
  36  0.500  0.500  0.599-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.5690107245
 COS(beta)  =    -0.0435139878
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.2767535955,   0.0000000000, -52.2727796546)


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 :    2336.0478

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.591080150
     0.500000000  0.500000000  0.538962190
     0.000000000  0.000000000  0.486844231
     0.500000000  0.500000000  0.504216884
     0.000000000  0.000000000  0.521589537
     0.000000000  0.000000000  0.556334844
     0.500000000  0.500000000  0.608452803
     0.000000000  0.000000000  0.452098925
     0.500000000  0.500000000  0.573707497
     0.000000000  0.000000000  0.417353619
     0.500000000  0.500000000  0.434726272
     0.500000000  0.500000000  0.469471578
     0.000000000  0.000000000  0.530528422
     0.500000000  0.500000000  0.582646381
     0.500000000  0.500000000  0.547901075
     0.000000000  0.000000000  0.495783116
     0.000000000  0.000000000  0.600019035
     0.000000000  0.000000000  0.426292503
     0.500000000  0.500000000  0.513155769
     0.000000000  0.000000000  0.461037810
     0.500000000  0.500000000  0.443665156
     0.500000000  0.500000000  0.617391688
     0.000000000  0.000000000  0.565273728
     0.500000000  0.500000000  0.478410463
     0.000000000  0.000000000  0.546843616
     0.500000000  0.500000000  0.564216269
     0.500000000  0.500000000  0.494725656
     0.000000000  0.000000000  0.512098309
     0.000000000  0.000000000  0.581588922
     0.000000000  0.000000000  0.477353003
     0.500000000  0.500000000  0.459980350
     0.000000000  0.000000000  0.442607697
     0.500000000  0.500000000  0.425235044
     0.000000000  0.000000000  0.407862391
     0.500000000  0.500000000  0.529470962
     0.500000000  0.500000000  0.598961575

  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
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019130416     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019130416

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   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=  29325
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1200
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2400
   support grid    NGXF=   192 NGYF=   96 NGZF= 2400
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.65 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.  22.98 11.64298.94*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     120.0000    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 =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      64.89       437.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.608566  1.150024  5.038960  0.370353
  Thomas-Fermi vector in A             =   1.663443
 
 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           20
 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 :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  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
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.59108015
   0.50000000  0.50000000  0.53896219
   0.00000000  0.00000000  0.48684423
   0.50000000  0.50000000  0.50421688
   0.00000000  0.00000000  0.52158954
   0.00000000  0.00000000  0.55633484
   0.50000000  0.50000000  0.60845280
   0.00000000  0.00000000  0.45209892
   0.50000000  0.50000000  0.57370750
   0.00000000  0.00000000  0.41735362
   0.50000000  0.50000000  0.43472627
   0.50000000  0.50000000  0.46947158
   0.00000000  0.00000000  0.53052842
   0.50000000  0.50000000  0.58264638
   0.50000000  0.50000000  0.54790108
   0.00000000  0.00000000  0.49578312
   0.00000000  0.00000000  0.60001903
   0.00000000  0.00000000  0.42629250
   0.50000000  0.50000000  0.51315577
   0.00000000  0.00000000  0.46103781
   0.50000000  0.50000000  0.44366516
   0.50000000  0.50000000  0.61739169
   0.00000000  0.00000000  0.56527373
   0.50000000  0.50000000  0.47841046
   0.00000000  0.00000000  0.54684362
   0.50000000  0.50000000  0.56421627
   0.50000000  0.50000000  0.49472566
   0.00000000  0.00000000  0.51209831
   0.00000000  0.00000000  0.58158892
   0.00000000  0.00000000  0.47735300
   0.50000000  0.50000000  0.45998035
   0.00000000  0.00000000  0.44260770
   0.50000000  0.50000000  0.42523504
   0.00000000  0.00000000  0.40786239
   0.50000000  0.50000000  0.52947096
   0.50000000  0.50000000  0.59896157
 
 position of ions in cartesian coordinates  (Angst):
 -65.29452065  0.00000000 30.89740243
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -51.00141170  2.37830226 26.35681808
 -57.61813998  0.00000000 27.26493495
 -61.45633032  0.00000000 29.08116869
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -58.67779236  2.37830226 29.98928556
 -46.10356898  0.00000000 21.81623374
 -43.32503103  2.37830226 22.72435061
 -47.16322136  2.37830226 24.54058435
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -55.82704882  2.37830226 28.64031218
 -54.76739644  0.00000000 25.91596157
 -66.28196744  0.00000000 31.36466279
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -50.92920611  0.00000000 24.09972783
 -44.31247782  2.37830226 23.19161096
 -63.50342949  2.37830226 32.27277965
 -62.44377711  0.00000000 29.54842905
 -48.15066816  2.37830226 25.00784470
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -64.24605847  0.00000000 30.40126956
 -52.73148747  0.00000000 24.95256835
 -46.11475919  2.37830226 24.04445148
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -53.79113985  2.37830226 27.67691895
 -61.46752052  2.37830226 31.30938643
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143285
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  143268
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  143340
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  143201
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  143280
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143279
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  143036
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  143131
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  143133

 maximum and minimum number of plane-waves per node :     35893    35722

 maximum number of plane-waves:    143340
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  298
   IXMIN=  -23   IYMIN=  -12   IZMIN= -298


 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   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
     INWAV:  cpu time      5.1160: real time      5.1565
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =597
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 617895 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x21

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      1.9898: real time      1.9999
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     51.5815: real time     51.9669
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      4.4672: real time      4.4948
    MIXING:  cpu time      0.0675: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time     58.1155: real time     58.5392

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8387476E+02  (-0.3477063E+03)
 number of electron     120.0000002 magnetization 
 augmentation part        2.6185628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001041      0.000000      0.000492 electrons x Angstroem
 Tr[quadrupol]     -1490.726744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.011839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71526E+01    rms(broyden)= 0.71526E+01
  rms(prec ) = 0.73695E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43269399
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80815.49729144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       405.72511590
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00141387
  eigenvalues    EBANDS =     -1543.61754063
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        83.87476254 eV

  energy without entropy =       83.87617642  energy(sigma->0) =       83.87546948


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




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


    POTLOK:  cpu time      2.0040: real time      2.0154
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     64.2640: real time     64.7409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3650: real time      4.4080
    MIXING:  cpu time      0.0660: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time     70.7054: real time     71.2371

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.3092848E+03  (-0.4670771E+03)
 number of electron     120.0000003 magnetization 
 augmentation part        3.7628534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836385      0.000000     -0.395778 electrons x Angstroem
 Tr[quadrupol]     -1436.257004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060255 eV
 added-field ion interaction          9.514377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39060E+01    rms(broyden)= 0.39060E+01
  rms(prec ) = 0.41587E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.89865397
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80647.71660387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.41814531
  PAW double counting   =      7898.47224276    -7920.02849251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2022.51834972
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -225.40999325 eV

  energy without entropy =     -225.40999325  energy(sigma->0) =     -225.40999325


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




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


    POTLOK:  cpu time      2.0116: real time      2.0227
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.5016: real time     53.8919
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.4374: real time      4.4648
    MIXING:  cpu time      0.0678: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time     60.0243: real time     60.4535

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3304463E+02  (-0.1228879E+03)
 number of electron     120.0000003 magnetization 
 augmentation part        4.0226843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.110079      0.000000     -0.525290 electrons x Angstroem
 Tr[quadrupol]     -1421.092545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106143 eV
 added-field ion interaction         12.627812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32371E+01    rms(broyden)= 0.32371E+01
  rms(prec ) = 0.32887E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.96620197
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80680.93634719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       403.38159906
  PAW double counting   =      8998.27038345    -9021.18551741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2029.01535722
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -258.45462653 eV

  energy without entropy =     -258.45462653  energy(sigma->0) =     -258.45462653


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




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


    POTLOK:  cpu time      2.0023: real time      2.0132
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     50.3480: real time     50.7278
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4004: real time      4.4263
    MIXING:  cpu time      0.0680: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time     56.8257: real time     57.2430

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7315432E+00  (-0.1797446E+02)
 number of electron     120.0000003 magnetization 
 augmentation part        3.9785212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016723      0.000000     -0.481114 electrons x Angstroem
 Tr[quadrupol]     -1423.286941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089041 eV
 added-field ion interaction         11.565827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22925E+01    rms(broyden)= 0.22925E+01
  rms(prec ) = 0.23255E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  0.6864  0.8296  0.8296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.92131921
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80780.02955114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       409.46298576
  PAW double counting   =      9129.54392682    -9153.19831798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1933.48785685
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.72308338 eV

  energy without entropy =     -257.72308338  energy(sigma->0) =     -257.72308338


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




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


    POTLOK:  cpu time      2.0159: real time      2.0267
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     53.5574: real time     53.9775
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4214: real time      4.4496
    MIXING:  cpu time      0.0712: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time     60.0726: real time     60.5323

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.7717585E+01  (-0.1835157E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.8340865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009954      0.000000     -0.477911 electrons x Angstroem
 Tr[quadrupol]     -1426.845342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087859 eV
 added-field ion interaction         11.488830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16308E+01    rms(broyden)= 0.16308E+01
  rms(prec ) = 0.16580E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9678
  1.2130  1.2130  0.7225  0.7225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.84550387
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80876.12054714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       415.09143910
  PAW double counting   =      9398.72395457    -9422.99553183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1834.61472785
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.00549848 eV

  energy without entropy =     -250.00549848  energy(sigma->0) =     -250.00549848


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




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


    POTLOK:  cpu time      2.0267: real time      2.0391
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.8427: real time     54.2680
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3784: real time      4.4108
    MIXING:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     60.3285: real time     60.7989

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.7008988E+01  (-0.1861807E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.6157669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.971720      0.000000     -0.459819 electrons x Angstroem
 Tr[quadrupol]     -1433.387678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081333 eV
 added-field ion interaction         11.053895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75028E+00    rms(broyden)= 0.75027E+00
  rms(prec ) = 0.77446E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0381
  1.3504  1.3504  0.8797  0.8797  0.7306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.41709537
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81021.30665381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.55017395
  PAW double counting   =      9957.49590041    -9982.57253833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1689.64489924
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.99651085 eV

  energy without entropy =     -242.99651085  energy(sigma->0) =     -242.99651085


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




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


    POTLOK:  cpu time      2.0443: real time      2.0548
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     54.4718: real time     54.8977
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.4125: real time      4.4440
    MIXING:  cpu time      0.0741: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time     61.0089: real time     61.4772

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2104481E+01  (-0.5940101E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5107218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.941648      0.000000     -0.445588 electrons x Angstroem
 Tr[quadrupol]     -1436.786922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076376 eV
 added-field ion interaction         10.711804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42587E+00    rms(broyden)= 0.42587E+00
  rms(prec ) = 0.44997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1490
  1.6679  1.6679  0.9605  0.9605  0.8185  0.8185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.07996010
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81076.46689226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.69373563
  PAW double counting   =     10439.91261264   -10465.11376629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1635.06209069
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.89203007 eV

  energy without entropy =     -240.89203007  energy(sigma->0) =     -240.89203007


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




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


    POTLOK:  cpu time      2.0409: real time      2.0514
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     58.8490: real time     59.2676
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3816: real time      4.4062
    MIXING:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     65.3531: real time     65.8073

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1113441E+01  (-0.3582770E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5797817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943691      0.000000     -0.446555 electrons x Angstroem
 Tr[quadrupol]     -1437.478327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076708 eV
 added-field ion interaction         10.735051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24236E+00    rms(broyden)= 0.24236E+00
  rms(prec ) = 0.27040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  1.4197  1.4197  1.2362  1.2362  0.8782  0.8782  0.7440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.10287558
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81062.10794668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.68182481
  PAW double counting   =     10659.66167442   -10684.58927620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1647.59215215
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.77858943 eV

  energy without entropy =     -239.77858943  energy(sigma->0) =     -239.77858943


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




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


    POTLOK:  cpu time      2.0409: real time      2.0518
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     54.3300: real time     54.7942
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3891: real time      4.4152
    MIXING:  cpu time      0.0779: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time     60.8438: real time     61.3453

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.4158938E+00  (-0.7087893E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5430699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965689      0.000000     -0.456965 electrons x Angstroem
 Tr[quadrupol]     -1438.932310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080326 eV
 added-field ion interaction         10.985289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14344E+00    rms(broyden)= 0.14344E+00
  rms(prec ) = 0.17918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  1.8418  1.8418  1.2555  1.2555  0.8998  0.8998  0.7982  0.7982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.34949572
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.12481507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98205412
  PAW double counting   =     10756.75769985   -10781.79820844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1625.59333262
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.36269564 eV

  energy without entropy =     -239.36269564  energy(sigma->0) =     -239.36269564


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




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


    POTLOK:  cpu time      2.0388: real time      2.0509
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.8785: real time     54.2950
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3740: real time      4.4009
    MIXING:  cpu time      0.0788: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     60.3759: real time     60.8320

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4376160E+00  (-0.1731378E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5329989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014203      0.000000     -0.479921 electrons x Angstroem
 Tr[quadrupol]     -1440.389257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088600 eV
 added-field ion interaction         11.537161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93656E-01    rms(broyden)= 0.93655E-01
  rms(prec ) = 0.13467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2344
  2.1948  2.1948  1.2184  1.2184  0.8988  0.8988  0.8645  0.8645  0.7564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.89309358
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.17713137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19077117
  PAW double counting   =     10780.71813172   -10805.72972092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.88463463
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.92507964 eV

  energy without entropy =     -238.92507964  energy(sigma->0) =     -238.92507964


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




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


    POTLOK:  cpu time      2.0312: real time      2.0452
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     54.8619: real time     55.2845
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4023: real time      4.4275
    MIXING:  cpu time      0.0832: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time     61.3846: real time     61.8468

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.3284389E+00  (-0.2267176E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5343858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058405      0.000000     -0.500838 electrons x Angstroem
 Tr[quadrupol]     -1441.700014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096491 eV
 added-field ion interaction         12.039980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63274E-01    rms(broyden)= 0.63274E-01
  rms(prec ) = 0.10780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2032
  2.2823  2.2823  1.2407  1.2407  0.9113  0.9113  0.8060  0.8060  0.7755  0.7755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.38802233
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.57948099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20062233
  PAW double counting   =     10813.82962397   -10838.78911954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.71071965
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.59664075 eV

  energy without entropy =     -238.59664075  energy(sigma->0) =     -238.59664075


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




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


    POTLOK:  cpu time      2.0312: real time      2.0420
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.2759: real time     50.6851
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3843: real time      4.4159
    MIXING:  cpu time      0.0858: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time     56.7833: real time     57.2355

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1857420E+00  (-0.1769054E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5334740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.105724      0.000000     -0.523229 electrons x Angstroem
 Tr[quadrupol]     -1442.943636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105312 eV
 added-field ion interaction         12.578270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54461E-01    rms(broyden)= 0.54461E-01
  rms(prec ) = 0.97091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2327
  2.4580  2.4580  1.3015  1.3015  0.9497  0.9497  0.8371  0.8371  0.9157  0.7758
  0.7758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.91749124
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.62183328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.31883620
  PAW double counting   =     10812.52737368   -10837.48018135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1611.13699609
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.41089879 eV

  energy without entropy =     -238.41089879  energy(sigma->0) =     -238.41089879


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




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


    POTLOK:  cpu time      2.0236: real time      2.0382
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     56.4733: real time     56.9386
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3911: real time      4.4179
    MIXING:  cpu time      0.0894: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     62.9833: real time     63.4904

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2729068E+00  (-0.6124016E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5287890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.193635      0.000000     -0.564829 electrons x Angstroem
 Tr[quadrupol]     -1445.076573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122723 eV
 added-field ion interaction         13.578306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40921E-01    rms(broyden)= 0.40921E-01
  rms(prec ) = 0.82784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3224
  2.7333  2.7333  1.4143  1.4143  1.1375  1.1375  1.0454  1.0454  0.8471  0.8471
  0.7567  0.7567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.90011592
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.16280732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.38988201
  PAW double counting   =     10798.92037236   -10823.85683329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1605.39313248
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.13799200 eV

  energy without entropy =     -238.13799200  energy(sigma->0) =     -238.13799200


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




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


    POTLOK:  cpu time      2.0240: real time      2.0357
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.1513: real time     50.5329
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3731: real time      4.4024
    MIXING:  cpu time      0.0914: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time     56.6458: real time     57.0691

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2655712E+00  (-0.1427272E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5212232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310369      0.000000     -0.620067 electrons x Angstroem
 Tr[quadrupol]     -1447.969083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147900 eV
 added-field ion interaction         14.906220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37570E-01    rms(broyden)= 0.37570E-01
  rms(prec ) = 0.72111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3574
  3.0755  3.0755  1.5237  1.5237  1.1438  1.1438  1.0695  1.0695  0.8470  0.8470
  0.7876  0.7698  0.7698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.20285240
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.50532750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.53383046
  PAW double counting   =     10795.00330907   -10819.92831629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1597.24317978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.87242084 eV

  energy without entropy =     -237.87242084  energy(sigma->0) =     -237.87242084


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




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


    POTLOK:  cpu time      2.0168: real time      2.0289
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.4101: real time     52.7968
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4117: real time      4.4383
    MIXING:  cpu time      0.0964: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time     58.9410: real time     59.3670

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2127404E+00  (-0.1708261E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5169378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444592      0.000000     -0.683582 electrons x Angstroem
 Tr[quadrupol]     -1451.169990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179752 eV
 added-field ion interaction         16.433094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28998E-01    rms(broyden)= 0.28998E-01
  rms(prec ) = 0.58764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4638
  4.7725  2.8043  2.0088  1.1735  1.1735  1.2275  1.2275  0.9559  0.9559  1.0399
  0.8232  0.8232  0.7536  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69787525
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.70142624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.49414407
  PAW double counting   =     10794.40022437   -10819.29993673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1591.31497195
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65968044 eV

  energy without entropy =     -237.65968044  energy(sigma->0) =     -237.65968044


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




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


    POTLOK:  cpu time      2.0148: real time      2.0256
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     50.5635: real time     50.9631
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4556: real time      4.4812
    MIXING:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     57.1402: real time     57.5767

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2957251E-01  (-0.1526810E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4485145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.629335      0.000000     -0.771002 electrons x Angstroem
 Tr[quadrupol]     -1455.529546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228667 eV
 added-field ion interaction         18.534650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33838E+00    rms(broyden)= 0.33838E+00
  rms(prec ) = 0.40712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3639
  4.7308  2.8831  1.8734  1.1742  1.1742  1.2392  1.2392  0.9628  0.9628  1.0533
  0.8221  0.8221  0.7546  0.7546  0.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.75051618
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.85777090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.41106378
  PAW double counting   =     10799.62540609   -10824.49528322
  entropy T*S    EENTRO =        -0.00531588
  eigenvalues    EBANDS =     -1584.12313478
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63010793 eV

  energy without entropy =     -237.62479204  energy(sigma->0) =     -237.62744998


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




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


    POTLOK:  cpu time      2.0210: real time      2.0315
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.6313: real time     46.9808
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4352: real time      4.4687
    MIXING:  cpu time      0.1011: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     53.1946: real time     53.5889

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1260523E+00  (-0.4946502E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5209571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.528939      0.000000     -0.723495 electrons x Angstroem
 Tr[quadrupol]     -1454.085578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201355 eV
 added-field ion interaction         17.392594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28445E-01    rms(broyden)= 0.28424E-01
  rms(prec ) = 0.50744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4079
  4.8112  3.2016  2.2370  1.4469  1.4469  1.1556  1.1556  0.9970  0.9970  1.0748
  0.8382  0.8382  0.7757  0.7547  0.7547  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.63577136
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.21703346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.35215842
  PAW double counting   =     10797.96207295   -10822.83118102
  entropy T*S    EENTRO =        -0.00017068
  eigenvalues    EBANDS =     -1585.47008398
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50405561 eV

  energy without entropy =     -237.50388493  energy(sigma->0) =     -237.50397027


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




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


    POTLOK:  cpu time      2.0174: real time      2.0307
    SETDIJ:  cpu time      0.0055: real time      0.0058
     EDDAV:  cpu time     51.7684: real time     52.1699
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4098: real time      4.4366
    MIXING:  cpu time      0.1077: real time      0.1082
    --------------------------------------------
      LOOP:  cpu time     58.3093: real time     58.7518

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1086596E-01  (-0.5982489E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5012945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.511952      0.000000     -0.715456 electrons x Angstroem
 Tr[quadrupol]     -1454.584871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196906 eV
 added-field ion interaction         17.199349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81691E-01    rms(broyden)= 0.81691E-01
  rms(prec ) = 0.98872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3840
  4.6764  3.5771  2.2970  1.5487  1.5487  1.1465  1.1465  1.0453  1.0453  1.0056
  0.8444  0.8444  0.8047  0.7289  0.7289  0.4998  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.44697585
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.23866251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.34946366
  PAW double counting   =     10801.97718115   -10826.85385440
  entropy T*S    EENTRO =        -0.00402243
  eigenvalues    EBANDS =     -1582.23468177
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49318965 eV

  energy without entropy =     -237.48916722  energy(sigma->0) =     -237.49117843


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




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


    POTLOK:  cpu time      2.0150: real time      2.0259
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.7446: real time     49.6722
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4055: real time      4.4322
    MIXING:  cpu time      0.1115: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time     55.2825: real time     56.2481

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2778390E-02  (-0.9607701E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5215198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392905      0.000000     -0.659124 electrons x Angstroem
 Tr[quadrupol]     -1453.610024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167119 eV
 added-field ion interaction         15.845127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23049E-01    rms(broyden)= 0.23047E-01
  rms(prec ) = 0.45907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4846
  6.2601  3.9435  2.2813  1.7328  1.7328  1.1683  1.1683  1.0178  1.0178  1.0200
  0.8411  0.8411  0.8133  0.8133  0.7825  0.7825  0.4670  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12254025
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.29041271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.34957307
  PAW double counting   =     10803.16688188   -10828.04808267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1579.86087866
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49596804 eV

  energy without entropy =     -237.49596804  energy(sigma->0) =     -237.49596804


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




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


    POTLOK:  cpu time      2.0208: real time      2.0343
    SETDIJ:  cpu time      0.0055: real time      0.0058
     EDDAV:  cpu time     50.8661: real time     51.2708
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3815: real time      4.4067
    MIXING:  cpu time      0.1155: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     57.3898: real time     57.8342

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3027344E-02  (-0.6872645E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5189718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.261929      0.000000     -0.597146 electrons x Angstroem
 Tr[quadrupol]     -1452.933038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137168 eV
 added-field ion interaction         14.355194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26566E-01    rms(broyden)= 0.26566E-01
  rms(prec ) = 0.45453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5103
  7.1520  4.0412  2.0684  1.5698  1.5698  1.6003  1.1650  1.1650  1.0114  1.0114
  0.9501  0.9501  0.8303  0.8303  0.7581  0.7365  0.7365  0.5101  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.66255910
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.51620274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.35124833
  PAW double counting   =     10803.42614517   -10828.31555106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1574.16555030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49294070 eV

  energy without entropy =     -237.49294070  energy(sigma->0) =     -237.49294070


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




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


    POTLOK:  cpu time      2.0066: real time      2.0176
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     53.3393: real time     53.7465
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4182: real time      4.4463
    MIXING:  cpu time      0.1214: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time     59.8914: real time     60.3384

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.6614905E-02  (-0.7276794E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5193835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119380      0.000000     -0.529691 electrons x Angstroem
 Tr[quadrupol]     -1451.491290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107929 eV
 added-field ion interaction         12.733608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26513E-01    rms(broyden)= 0.26513E-01
  rms(prec ) = 0.43118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5711
  7.7734  4.6473  2.0225  2.0225  1.5932  1.5932  1.1804  1.1804  1.0424  1.0424
  1.0344  1.0344  0.8246  0.8246  0.7822  0.7822  0.7989  0.7067  0.4968  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.07021195
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.48319630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.28347959
  PAW double counting   =     10804.56299850   -10829.44450300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1569.55295714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49955560 eV

  energy without entropy =     -237.49955560  energy(sigma->0) =     -237.49955560


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




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


    POTLOK:  cpu time      2.0077: real time      2.0189
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.0597: real time     49.4298
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3847: real time      4.4104
    MIXING:  cpu time      0.1257: real time      0.1267
    --------------------------------------------
      LOOP:  cpu time     55.5836: real time     55.9916

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4268859E-01  (-0.5709242E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5196199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.874446      0.000000     -0.413788 electrons x Angstroem
 Tr[quadrupol]     -1448.007131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065864 eV
 added-field ion interaction          9.947340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26758E-01    rms(broyden)= 0.26758E-01
  rms(prec ) = 0.40550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  9.5211  4.6551  2.4775  2.0348  1.5603  1.5603  1.1464  1.1464  1.0959  1.0959
  1.1290  1.1290  0.8275  0.8275  0.8793  0.8793  0.7977  0.7423  0.7423  0.5028
  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.32600875
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81146.36076331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.26481202
  PAW double counting   =     10807.09220149   -10831.97506086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1561.95385310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54224419 eV

  energy without entropy =     -237.54224419  energy(sigma->0) =     -237.54224419


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




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


    POTLOK:  cpu time      2.0008: real time      2.0120
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.1672: real time     48.5263
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4098: real time      4.4364
    MIXING:  cpu time      0.1317: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     54.7153: real time     55.1130

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2782228E-01  (-0.4448515E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5177566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.713967      0.000000     -0.337849 electrons x Angstroem
 Tr[quadrupol]     -1444.604460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.043907 eV
 added-field ion interaction          8.121793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27938E-01    rms(broyden)= 0.27938E-01
  rms(prec ) = 0.38996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
 11.9132  4.8505  2.5154  2.5154  1.7391  1.7391  1.1566  1.1566  1.0436  1.0436
  1.2133  1.2133  1.0148  1.0148  0.8266  0.8266  0.8177  0.7609  0.7609  0.7296
  0.5016  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.52241843
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81151.17362961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.29320164
  PAW double counting   =     10807.15030192   -10832.03415526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1555.39261440
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57006648 eV

  energy without entropy =     -237.57006648  energy(sigma->0) =     -237.57006648


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




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


    POTLOK:  cpu time      2.0045: real time      2.0152
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.3143: real time     50.8714
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3842: real time      4.4094
    MIXING:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time     56.8443: real time     57.4381

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1706328E-02  (-0.4532625E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5155448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.650892      0.000000     -0.308002 electrons x Angstroem
 Tr[quadrupol]     -1440.260424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036492 eV
 added-field ion interaction          7.404283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25744E-01    rms(broyden)= 0.25744E-01
  rms(prec ) = 0.35436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8917
 14.3577  4.7330  2.6196  2.6196  1.9058  1.9058  1.4650  1.4650  1.1471  1.1471
  1.0284  1.0284  0.9624  0.9624  0.8264  0.8264  0.8692  0.8219  0.7520  0.7520
  0.7721  0.5017  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.81232307
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81153.69686442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.30307288
  PAW double counting   =     10805.68111897   -10830.56605287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.16636858
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56836015 eV

  energy without entropy =     -237.56836015  energy(sigma->0) =     -237.56836015


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




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


    POTLOK:  cpu time      2.0089: real time      2.0201
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.5587: real time     50.9422
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4346: real time      4.4697
    MIXING:  cpu time      0.1416: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time     57.1497: real time     57.5806

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2092242E-01  (-0.3635424E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5156038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.665206      0.000000     -0.314776 electrons x Angstroem
 Tr[quadrupol]     -1437.360404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038115 eV
 added-field ion interaction          7.567113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22521E-01    rms(broyden)= 0.22521E-01
  rms(prec ) = 0.31963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9424
 15.5171  5.0370  2.6987  2.6987  2.1265  2.1265  1.5436  1.5436  1.1493  1.1493
  1.0444  1.0444  1.0024  1.0024  0.8169  0.8169  0.8634  0.8634  0.7545  0.7545
  0.7611  0.7611  0.5017  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.97353069
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81154.00915293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.28936610
  PAW double counting   =     10806.00430169   -10830.88521581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1551.98467828
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54743773 eV

  energy without entropy =     -237.54743773  energy(sigma->0) =     -237.54743773


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




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


    POTLOK:  cpu time      2.0093: real time      2.0248
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.7751: real time     49.1564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5173: real time      4.5427
    MIXING:  cpu time      0.1490: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time     55.4566: real time     55.8799

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3713146E-01  (-0.5512572E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5065118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.725271      0.000000     -0.343199 electrons x Angstroem
 Tr[quadrupol]     -1432.949764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045309 eV
 added-field ion interaction          8.250393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89171E-01    rms(broyden)= 0.89171E-01
  rms(prec ) = 0.10160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8650
 15.4389  5.0569  2.7516  2.7516  2.0539  2.0539  1.5702  1.5702  1.1518  1.1518
  1.0450  1.0450  1.0136  1.0136  0.8171  0.8171  0.8578  0.8578  0.7528  0.7528
  0.7561  0.7561  0.5017  0.0401  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.64961684
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81154.26915695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.28769988
  PAW double counting   =     10806.64329949   -10831.52157106
  entropy T*S    EENTRO =        -0.00678093
  eigenvalues    EBANDS =     -1552.35782433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51030627 eV

  energy without entropy =     -237.50352534  energy(sigma->0) =     -237.50691580


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




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


    POTLOK:  cpu time      2.0116: real time      2.0240
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.9075: real time     47.2974
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5139: real time      4.5476
    MIXING:  cpu time      0.1568: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     53.5961: real time     54.0330

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7686334E-02  (-0.1877513E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5136251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.737681      0.000000     -0.349071 electrons x Angstroem
 Tr[quadrupol]     -1433.536421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046873 eV
 added-field ion interaction          8.391556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12657E-01    rms(broyden)= 0.12654E-01
  rms(prec ) = 0.21543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8829
 15.9092  5.0417  3.1528  3.1528  2.2809  1.9580  1.5771  1.5771  1.1583  1.1583
  1.0659  1.0659  1.0646  1.0646  0.8788  0.8788  0.8213  0.8213  0.7519  0.7519
  0.7856  0.7256  0.7256  0.5017  0.0458  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.78921631
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81153.58949256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.28415066
  PAW double counting   =     10806.64815464   -10831.52807080
  entropy T*S    EENTRO =        -0.00170697
  eigenvalues    EBANDS =     -1553.16928201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50261994 eV

  energy without entropy =     -237.50091296  energy(sigma->0) =     -237.50176645


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




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


    POTLOK:  cpu time      2.0067: real time      2.0181
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5834: real time     47.9561
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5133: real time      4.5389
    MIXING:  cpu time      0.1613: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time     54.2707: real time     54.6814

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.9303250E-01  (-0.1333234E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4667420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.842887      0.000000     -0.398855 electrons x Angstroem
 Tr[quadrupol]     -1430.683661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061196 eV
 added-field ion interaction          9.588339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70544E+00    rms(broyden)= 0.70544E+00
  rms(prec ) = 0.82319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
 15.9126  5.0771  3.2365  3.2365  2.2138  1.9917  1.5757  1.5757  1.1594  1.1594
  1.0681  1.0681  1.0689  1.0689  0.8825  0.8825  0.8232  0.8232  0.7538  0.7538
  0.7967  0.7305  0.7305  0.5018  0.0098  0.0481  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.97167632
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81152.80546549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27934488
  PAW double counting   =     10807.63893101   -10832.51559327
  entropy T*S    EENTRO =        -0.01163764
  eigenvalues    EBANDS =     -1555.21731904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.59565244 eV

  energy without entropy =     -237.58401479  energy(sigma->0) =     -237.58983362


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




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


    POTLOK:  cpu time      2.0088: real time      2.0202
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.8187: real time     48.2030
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5265: real time      4.5550
    MIXING:  cpu time      0.1677: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time     54.5281: real time     54.9532

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.8576633E-01  (-0.6606944E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4827351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.855021      0.000000     -0.404597 electrons x Angstroem
 Tr[quadrupol]     -1430.489961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062970 eV
 added-field ion interaction          9.726376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47937E+00    rms(broyden)= 0.47937E+00
  rms(prec ) = 0.55191E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
 15.9610  5.0624  3.2723  3.2723  2.2572  1.9360  1.5840  1.5840  1.1606  1.1606
  1.0709  1.0709  1.0802  1.0802  0.8815  0.8815  0.8231  0.8231  0.7571  0.7571
  0.7808  0.7358  0.7358  0.5018  0.0296  0.0296  0.0490  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.10793808
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81152.00483323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27737511
  PAW double counting   =     10807.80997361   -10832.68752856
  entropy T*S    EENTRO =        -0.01461861
  eigenvalues    EBANDS =     -1556.06260331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50988610 eV

  energy without entropy =     -237.49526749  energy(sigma->0) =     -237.50257680


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




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


    POTLOK:  cpu time      2.0054: real time      2.0183
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     52.3268: real time     52.8504
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5088: real time      4.5363
    MIXING:  cpu time      0.1743: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time     59.0216: real time     59.5866

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.8325722E-02  (-0.6066714E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4793711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857657      0.000000     -0.405844 electrons x Angstroem
 Tr[quadrupol]     -1430.617447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063359 eV
 added-field ion interaction          9.756360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52266E+00    rms(broyden)= 0.52266E+00
  rms(prec ) = 0.60405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7067
 15.9403  5.0573  3.2717  3.2717  2.2752  1.9255  1.5855  1.5855  1.1603  1.1603
  1.0702  1.0702  1.0803  1.0803  0.8840  0.8840  0.8230  0.8230  0.7558  0.7558
  0.7803  0.7353  0.7353  0.5017  0.0885  0.0885  0.0190  0.0462  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.13753300
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81152.13617108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27689464
  PAW double counting   =     10807.90912541   -10832.78707266
  entropy T*S    EENTRO =        -0.01488277
  eigenvalues    EBANDS =     -1555.96804917
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51821183 eV

  energy without entropy =     -237.50332906  energy(sigma->0) =     -237.51077044


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




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


    POTLOK:  cpu time      2.0026: real time      2.0175
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.8537: real time     51.2460
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5385: real time      4.5649
    MIXING:  cpu time      0.1826: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time     57.5834: real time     58.0179

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2283923E-01  (-0.1947790E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4722962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866049      0.000000     -0.409815 electrons x Angstroem
 Tr[quadrupol]     -1430.748359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064605 eV
 added-field ion interaction          9.851820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61578E+00    rms(broyden)= 0.61578E+00
  rms(prec ) = 0.71561E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6713
 15.9373  5.0590  3.2989  3.2989  2.1870  2.0235  1.5783  1.5783  1.1615  1.1615
  1.0687  1.0687  1.0700  1.0700  0.8849  0.8849  0.8241  0.8241  0.7577  0.7577
  0.7866  0.7339  0.7339  0.5018  0.2914  0.2914  0.1997  0.0197  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.23174778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81152.16042256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27627569
  PAW double counting   =     10808.01885369   -10832.89647885
  entropy T*S    EENTRO =        -0.01375497
  eigenvalues    EBANDS =     -1556.06168263
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54105105 eV

  energy without entropy =     -237.52729609  energy(sigma->0) =     -237.53417357


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




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


    POTLOK:  cpu time      2.0449: real time      2.0595
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     49.3482: real time     49.7341
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5039: real time      4.5405
    MIXING:  cpu time      0.1896: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time     56.0926: real time     56.5310

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3122910E-01  (-0.4195161E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4799429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.876276      0.000000     -0.414654 electrons x Angstroem
 Tr[quadrupol]     -1431.170919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066140 eV
 added-field ion interaction          9.968158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48005E+00    rms(broyden)= 0.48005E+00
  rms(prec ) = 0.55417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6204
 15.9075  5.0647  3.2897  3.2897  2.2017  2.0085  1.5752  1.5752  1.1630  1.1630
  1.0703  1.0703  1.0705  1.0705  0.8829  0.8829  0.8242  0.8242  0.7584  0.7584
  0.7884  0.7306  0.7306  0.5018  0.3203  0.3203  0.1847  0.0992  0.0197  0.0460
  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.34655037
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81151.58695460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.26779220
  PAW double counting   =     10807.78432663   -10832.66163460
  entropy T*S    EENTRO =        -0.01475029
  eigenvalues    EBANDS =     -1556.70956246
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50982195 eV

  energy without entropy =     -237.49507166  energy(sigma->0) =     -237.50244681


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




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


    POTLOK:  cpu time      2.0073: real time      2.0208
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.9484: real time     50.3649
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5378: real time      4.5680
    MIXING:  cpu time      0.1942: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time     56.6940: real time     57.1568

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5523993E-01  (-0.4009953E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5063420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887963      0.000000     -0.420185 electrons x Angstroem
 Tr[quadrupol]     -1432.427166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067916 eV
 added-field ion interaction         10.101107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89779E-01    rms(broyden)= 0.89767E-01
  rms(prec ) = 0.10237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6620
 16.0803  5.2822  3.9149  3.9149  2.0543  2.0543  1.5673  1.5673  1.2602  1.2602
  1.1130  1.1130  1.0465  1.0465  0.9129  0.9129  0.8161  0.8161  0.8347  0.8347
  0.7544  0.7544  0.7323  0.7323  0.5019  0.3453  0.3453  0.2553  0.2553  0.0197
  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.47772360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81150.47763299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.25616124
  PAW double counting   =     10807.91419535   -10832.79303029
  entropy T*S    EENTRO =        -0.00636067
  eigenvalues    EBANDS =     -1557.89004907
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45458203 eV

  energy without entropy =     -237.44822135  energy(sigma->0) =     -237.45140169


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




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


    POTLOK:  cpu time      2.0036: real time      2.0162
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.5464: real time     47.9239
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5158: real time      4.5429
    MIXING:  cpu time      0.2051: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time     54.2772: real time     54.6952

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.8016441E-02  (-0.3492567E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4923732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.969356      0.000000     -0.458700 electrons x Angstroem
 Tr[quadrupol]     -1430.810524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080937 eV
 added-field ion interaction         11.027003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24070E+00    rms(broyden)= 0.24070E+00
  rms(prec ) = 0.27520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6526
 15.9829  5.4368  4.0250  4.0250  2.0340  2.0340  1.5573  1.5573  1.3717  1.3717
  1.1375  1.1375  1.0099  1.0099  1.0055  1.0055  0.8592  0.8592  0.8143  0.8143
  0.7870  0.7448  0.7448  0.6936  0.6936  0.5020  0.3625  0.3625  0.2451  0.2451
  0.0197  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.39059809
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81149.08353397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.25004615
  PAW double counting   =     10807.96039671   -10832.83941662
  entropy T*S    EENTRO =        -0.00824387
  eigenvalues    EBANDS =     -1560.18082289
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44656559 eV

  energy without entropy =     -237.43832172  energy(sigma->0) =     -237.44244365


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




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


    POTLOK:  cpu time      2.0068: real time      2.0180
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.7595: real time     50.2440
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5219: real time      4.5549
    MIXING:  cpu time      0.2119: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     56.5060: real time     57.0358

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2193262E-01  (-0.2505775E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5056351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982583      0.000000     -0.464959 electrons x Angstroem
 Tr[quadrupol]     -1431.147751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083161 eV
 added-field ion interaction         11.177469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84401E-01    rms(broyden)= 0.84399E-01
  rms(prec ) = 0.96205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7045
 16.1520  6.3358  4.9205  4.9205  2.2266  1.7034  1.7034  1.4715  1.4715  1.2297
  1.1372  1.1372  1.0341  1.0341  1.0529  1.0529  0.8770  0.8770  0.8222  0.8222
  0.3610  0.3610  0.7932  0.7354  0.7354  0.6608  0.6608  0.5025  0.5721  0.2418
  0.2418  0.0197  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.53884044
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81148.30530623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24348487
  PAW double counting   =     10807.53138878   -10832.41065498
  entropy T*S    EENTRO =        -0.00591199
  eigenvalues    EBANDS =     -1561.08088466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42463297 eV

  energy without entropy =     -237.41872098  energy(sigma->0) =     -237.42167698


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




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


    POTLOK:  cpu time      2.0040: real time      2.0158
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.1445: real time     48.5211
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5097: real time      4.5387
    MIXING:  cpu time      0.2209: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time     54.8851: real time     55.3047

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3840364E-01  (-0.2537477E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062013      0.000000     -0.502545 electrons x Angstroem
 Tr[quadrupol]     -1428.638515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097150 eV
 added-field ion interaction         12.081032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39454E+00    rms(broyden)= 0.39454E+00
  rms(prec ) = 0.45452E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7164
 15.7401  7.1570  4.9060  4.9060  2.1051  1.6290  1.6290  1.6903  1.6903  1.4375
  1.3463  1.3463  1.1060  1.1060  1.0835  1.0835  0.8870  0.8870  0.8201  0.8201
  0.7935  0.7935  0.7801  0.7317  0.7317  0.6854  0.3630  0.3630  0.5021  0.3653
  0.2415  0.2415  0.0197  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.42841516
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81147.51755401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24564263
  PAW double counting   =     10806.92692034   -10831.80423315
  entropy T*S    EENTRO =        -0.00960978
  eigenvalues    EBANDS =     -1562.79702860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46303661 eV

  energy without entropy =     -237.45342683  energy(sigma->0) =     -237.45823172


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




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


    POTLOK:  cpu time      2.0031: real time      2.0198
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     49.3001: real time     49.7245
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.5534: real time      4.5796
    MIXING:  cpu time      0.2295: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time     56.0928: real time     56.5613

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2217929E-01  (-0.1276434E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4835185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057020      0.000000     -0.500182 electrons x Angstroem
 Tr[quadrupol]     -1428.448421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096238 eV
 added-field ion interaction         12.024225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31509E+00    rms(broyden)= 0.31509E+00
  rms(prec ) = 0.36184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7129
 12.9133 10.8479  4.9802  4.9802  2.2480  1.7962  1.7962  1.6898  1.6898  1.3237
  1.3237  1.1266  1.1266  1.0736  1.0736  1.1840  0.9042  0.9042  0.8224  0.8224
  0.7413  0.7413  0.7563  0.7563  0.7225  0.7136  0.3627  0.3627  0.5043  0.4568
  0.2423  0.2423  0.3305  0.0197  0.0460  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.37251910
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81147.15060912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24046192
  PAW double counting   =     10806.00721955   -10830.88380845
  entropy T*S    EENTRO =        -0.00842471
  eigenvalues    EBANDS =     -1563.08262640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44085732 eV

  energy without entropy =     -237.43243261  energy(sigma->0) =     -237.43664496


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




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


    POTLOK:  cpu time      1.9933: real time      2.0052
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.5309: real time     50.9320
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5012: real time      4.5265
    MIXING:  cpu time      0.2384: real time      0.2395
    --------------------------------------------
      LOOP:  cpu time     57.2698: real time     57.7092

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1267569E-01  (-0.2745566E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4847865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.093624      0.000000     -0.517503 electrons x Angstroem
 Tr[quadrupol]     -1428.278417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103019 eV
 added-field ion interaction         12.440619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30126E+00    rms(broyden)= 0.30126E+00
  rms(prec ) = 0.34436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
 12.6261 12.6261  5.0662  5.0662  2.1564  2.0000  2.0000  1.6379  1.6379  1.4195
  1.2621  1.2621  1.1210  1.1210  1.0779  1.0779  0.3625  0.3625  0.9109  0.9109
  0.8204  0.8204  0.7603  0.7603  0.7453  0.7086  0.7086  0.5828  0.5828  0.6098
  0.5022  0.3418  0.2424  0.2424  0.0197  0.0401  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.78213269
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.86741730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22779785
  PAW double counting   =     10805.44500733   -10830.31976094
  entropy T*S    EENTRO =        -0.00816889
  eigenvalues    EBANDS =     -1564.75218317
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42818163 eV

  energy without entropy =     -237.42001274  energy(sigma->0) =     -237.42409719


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




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


    POTLOK:  cpu time      2.0004: real time      2.0116
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.2298: real time     47.5807
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5273: real time      4.5569
    MIXING:  cpu time      0.2449: real time      0.2461
    --------------------------------------------
      LOOP:  cpu time     54.0084: real time     54.4014

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3248416E-01  (-0.2868422E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5011160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099336      0.000000     -0.520206 electrons x Angstroem
 Tr[quadrupol]     -1427.825774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104098 eV
 added-field ion interaction         12.505597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12534E+00    rms(broyden)= 0.12534E+00
  rms(prec ) = 0.14183E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8962
 15.8547 15.8547  4.8200  4.8200  2.3785  2.2249  2.2249  1.7368  1.7368  1.2997
  1.2997  1.1456  1.1456  1.0398  1.0398  0.3626  0.3626  1.1257  0.9717  0.9717
  0.8535  0.8535  0.8284  0.8284  0.7570  0.7570  0.7320  0.7320  0.6406  0.6406
  0.5941  0.5018  0.2424  0.2424  0.0197  0.0460  0.0401  0.3322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.84603128
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.39308212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20316518
  PAW double counting   =     10803.97409852   -10828.84721592
  entropy T*S    EENTRO =        -0.00672687
  eigenvalues    EBANDS =     -1566.23637833
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39569747 eV

  energy without entropy =     -237.38897059  energy(sigma->0) =     -237.39233403


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




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


    POTLOK:  cpu time      2.0018: real time      2.0132
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.3610: real time     47.7544
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4993: real time      4.5256
    MIXING:  cpu time      0.2562: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time     54.1244: real time     54.5566

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.6797456E-02  (-0.1281532E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4946311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.102681      0.000000     -0.521789 electrons x Angstroem
 Tr[quadrupol]     -1426.642809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104733 eV
 added-field ion interaction         12.543647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19683E+00    rms(broyden)= 0.19683E+00
  rms(prec ) = 0.22325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9100
 16.1754 16.1754  5.0018  5.0018  2.3027  2.3027  2.3597  1.7847  1.7847  1.4835
  1.4835  1.1465  1.1465  1.2278  1.0561  1.0561  1.0129  1.0129  0.3626  0.3626
  0.8858  0.8858  0.8204  0.8204  0.7498  0.7498  0.7437  0.7437  0.6444  0.6444
  0.6478  0.5044  0.4947  0.0197  0.0401  0.0460  0.2425  0.2425  0.3237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.88344727
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.02164273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20388633
  PAW double counting   =     10803.39139798   -10828.26357166
  entropy T*S    EENTRO =        -0.00783564
  eigenvalues    EBANDS =     -1566.65258727
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40249492 eV

  energy without entropy =     -237.39465928  energy(sigma->0) =     -237.39857710


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




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


    POTLOK:  cpu time      2.0034: real time      2.0140
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.1225: real time     48.4820
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5320: real time      4.5578
    MIXING:  cpu time      0.2720: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     54.9360: real time     55.3334

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.7571293E-02  (-0.7745104E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5024183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.089491      0.000000     -0.515548 electrons x Angstroem
 Tr[quadrupol]     -1426.405582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102242 eV
 added-field ion interaction         12.393605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11271E+00    rms(broyden)= 0.11271E+00
  rms(prec ) = 0.12703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9498
 17.4904 17.4904  4.9191  4.9191  2.3691  2.1340  2.1340  2.0806  2.0806  1.5144
  1.5144  1.1553  1.1553  1.0672  1.0672  0.3626  0.3626  1.1523  1.0589  1.0589
  0.7278  0.7278  0.8716  0.8716  0.8169  0.8169  0.7540  0.7540  0.7379  0.7057
  0.7057  0.5032  0.4982  0.4982  0.0460  0.0401  0.0197  0.2425  0.2425  0.3257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.73589585
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.53289063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19626208
  PAW double counting   =     10802.59621280   -10827.46780416
  entropy T*S    EENTRO =        -0.00631198
  eigenvalues    EBANDS =     -1566.98069840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39492363 eV

  energy without entropy =     -237.38861165  energy(sigma->0) =     -237.39176764


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




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


    POTLOK:  cpu time      2.0011: real time      2.0116
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.6322: real time     46.9854
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4974: real time      4.5338
    MIXING:  cpu time      0.2749: real time      0.2765
    --------------------------------------------
      LOOP:  cpu time     53.4118: real time     53.8135

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3435996E-02  (-0.4856600E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4990255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.089711      0.000000     -0.515652 electrons x Angstroem
 Tr[quadrupol]     -1425.894471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102283 eV
 added-field ion interaction         12.396112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14648E+00    rms(broyden)= 0.14648E+00
  rms(prec ) = 0.16564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9772
 17.9303 17.9303  4.8712  4.8712  2.8306  2.8306  2.4024  1.9410  1.9410  1.5508
  1.5508  1.2309  1.2309  1.1023  1.1023  1.0664  1.0664  0.3626  0.3626  1.0803
  0.8945  0.8945  0.7898  0.7898  0.8103  0.8103  0.7457  0.7457  0.7489  0.7312
  0.7312  0.6199  0.6199  0.5017  0.4632  0.2425  0.2425  0.0197  0.0401  0.0460
  0.3231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.73836129
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.20303684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19400136
  PAW double counting   =     10802.31210751   -10827.18349822
  entropy T*S    EENTRO =        -0.00721923
  eigenvalues    EBANDS =     -1567.31348629
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39835962 eV

  energy without entropy =     -237.39114039  energy(sigma->0) =     -237.39475001


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




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


    POTLOK:  cpu time      1.9901: real time      2.0025
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.5926: real time     46.9544
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5326: real time      4.5596
    MIXING:  cpu time      0.2913: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     53.4129: real time     53.8159

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2162938E-01  (-0.2064029E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4872288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.095804      0.000000     -0.518535 electrons x Angstroem
 Tr[quadrupol]     -1425.115435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103430 eV
 added-field ion interaction         12.465424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27882E+00    rms(broyden)= 0.27882E+00
  rms(prec ) = 0.31696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9302
 17.9290 17.9290  4.8640  4.8640  2.8274  2.8274  2.4005  1.9409  1.9409  1.5494
  1.5494  1.2315  1.2315  1.1027  1.1027  1.0668  1.0668  1.0827  0.3626  0.3626
  0.8951  0.8951  0.7877  0.7877  0.8104  0.8104  0.7465  0.7465  0.7481  0.7316
  0.7316  0.6201  0.6201  0.5017  0.4658  0.0259  0.0460  0.0401  0.0197  0.2425
  0.2425  0.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.80652608
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.96260912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17869830
  PAW double counting   =     10801.60166705   -10826.47214721
  entropy T*S    EENTRO =        -0.00748997
  eigenvalues    EBANDS =     -1568.62904494
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41998900 eV

  energy without entropy =     -237.41249903  energy(sigma->0) =     -237.41624402


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




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


    POTLOK:  cpu time      1.9777: real time      1.9887
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.6822: real time     50.0670
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5074: real time      4.5326
    MIXING:  cpu time      0.2943: real time      0.2963
    --------------------------------------------
      LOOP:  cpu time     56.4676: real time     56.8905

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9698257E-02  (-0.2560962E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4902221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.105426      0.000000     -0.523088 electrons x Angstroem
 Tr[quadrupol]     -1425.564883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105255 eV
 added-field ion interaction         12.574878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24335E+00    rms(broyden)= 0.24335E+00
  rms(prec ) = 0.27639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9210
 17.8588 17.8588  4.9657  4.9657  2.9281  2.9281  2.4321  1.9511  1.9511  1.5385
  1.5385  1.2171  1.2171  1.0932  1.0932  1.0621  1.0621  0.3626  0.3626  0.6810
  0.6810  1.0713  0.8905  0.8905  0.7613  0.7613  0.8121  0.8121  0.7586  0.7586
  0.7378  0.7365  0.7365  0.5988  0.5988  0.5027  0.5109  0.0460  0.0401  0.0197
  0.2425  0.2425  0.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.91415588
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.26281336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17066582
  PAW double counting   =     10801.68359214   -10826.55439369
  entropy T*S    EENTRO =        -0.00752828
  eigenvalues    EBANDS =     -1569.41838005
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41029075 eV

  energy without entropy =     -237.40276246  energy(sigma->0) =     -237.40652660


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




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


    POTLOK:  cpu time      1.9617: real time      1.9722
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     49.9935: real time     50.3586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5242: real time      4.5535
    MIXING:  cpu time      0.3064: real time      0.3079
    --------------------------------------------
      LOOP:  cpu time     56.7920: real time     57.1984

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5069125E-02  (-0.2966984E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4876227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.116372      0.000000     -0.528268 electrons x Angstroem
 Tr[quadrupol]     -1426.048070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107350 eV
 added-field ion interaction         12.699396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27181E+00    rms(broyden)= 0.27181E+00
  rms(prec ) = 0.30899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8813
 17.8574 17.8574  4.9691  4.9691  2.9322  2.9322  2.4308  1.9495  1.9495  1.5361
  1.5361  1.2172  1.2172  1.0937  1.0937  1.0633  1.0633  0.7217  0.7217  0.3626
  0.3626  1.0727  0.8908  0.8908  0.7594  0.7594  0.8123  0.8123  0.7585  0.7585
  0.7378  0.7364  0.7364  0.6017  0.6017  0.5045  0.5045  0.0197  0.0460  0.0401
  0.0893  0.2425  0.2425  0.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.03657950
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.25313593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16001010
  PAW double counting   =     10801.48170369   -10826.35308867
  entropy T*S    EENTRO =        -0.00754465
  eigenvalues    EBANDS =     -1570.54429471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41535987 eV

  energy without entropy =     -237.40781522  energy(sigma->0) =     -237.41158754


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




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


    POTLOK:  cpu time      1.9582: real time      1.9687
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.4921: real time     52.8889
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5029: real time      4.5313
    MIXING:  cpu time      0.2843: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     59.2436: real time     59.6814

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.5390220E-02  (-0.6989865E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4844815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.135771      0.000000     -0.537447 electrons x Angstroem
 Tr[quadrupol]     -1426.643831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111113 eV
 added-field ion interaction         12.920071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30662E+00    rms(broyden)= 0.30662E+00
  rms(prec ) = 0.34893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
 16.1169 16.1169  4.8382  4.8382  2.5083  2.8093  2.8093  2.6060  1.8969  1.8969
  1.6839  1.6839  0.3601  0.3601  1.3571  1.3571  1.2065  1.2065  0.0172  0.0434
  0.0434  0.8982  0.8982  1.0499  1.0499  0.2508  0.2508  0.6422  0.6422  0.3097
  0.8486  0.8486  0.5275  0.5275  0.5124  0.7762  0.7762  0.7255  0.7255  0.6136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.25349067
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.54714486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15146091
  PAW double counting   =     10801.32009917   -10826.19131185
  entropy T*S    EENTRO =        -0.00788922
  eigenvalues    EBANDS =     -1571.46386569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42075009 eV

  energy without entropy =     -237.41286087  energy(sigma->0) =     -237.41680548


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




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


    POTLOK:  cpu time      1.9590: real time      1.9700
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.5526: real time     47.9136
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5368: real time      4.5638
    MIXING:  cpu time      0.2726: real time      0.2742
    --------------------------------------------
      LOOP:  cpu time     54.3271: real time     54.7277

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.9368911E-02  (-0.9676659E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120543      0.000000     -0.530242 electrons x Angstroem
 Tr[quadrupol]     -1426.337629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108153 eV
 added-field ion interaction         12.746842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25788E+00    rms(broyden)= 0.25788E+00
  rms(prec ) = 0.29299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9785
 16.4624 16.4624  3.5166  4.8377  4.8377  2.9886  2.9886  2.5492  1.7628  1.7628
  1.8112  1.8112  1.3474  1.3474  0.3617  0.3617  1.2304  1.2304  1.0993  1.0993
  0.0156  0.0238  0.0768  0.8934  0.8934  0.2554  0.2554  0.2814  0.6495  0.6495
  0.8489  0.8489  0.4204  0.5310  0.5310  0.5119  0.7523  0.7523  0.7765  0.6418
  0.6418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.08322136
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.72825368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14838265
  PAW double counting   =     10801.07459141   -10825.94530381
  entropy T*S    EENTRO =        -0.00755898
  eigenvalues    EBANDS =     -1571.10087093
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41138118 eV

  energy without entropy =     -237.40382220  energy(sigma->0) =     -237.40760169


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




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


    POTLOK:  cpu time      1.9567: real time      1.9676
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4356: real time     45.7683
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4980: real time      4.5234
    MIXING:  cpu time      0.2849: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     52.1812: real time     52.5517

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1520632E-01  (-0.1029519E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4967420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120112      0.000000     -0.530038 electrons x Angstroem
 Tr[quadrupol]     -1425.943222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108070 eV
 added-field ion interaction         12.741943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17446E+00    rms(broyden)= 0.17446E+00
  rms(prec ) = 0.19712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0243
 17.1345 17.1345  4.6796  5.1532  4.4916  3.1057  3.1057  2.5433  1.9476  1.9476
  1.7716  1.7716  0.3574  0.3574  1.2789  1.2789  1.1242  1.1242  1.1625  1.1625
  0.0164  0.0434  0.0434  0.7509  0.7509  0.9020  0.9020  0.6602  0.6602  0.2501
  0.2501  0.8262  0.8262  0.3071  0.8160  0.8160  0.6842  0.6842  0.5293  0.5293
  0.5115  0.6273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.07840564
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.63291581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15050068
  PAW double counting   =     10801.61148958   -10826.48304758
  entropy T*S    EENTRO =        -0.00753539
  eigenvalues    EBANDS =     -1571.17748278
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39617486 eV

  energy without entropy =     -237.38863947  energy(sigma->0) =     -237.39240716


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




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


    POTLOK:  cpu time      1.9722: real time      1.9828
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9737: real time     50.3619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5065: real time      4.5350
    MIXING:  cpu time      0.2944: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     56.7528: real time     57.1818

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7047570E-02  (-0.9634321E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5014127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.121534      0.000000     -0.530711 electrons x Angstroem
 Tr[quadrupol]     -1425.469297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108345 eV
 added-field ion interaction         12.758121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12455E+00    rms(broyden)= 0.12455E+00
  rms(prec ) = 0.13992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0475
 17.4972 17.4972  5.5698  5.3017  4.3862  3.0801  3.0801  2.5566  2.1700  2.1700
  1.8065  1.8065  0.3693  0.3693  1.2366  1.2366  1.0829  1.0829  0.9719  0.9719
  1.1607  1.1607  0.0166  0.0315  0.0568  0.9434  0.9434  0.2689  0.2689  0.2895
  0.8577  0.8577  0.6358  0.6358  0.5216  0.5216  0.5063  0.5251  0.7497  0.7497
  0.7317  0.7317  0.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.09430907
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.80988436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15583582
  PAW double counting   =     10802.01993476   -10826.89176981
  entropy T*S    EENTRO =        -0.00644047
  eigenvalues    EBANDS =     -1571.01552310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38912729 eV

  energy without entropy =     -237.38268682  energy(sigma->0) =     -237.38590705


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




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


    POTLOK:  cpu time      1.9676: real time      1.9804
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9693: real time     50.3529
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4509: real time      4.4827
    MIXING:  cpu time      0.3080: real time      0.3096
    --------------------------------------------
      LOOP:  cpu time     56.7018: real time     57.1316

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4640921E-02  (-0.8359379E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5039979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.128037      0.000000     -0.533788 electrons x Angstroem
 Tr[quadrupol]     -1425.234952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109605 eV
 added-field ion interaction         12.832089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98441E-01    rms(broyden)= 0.98441E-01
  rms(prec ) = 0.11004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0170
 17.5725 17.5725  5.7030  5.1848  4.5745  3.0568  3.0568  2.5401  2.1788  2.1788
  1.8102  1.8102  0.3519  0.3519  1.2336  1.2336  0.9685  0.9685  1.0719  1.0719
  0.0163  0.0411  0.0411  1.1698  1.1698  0.2282  0.2282  0.9060  0.9060  0.5225
  0.5225  0.8781  0.8781  0.3031  0.6260  0.6260  0.7421  0.7421  0.7510  0.7510
  0.5341  0.5341  0.5125  0.6278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.16701749
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.04390866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16037550
  PAW double counting   =     10802.23303481   -10827.10503754
  entropy T*S    EENTRO =        -0.00576912
  eigenvalues    EBANDS =     -1570.85460966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38448637 eV

  energy without entropy =     -237.37871725  energy(sigma->0) =     -237.38160181


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




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


    POTLOK:  cpu time      1.9874: real time      1.9986
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6572: real time     49.0823
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4825: real time      4.5100
    MIXING:  cpu time      0.2834: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     55.4164: real time     55.8816

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.6316985E-02  (-0.4980730E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5073093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.142842      0.000000     -0.540794 electrons x Angstroem
 Tr[quadrupol]     -1425.426707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112501 eV
 added-field ion interaction         13.000510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67169E-01    rms(broyden)= 0.67169E-01
  rms(prec ) = 0.74388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0026
 14.5170 14.5170  6.4806  4.7118  4.7118  2.5723  2.5723  2.6581  2.6581  1.7374
  1.7374  1.8504  0.3444  0.3444  1.3996  1.3996  1.3125  1.1118  1.1118  1.1999
  1.1999  0.0176  0.0466  0.0336  0.2298  0.2886  0.2886  0.7902  0.7902  0.8237
  0.8237  0.7447  0.7447  0.5644  0.5644  0.4670  0.5613  0.7382  0.7382  0.7013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.33254215
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.16693184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16282234
  PAW double counting   =     10802.46584404   -10827.33820871
  entropy T*S    EENTRO =        -0.00489830
  eigenvalues    EBANDS =     -1570.89374986
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37816938 eV

  energy without entropy =     -237.37327108  energy(sigma->0) =     -237.37572023


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




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


    POTLOK:  cpu time      1.9936: real time      2.0046
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.2082: real time     51.5871
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4587: real time      4.4844
    MIXING:  cpu time      0.2744: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     57.9411: real time     58.3580

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3040761E-02  (-0.2002700E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5059755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.161011      0.000000     -0.549391 electrons x Angstroem
 Tr[quadrupol]     -1425.509966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116106 eV
 added-field ion interaction         13.207185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77042E-01    rms(broyden)= 0.77042E-01
  rms(prec ) = 0.85978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0318
 14.7545 14.7545  6.8784  4.8573  4.8573  3.4317  3.4317  2.3186  2.3186  1.8552
  1.8552  1.9343  0.3496  0.3496  1.4019  1.3764  1.3764  1.2098  1.2098  1.0887
  1.0887  0.0166  0.0412  0.0412  0.2253  0.3027  0.3027  0.7989  0.7989  0.7526
  0.7526  0.8144  0.8144  0.8770  0.4068  0.7090  0.7090  0.5530  0.5530  0.5671
  0.5671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.53561205
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.37371491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16480992
  PAW double counting   =     10802.57027667   -10827.44252455
  entropy T*S    EENTRO =        -0.00530100
  eigenvalues    EBANDS =     -1570.88869761
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37512862 eV

  energy without entropy =     -237.36982762  energy(sigma->0) =     -237.37247812


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




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


    POTLOK:  cpu time      2.0066: real time      2.0178
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.5251: real time     48.8840
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4900: real time      4.5165
    MIXING:  cpu time      0.2837: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     55.3115: real time     55.7096

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.9614990E-02  (-0.1115154E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5125383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.188838      0.000000     -0.562559 electrons x Angstroem
 Tr[quadrupol]     -1426.193790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121739 eV
 added-field ion interaction         13.523742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22241E-01    rms(broyden)= 0.22239E-01
  rms(prec ) = 0.24982E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0285
 14.9173 14.9173  6.9812  4.8001  4.8001  3.7180  3.7180  2.3191  2.3191  1.9278
  1.9278  1.9673  0.3503  0.3503  1.4094  1.3680  1.3680  1.1075  1.1075  1.2057
  1.2057  0.0398  0.0398  0.0171  0.2207  0.3004  0.3004  0.8007  0.8007  0.8207
  0.8207  0.9058  0.7905  0.7905  0.5078  0.5078  0.7480  0.6644  0.6644  0.6529
  0.5440  0.4735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.84653579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.66046585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16905591
  PAW double counting   =     10802.85747232   -10827.73077006
  entropy T*S    EENTRO =        -0.00330790
  eigenvalues    EBANDS =     -1570.90844464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36551363 eV

  energy without entropy =     -237.36220573  energy(sigma->0) =     -237.36385968


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




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


    POTLOK:  cpu time      2.0069: real time      2.0177
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.2025: real time     51.5849
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4523: real time      4.4794
    MIXING:  cpu time      0.2972: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     57.9650: real time     58.3866

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2864864E-02  (-0.2227378E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5132078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.199945      0.000000     -0.567815 electrons x Angstroem
 Tr[quadrupol]     -1426.266060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124024 eV
 added-field ion interaction         13.650085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17340E-01    rms(broyden)= 0.17340E-01
  rms(prec ) = 0.20692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0331
 14.9340 14.9340  6.9223  4.7706  4.7706  4.0406  4.0406  2.4872  2.4872  1.9818
  1.9818  1.9385  1.4352  1.3961  1.3961  1.1388  1.1388  0.3498  0.3498  1.1807
  1.1807  0.9828  0.9828  0.0377  0.0377  0.0174  0.2210  0.3031  0.3031  0.8218
  0.8218  0.7720  0.7720  0.8050  0.8050  0.8420  0.4298  0.6896  0.6896  0.4912
  0.5725  0.5725  0.5969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.97059350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.93684048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17161112
  PAW double counting   =     10802.81545560   -10827.68918263
  entropy T*S    EENTRO =        -0.00299651
  eigenvalues    EBANDS =     -1570.75570017
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36264877 eV

  energy without entropy =     -237.35965226  energy(sigma->0) =     -237.36115051


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




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


    POTLOK:  cpu time      2.0019: real time      2.0131
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time     49.7226: real time     50.0850
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5007: real time      4.5275
    MIXING:  cpu time      0.3055: real time      0.3073
    --------------------------------------------
      LOOP:  cpu time     56.5369: real time     56.9392

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6605417E-02  (-0.8762012E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5109829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.232387      0.000000     -0.583166 electrons x Angstroem
 Tr[quadrupol]     -1427.058339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130821 eV
 added-field ion interaction         14.019129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24017E-01    rms(broyden)= 0.24017E-01
  rms(prec ) = 0.27568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1157
 15.9268 15.9268  7.0800  4.8907  4.8907  5.0919  5.0919  2.4188  2.4188  1.9132
  1.9132  1.9329  1.4579  1.4579  1.2065  1.2065  1.3325  1.3325  0.3551  0.3551
  1.3846  1.1286  1.1286  0.0397  0.0397  0.0175  0.2274  0.2986  0.2986  0.7734
  0.7734  0.7693  0.7693  0.8430  0.8430  0.7407  0.7407  0.7071  0.7071  0.5311
  0.5311  0.4448  0.6103  0.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33284131
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.82892962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16410341
  PAW double counting   =     10802.15266554   -10827.02636994
  entropy T*S    EENTRO =        -0.00379053
  eigenvalues    EBANDS =     -1571.21097433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35604335 eV

  energy without entropy =     -237.35225282  energy(sigma->0) =     -237.35414809


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




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


    POTLOK:  cpu time      1.9890: real time      2.0179
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.7810: real time     51.3491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4688: real time      4.4937
    MIXING:  cpu time      0.2836: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     57.5285: real time     58.1522

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2703703E-02  (-0.3502455E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4931842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309216      0.000000     -0.619522 electrons x Angstroem
 Tr[quadrupol]     -1428.756861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147640 eV
 added-field ion interaction         14.893114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10746E+00    rms(broyden)= 0.10746E+00
  rms(prec ) = 0.12455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8862
 17.7517  6.5198  6.8878  4.4266  4.4266  3.3538  3.3538  2.3285  2.3285  1.8868
  1.8868  1.9313  1.4725  1.4725  1.1646  1.1646  0.4521  0.4521  1.2159  0.0804
  0.0804  0.0446  0.0205  0.9406  0.9406  0.2207  0.2962  0.4982  0.4982  0.3822
  0.7042  0.7042  0.4729  0.8108  0.8108  0.7361  0.7361  0.7561  0.6191  0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.19000669
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.88528333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14923572
  PAW double counting   =     10801.81462227   -10826.68977816
  entropy T*S    EENTRO =        -0.00755724
  eigenvalues    EBANDS =     -1572.98899640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35333965 eV

  energy without entropy =     -237.34578241  energy(sigma->0) =     -237.34956103


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




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


    POTLOK:  cpu time      2.0101: real time      2.0211
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.7608: real time     46.1051
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4914: real time      4.5184
    MIXING:  cpu time      0.2749: real time      0.2765
    --------------------------------------------
      LOOP:  cpu time     52.5434: real time     52.9274

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3843362E-01  (-0.6143503E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4793856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.337210      0.000000     -0.632768 electrons x Angstroem
 Tr[quadrupol]     -1428.988795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154022 eV
 added-field ion interaction         15.211556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19226E+00    rms(broyden)= 0.19226E+00
  rms(prec ) = 0.22254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
 17.8887  6.6409  7.2474  4.2320  4.2320  4.0252  3.0216  2.3277  2.3277  1.8955
  1.8955  1.8639  1.5182  1.5182  1.1349  1.1349  0.3138  0.4238  0.4238  1.1658
  0.0742  0.0742  0.0206  0.0587  0.9506  0.9506  0.5154  0.5154  0.2821  0.3486
  0.9203  0.9203  0.7300  0.7300  0.4223  0.5527  0.5527  0.7463  0.7463  0.7081
  0.7081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.50206696
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.17191120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15461212
  PAW double counting   =     10802.15523383   -10827.03133204
  entropy T*S    EENTRO =        -0.00757355
  eigenvalues    EBANDS =     -1573.05728019
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39177327 eV

  energy without entropy =     -237.38419972  energy(sigma->0) =     -237.38798649


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




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


    POTLOK:  cpu time      2.0070: real time      2.0183
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     51.7623: real time     52.1725
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4657: real time      4.4962
    MIXING:  cpu time      0.2846: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     58.5257: real time     58.9794

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4226649E-03  (-0.1748386E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4795303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.338696      0.000000     -0.633472 electrons x Angstroem
 Tr[quadrupol]     -1429.034244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154364 eV
 added-field ion interaction         15.228465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19110E+00    rms(broyden)= 0.19110E+00
  rms(prec ) = 0.22121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8299
 17.9073  6.6546  7.2383  4.2558  4.2558  4.0421  3.0530  2.3284  2.3284  1.8764
  1.8764  1.8833  1.4986  1.4986  0.3466  1.1261  1.1261  0.4266  0.4266  0.0792
  0.0792  0.0005  0.0207  0.0841  1.1611  0.9583  0.9583  0.2521  0.5010  0.5010
  0.3707  0.9207  0.9207  0.7244  0.7244  0.4250  0.5569  0.5569  0.7192  0.7192
  0.7360  0.7360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51863327
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.23035238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15566423
  PAW double counting   =     10802.18579515   -10827.06195309
  entropy T*S    EENTRO =        -0.00760881
  eigenvalues    EBANDS =     -1573.01678510
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39219593 eV

  energy without entropy =     -237.38458712  energy(sigma->0) =     -237.38839153


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




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


    POTLOK:  cpu time      2.0063: real time      2.0194
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time     45.4621: real time     45.7973
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4876: real time      4.5208
    MIXING:  cpu time      0.2951: real time      0.2971
    --------------------------------------------
      LOOP:  cpu time     52.2572: real time     52.6407

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1186423E-03  (-0.7258700E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4795044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.338952      0.000000     -0.633593 electrons x Angstroem
 Tr[quadrupol]     -1429.038832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154423 eV
 added-field ion interaction         15.231377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19107E+00    rms(broyden)= 0.19107E+00
  rms(prec ) = 0.22116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8143
 17.8860  6.7025  7.2533  4.3509  4.3509  4.1484  2.9669  2.3660  2.3660  1.8843
  1.8843  1.8807  1.5290  1.5290  1.1226  1.1226  0.3221  0.3221  1.2971  0.4369
  0.4369  0.9532  0.9532  0.0262  0.0492  0.0212  0.2392  0.2392  0.2469  0.5173
  0.5173  0.8991  0.8991  0.7529  0.7529  0.3668  0.7014  0.7014  0.7418  0.7418
  0.4318  0.5522  0.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.52148681
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.22218556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15555875
  PAW double counting   =     10802.21209255   -10827.08826777
  entropy T*S    EENTRO =        -0.00760696
  eigenvalues    EBANDS =     -1573.02780321
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39231458 eV

  energy without entropy =     -237.38470762  energy(sigma->0) =     -237.38851110


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




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


    POTLOK:  cpu time      2.0045: real time      2.0243
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.2075: real time     41.5449
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4622: real time      4.4941
    MIXING:  cpu time      0.3004: real time      0.3030
    --------------------------------------------
      LOOP:  cpu time     47.9807: real time     48.3723

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.4494463E-03  (-0.4154754E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4792894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.338686      0.000000     -0.633467 electrons x Angstroem
 Tr[quadrupol]     -1429.044709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154362 eV
 added-field ion interaction         15.228344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19203E+00    rms(broyden)= 0.19203E+00
  rms(prec ) = 0.22230E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7899
 17.8744  6.6633  7.3795  4.3214  4.3214  4.1522  2.9707  2.3652  2.3652  1.9142
  1.9142  1.8791  0.6284  1.4681  1.4681  1.1199  1.1199  0.3448  0.3448  0.4388
  0.4388  1.2721  0.0049  0.0213  0.0528  0.9659  0.9659  0.2939  0.2939  0.2271
  0.5231  0.5231  0.3395  0.8897  0.8897  0.7643  0.7643  0.7129  0.7129  0.4485
  0.5514  0.5514  0.7465  0.7465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51851539
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.23007974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15548947
  PAW double counting   =     10802.16475040   -10827.04090219
  entropy T*S    EENTRO =        -0.00759618
  eigenvalues    EBANDS =     -1573.01735197
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39276402 eV

  energy without entropy =     -237.38516784  energy(sigma->0) =     -237.38896593


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




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


    POTLOK:  cpu time      2.0064: real time      2.0201
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     51.8244: real time     52.2027
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4858: real time      4.5128
    MIXING:  cpu time      0.2836: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time     58.6062: real time     59.0272

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6401597E-02  (-0.4012804E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4787031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.350599      0.000000     -0.639104 electrons x Angstroem
 Tr[quadrupol]     -1429.270259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157121 eV
 added-field ion interaction         15.363868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19233E+00    rms(broyden)= 0.19233E+00
  rms(prec ) = 0.22366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8275
 17.6164  6.1998  5.9790  4.7027  4.7027  3.6902  2.3973  2.3973  1.8739  1.8739
  2.0209  1.4753  1.1783  1.1783  1.3490  1.3490  0.6431  0.6431  0.4072  0.4072
  1.0292  1.0292  0.9468  0.9468  0.8567  0.8567  0.0044  0.0178  0.1318  0.1318
  0.4268  0.4268  0.6474  0.6474  0.7434  0.2557  0.6042  0.4618  0.5141  0.3364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.65127880
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.08977439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15234591
  PAW double counting   =     10802.51632245   -10827.39288690
  entropy T*S    EENTRO =        -0.00854167
  eigenvalues    EBANDS =     -1573.29232063
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39916562 eV

  energy without entropy =     -237.39062395  energy(sigma->0) =     -237.39489478


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




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


    POTLOK:  cpu time      2.0069: real time      2.0174
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.9590: real time     47.4393
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4615: real time      4.4864
    MIXING:  cpu time      0.2746: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time     53.7080: real time     54.2255

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.3349777E-01  (-0.3783395E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323973      0.000000     -0.626505 electrons x Angstroem
 Tr[quadrupol]     -1428.830221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150987 eV
 added-field ion interaction         15.060976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12719E+00    rms(broyden)= 0.12719E+00
  rms(prec ) = 0.14848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7973
 18.0178  6.0316  5.8205  4.6242  4.6242  3.6955  2.4120  2.4120  1.9452  1.9452
  2.0030  1.3995  1.3995  1.4014  1.1776  1.1776  0.7293  0.7293  1.0117  1.0117
  0.3965  0.3965  0.9574  0.9574  0.8502  0.8502  0.0042  0.0176  0.1733  0.1733
  0.1395  0.4299  0.4299  0.7111  0.7111  0.3167  0.3167  0.4836  0.4836  0.5892
  0.7321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35452129
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.14714071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15423149
  PAW double counting   =     10802.40072845   -10827.27700527
  entropy T*S    EENTRO =        -0.00721428
  eigenvalues    EBANDS =     -1572.90819962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36566785 eV

  energy without entropy =     -237.35845357  energy(sigma->0) =     -237.36206071


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




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


    POTLOK:  cpu time      2.0094: real time      2.0199
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.5352: real time     47.9096
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4779: real time      4.5046
    MIXING:  cpu time      0.2855: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     54.3141: real time     54.7274

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3595218E-02  (-0.1374337E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4878198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.326614      0.000000     -0.627754 electrons x Angstroem
 Tr[quadrupol]     -1428.642807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151590 eV
 added-field ion interaction         15.091022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13639E+00    rms(broyden)= 0.13639E+00
  rms(prec ) = 0.15854E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7955
 17.9061  5.8142  5.9212  4.7753  4.7753  3.7303  2.5441  2.5441  1.9465  1.9465
  1.9624  1.4252  1.4252  1.0354  1.0354  1.4000  1.1788  1.1788  1.0287  1.0287
  0.4235  0.4235  0.5335  0.5335  0.8668  0.8668  0.9153  0.9153  0.0034  0.0186
  0.1505  0.1505  0.1779  0.5886  0.5886  0.6923  0.6923  0.5882  0.4483  0.4483
  0.3904  0.3904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38396458
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.08742178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15494379
  PAW double counting   =     10802.39782866   -10827.27400277
  entropy T*S    EENTRO =        -0.00731585
  eigenvalues    EBANDS =     -1573.00167049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36926306 eV

  energy without entropy =     -237.36194721  energy(sigma->0) =     -237.36560514


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




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


    POTLOK:  cpu time      2.0147: real time      2.0257
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.7179: real time     47.0704
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4564: real time      4.4828
    MIXING:  cpu time      0.2921: real time      0.2935
    --------------------------------------------
      LOOP:  cpu time     53.4871: real time     53.8784

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1232959E-02  (-0.1763896E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324970      0.000000     -0.626977 electrons x Angstroem
 Tr[quadrupol]     -1428.623638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151215 eV
 added-field ion interaction         15.072324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13704E+00    rms(broyden)= 0.13704E+00
  rms(prec ) = 0.15923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7867
 18.1108  5.7318  6.4425  4.7164  4.7164  3.9545  2.4666  2.4666  2.0061  2.0061
  1.9345  1.2875  1.2875  1.4902  1.4902  1.3832  1.1831  1.1831  0.9200  0.9200
  0.4032  0.4032  0.4695  0.4695  0.9105  0.9105  0.0026  0.0210  0.1285  0.1285
  0.8581  0.8581  0.6704  0.6704  0.3548  0.3548  0.3165  0.3165  0.6952  0.6952
  0.5848  0.4542  0.4542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.36564178
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.07015626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15475976
  PAW double counting   =     10802.35071271   -10827.22686112
  entropy T*S    EENTRO =        -0.00732031
  eigenvalues    EBANDS =     -1572.99921747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36803011 eV

  energy without entropy =     -237.36070980  energy(sigma->0) =     -237.36436995


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




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


    POTLOK:  cpu time      2.0101: real time      2.0209
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.8524: real time     45.1938
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4860: real time      4.5117
    MIXING:  cpu time      0.3062: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     51.6608: real time     52.0403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4115370E-02  (-0.8960382E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880757 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.320457      0.000000     -0.624841 electrons x Angstroem
 Tr[quadrupol]     -1428.582117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150187 eV
 added-field ion interaction         15.020984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13519E+00    rms(broyden)= 0.13519E+00
  rms(prec ) = 0.15713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8101
 18.2259  6.1220  6.3990  4.8612  4.8612  3.9671  2.6441  2.1744  2.0359  2.0359
  1.7542  1.7542  1.9287  1.3725  1.3725  1.4003  0.4415  0.4415  1.1735  1.1735
  0.7748  0.7748  1.0904  0.8693  0.8693  0.9283  0.9283  0.0046  0.0187  0.1573
  0.1573  0.1172  0.4646  0.4646  0.8183  0.7327  0.7327  0.3616  0.3616  0.5168
  0.5168  0.6775  0.5851  0.5851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.31532988
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.01194678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15354800
  PAW double counting   =     10802.31905719   -10827.19521432
  entropy T*S    EENTRO =        -0.00727329
  eigenvalues    EBANDS =     -1573.00182623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36391474 eV

  energy without entropy =     -237.35664145  energy(sigma->0) =     -237.36027809


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




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


    POTLOK:  cpu time      2.0038: real time      2.0146
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.2187: real time     41.5179
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4645: real time      4.4901
    MIXING:  cpu time      0.2849: real time      0.2869
    --------------------------------------------
      LOOP:  cpu time     47.9780: real time     48.3154

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.1866745E-02  (-0.1409770E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318377      0.000000     -0.623857 electrons x Angstroem
 Tr[quadrupol]     -1428.572041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149714 eV
 added-field ion interaction         14.997325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13625E+00    rms(broyden)= 0.13625E+00
  rms(prec ) = 0.15831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4546
  7.4240  5.2638  6.0321  4.1779  4.1779  2.0052  2.0052  2.3396  1.8257  1.8257
  1.8210  1.4265  1.4265  1.2216  1.2216  0.3828  0.3828  1.2400  1.1610  1.1610
  0.3262  0.3262  0.0086  0.0141  0.0629  0.9290  0.7749  0.7749  0.6451  0.6451
  0.4651  0.4651  0.2970  0.2970  0.7599  0.7599  0.5995  0.5995  0.4247  0.4856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29214376
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.91897099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15205478
  PAW double counting   =     10802.22677973   -10827.10277521
  entropy T*S    EENTRO =        -0.00730998
  eigenvalues    EBANDS =     -1573.06838088
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36204799 eV

  energy without entropy =     -237.35473801  energy(sigma->0) =     -237.35839300


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




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


    POTLOK:  cpu time      2.0054: real time      2.0159
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     49.1153: real time     49.7967
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4863: real time      4.5128
    MIXING:  cpu time      0.2742: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     55.8877: real time     56.6076

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5032168E-02  (-0.2766584E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314402      0.000000     -0.621976 electrons x Angstroem
 Tr[quadrupol]     -1428.612946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148812 eV
 added-field ion interaction         14.952101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12110E+00    rms(broyden)= 0.12110E+00
  rms(prec ) = 0.14114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4427
  7.0123  7.0123  4.8247  4.0076  4.0076  1.9009  1.9009  2.2909  1.8151  1.8151
  1.8880  1.8880  1.3942  1.3942  1.1555  1.1555  1.1593  1.1593  1.2282  0.5781
  0.5781  0.8033  0.8033  0.9184  0.8555  0.6096  0.6096  0.0932  0.1038  0.1038
  0.4276  0.4276  0.0031  0.0933  0.2235  0.2235  0.6232  0.6232  0.4678  0.4678
  0.5017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.24782160
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.95439201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15152852
  PAW double counting   =     10802.27451594   -10827.15061474
  entropy T*S    EENTRO =        -0.00723244
  eigenvalues    EBANDS =     -1572.98305351
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35701582 eV

  energy without entropy =     -237.34978339  energy(sigma->0) =     -237.35339960


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




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


    POTLOK:  cpu time      2.0063: real time      2.0173
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     43.6018: real time     43.9413
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4602: real time      4.4848
    MIXING:  cpu time      0.2843: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     50.3591: real time     50.7357

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2341307E-02  (-0.6360854E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318429      0.000000     -0.623881 electrons x Angstroem
 Tr[quadrupol]     -1428.746015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149726 eV
 added-field ion interaction         14.997909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12195E+00    rms(broyden)= 0.12195E+00
  rms(prec ) = 0.14275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4395
  7.0028  7.0028  5.0467  4.0134  4.0134  2.0708  2.0708  2.3548  1.9272  1.9272
  1.7902  1.7902  1.2447  1.2447  0.5645  0.5645  1.2221  1.2221  1.3312  1.2622
  0.1272  0.7556  0.7556  0.9279  0.9279  0.0930  0.0930  0.0022  0.0845  0.4096
  0.4096  0.2390  0.2390  0.8847  0.8847  0.4850  0.4850  0.7317  0.7317  0.4259
  0.5495  0.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29271613
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.80854216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14895244
  PAW double counting   =     10802.22323941   -10827.09937877
  entropy T*S    EENTRO =        -0.00714632
  eigenvalues    EBANDS =     -1573.17360866
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35935713 eV

  energy without entropy =     -237.35221081  energy(sigma->0) =     -237.35578397


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




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


    POTLOK:  cpu time      2.0039: real time      2.0173
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.2606: real time     47.6255
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4770: real time      4.5063
    MIXING:  cpu time      0.2949: real time      0.2964
    --------------------------------------------
      LOOP:  cpu time     54.0426: real time     54.4519

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4943619E-02  (-0.4644236E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322179      0.000000     -0.625656 electrons x Angstroem
 Tr[quadrupol]     -1428.816312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150578 eV
 added-field ion interaction         15.040566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13072E+00    rms(broyden)= 0.13072E+00
  rms(prec ) = 0.15248E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4789
  6.1772  7.2273  7.2273  3.9757  3.9757  2.1670  2.1670  2.3773  2.0547  2.0547
  1.8372  1.8372  1.7640  1.2345  1.2345  1.3344  1.3344  0.5622  0.5622  1.2279
  0.1917  0.7138  0.7138  0.0031  0.1228  0.1228  0.0487  0.3850  0.3850  0.8868
  0.8868  0.1758  0.2998  0.3620  0.3620  0.5945  0.5945  0.5587  0.6303  0.6303
  0.8838  0.8838  0.8227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.33452057
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.07596481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15200616
  PAW double counting   =     10802.53250959   -10827.40896026
  entropy T*S    EENTRO =        -0.00731364
  eigenvalues    EBANDS =     -1572.95550916
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36430075 eV

  energy without entropy =     -237.35698711  energy(sigma->0) =     -237.36064393


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




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


    POTLOK:  cpu time      2.0064: real time      2.0175
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.6484: real time     43.9774
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4495: real time      4.4808
    MIXING:  cpu time      0.3059: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     50.4162: real time     50.7890

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2359429E-03  (-0.1875799E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322694      0.000000     -0.625900 electrons x Angstroem
 Tr[quadrupol]     -1428.821678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150696 eV
 added-field ion interaction         15.046434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13042E+00    rms(broyden)= 0.13042E+00
  rms(prec ) = 0.15218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4619
  6.1460  7.6034  7.1135  3.9164  3.9164  2.1753  2.1753  2.3928  2.0377  2.0377
  1.8012  1.8012  1.7583  1.4463  1.4463  1.2465  1.2465  1.2610  0.5324  0.5324
  0.2173  0.2594  0.2594  0.7460  0.7460  0.3486  0.3486  0.0055  0.0139  0.0621
  0.8695  0.8695  0.3366  0.3366  0.9247  0.8322  0.8322  0.5907  0.5907  0.3600
  0.3997  0.6108  0.6108  0.5656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34027083
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.01395670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15141291
  PAW double counting   =     10802.46476308   -10827.34114732
  entropy T*S    EENTRO =        -0.00730803
  eigenvalues    EBANDS =     -1573.02298226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36453669 eV

  energy without entropy =     -237.35722867  energy(sigma->0) =     -237.36088268


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




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


    POTLOK:  cpu time      2.0058: real time      2.0179
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.6723: real time     44.0076
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4819: real time      4.5112
    MIXING:  cpu time      0.2820: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time     50.4480: real time     50.8262

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.5627324E-02  (-0.2075371E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.330038      0.000000     -0.629375 electrons x Angstroem
 Tr[quadrupol]     -1428.975437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152374 eV
 added-field ion interaction         15.129972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12980E+00    rms(broyden)= 0.12980E+00
  rms(prec ) = 0.15156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4121
  6.6175  5.3336  3.6330  3.6330  2.2404  2.8580  2.1842  2.0738  2.0738  1.8937
  1.8937  1.5883  1.5883  1.0244  1.0244  0.2017  1.2106  1.2106  1.3829  1.3829
  0.4243  0.4243  1.2097  0.9675  0.9675  1.0930  0.0032  0.0165  0.1329  0.1329
  0.4057  0.4057  0.7359  0.7359  0.6398  0.6398  0.6931  0.6931  0.5506  0.5652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.42213069
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.84765958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15024571
  PAW double counting   =     10802.36849646   -10827.24473556
  entropy T*S    EENTRO =        -0.00731644
  eigenvalues    EBANDS =     -1573.27573609
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37016402 eV

  energy without entropy =     -237.36284758  energy(sigma->0) =     -237.36650580


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




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


    POTLOK:  cpu time      2.0134: real time      2.0241
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1665: real time     47.5434
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4590: real time      4.4848
    MIXING:  cpu time      0.2770: real time      0.2784
    --------------------------------------------
      LOOP:  cpu time     53.9220: real time     54.3368

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1257601E-01  (-0.4511625E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309782      0.000000     -0.619790 electrons x Angstroem
 Tr[quadrupol]     -1428.517253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147768 eV
 added-field ion interaction         14.899551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13925E+00    rms(broyden)= 0.13925E+00
  rms(prec ) = 0.16014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4087
  6.8730  5.4316  2.7507  3.3865  3.3865  2.7299  2.0729  2.0729  2.0700  2.0700
  2.1231  1.6046  1.6046  1.1535  1.1535  1.3489  1.3489  0.2079  1.0929  1.0929
  1.2058  1.2058  1.0299  1.0299  0.4449  0.4449  0.0015  0.0152  0.1448  0.1448
  0.3665  0.3665  0.7380  0.7380  0.4733  0.4733  0.7355  0.7355  0.7141  0.5871
  0.5871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.19631546
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.49189387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15838610
  PAW double counting   =     10802.75166938   -10827.62791282
  entropy T*S    EENTRO =        -0.00778645
  eigenvalues    EBANDS =     -1572.40077660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35758800 eV

  energy without entropy =     -237.34980156  energy(sigma->0) =     -237.35369478


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




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


    POTLOK:  cpu time      2.0210: real time      2.0331
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.2258: real time     48.8713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4840: real time      4.5105
    MIXING:  cpu time      0.2839: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     55.0207: real time     55.7065

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1436575E-01  (-0.3166442E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4925053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335546      0.000000     -0.631981 electrons x Angstroem
 Tr[quadrupol]     -1429.145708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153639 eV
 added-field ion interaction         15.192634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98734E-01    rms(broyden)= 0.98733E-01
  rms(prec ) = 0.11778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3983
  6.9922  5.4357  2.4774  3.4351  3.4351  2.7291  2.1053  2.1053  2.1142  2.1142
  2.1389  1.3767  1.3767  1.7419  1.7419  1.1026  1.1026  0.2145  1.2636  1.2636
  1.0797  1.0797  1.0832  0.9067  0.9067  0.4464  0.4464  0.0028  0.0299  0.1171
  0.1171  0.3312  0.3312  0.7201  0.7201  0.4882  0.4882  0.7394  0.7394  0.5103
  0.5884  0.5884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.48352787
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.78935736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16243842
  PAW double counting   =     10802.78747888   -10827.66429236
  entropy T*S    EENTRO =        -0.00669339
  eigenvalues    EBANDS =     -1572.40946662
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37195375 eV

  energy without entropy =     -237.36526037  energy(sigma->0) =     -237.36860706


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




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


    POTLOK:  cpu time      2.0149: real time      2.0261
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.0296: real time     52.4336
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4497: real time      4.4750
    MIXING:  cpu time      0.2959: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     58.7966: real time     59.2386

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9763070E-03  (-0.2717577E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4942523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335047      0.000000     -0.631745 electrons x Angstroem
 Tr[quadrupol]     -1429.039403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153524 eV
 added-field ion interaction         15.186953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84901E-01    rms(broyden)= 0.84901E-01
  rms(prec ) = 0.10304E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  7.0709  5.4533  2.8080  3.4938  3.4938  2.6237  2.6237  2.0904  2.0904  1.5653
  1.5653  2.1017  1.8252  1.8252  1.8048  1.0875  1.0875  1.2012  1.2012  1.1146
  1.1146  0.5913  0.5913  0.1476  0.3406  0.3406  0.0022  0.0425  0.0425  0.1252
  0.8645  0.8645  0.6946  0.6946  0.8311  0.8311  0.6349  0.6349  0.4130  0.4130
  0.7099  0.5654  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.47796207
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.99140174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16690514
  PAW double counting   =     10802.88751116   -10827.76446763
  entropy T*S    EENTRO =        -0.00635890
  eigenvalues    EBANDS =     -1572.20553834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37097744 eV

  energy without entropy =     -237.36461854  energy(sigma->0) =     -237.36779799


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




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


    POTLOK:  cpu time      2.0111: real time      2.0217
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.4392: real time     48.8063
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4588: real time      4.4879
    MIXING:  cpu time      0.3049: real time      0.3064
    --------------------------------------------
      LOOP:  cpu time     55.2201: real time     55.6285

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2151499E-03  (-0.1845481E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4942657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335250      0.000000     -0.631841 electrons x Angstroem
 Tr[quadrupol]     -1429.030462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153570 eV
 added-field ion interaction         15.189258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84553E-01    rms(broyden)= 0.84553E-01
  rms(prec ) = 0.10269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3921
  7.0761  5.2881  3.3134  3.5101  3.5101  2.6381  2.6381  2.0425  2.0425  2.1839
  1.8610  1.8610  1.8495  1.4607  1.4607  0.4510  0.3053  1.1179  1.1179  1.3439
  1.2765  1.0796  1.0796  0.0133  0.0097  0.5057  0.5057  0.1237  0.2252  0.2252
  0.3796  0.3796  0.8385  0.8385  0.7234  0.7234  0.8178  0.8178  0.6628  0.6628
  0.7282  0.4343  0.5475  0.5800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.48022006
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.00809328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16738891
  PAW double counting   =     10802.86825177   -10827.74519505
  entropy T*S    EENTRO =        -0.00635570
  eigenvalues    EBANDS =     -1572.19182010
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37119259 eV

  energy without entropy =     -237.36483689  energy(sigma->0) =     -237.36801474


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




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


    POTLOK:  cpu time      2.0132: real time      2.0239
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.2936: real time     46.6397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4478: real time      4.4728
    MIXING:  cpu time      0.2849: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     53.0459: real time     53.4289

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1970572E-02  (-0.1188632E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4943769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.333376      0.000000     -0.630954 electrons x Angstroem
 Tr[quadrupol]     -1428.979555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153140 eV
 added-field ion interaction         15.167944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82970E-01    rms(broyden)= 0.82970E-01
  rms(prec ) = 0.10105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2848
  5.3508  3.8280  3.8280  2.6280  2.5124  2.5124  1.0242  1.0242  2.1746  2.1746
  1.3419  1.3419  1.7939  1.7939  1.4053  1.4053  1.2428  1.2428  1.3224  0.9089
  0.9089  0.7362  0.7362  0.0008  0.0244  0.6046  0.6046  0.2656  0.2656  0.2434
  0.8106  0.8106  0.4813  0.4813  0.7315  0.6873  0.6873  0.4729  0.4729  0.5099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.45933713
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.98366643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16769548
  PAW double counting   =     10802.74572311   -10827.62264271
  entropy T*S    EENTRO =        -0.00632311
  eigenvalues    EBANDS =     -1572.19375629
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36922202 eV

  energy without entropy =     -237.36289891  energy(sigma->0) =     -237.36606047


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




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


    POTLOK:  cpu time      2.0425: real time      2.0583
    SETDIJ:  cpu time      0.0060: real time      0.0062
     EDDAV:  cpu time     49.6776: real time     50.0559
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4822: real time      4.5101
    MIXING:  cpu time      0.2756: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time     56.4847: real time     56.9081

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3906541E-02  (-0.3405276E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.329614      0.000000     -0.629174 electrons x Angstroem
 Tr[quadrupol]     -1428.070558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152277 eV
 added-field ion interaction         15.125148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12220E+00    rms(broyden)= 0.12220E+00
  rms(prec ) = 0.14290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3131
  4.8932  3.9575  3.9575  2.8322  2.6410  2.6410  1.1182  1.1182  1.5973  1.5973
  2.1013  2.1013  1.8268  1.8268  1.5013  1.5013  1.4368  1.4368  1.1046  1.1046
  1.3704  0.6882  0.6882  0.0058  0.0140  0.6236  0.6236  0.2325  0.2325  0.2666
  0.4241  0.4241  0.8129  0.8129  0.7536  0.7536  0.5539  0.5539  0.6156  0.5451
  0.5451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.41740444
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.58860116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18435171
  PAW double counting   =     10802.52063847   -10827.39802457
  entropy T*S    EENTRO =        -0.00720636
  eigenvalues    EBANDS =     -1571.56610190
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37312856 eV

  energy without entropy =     -237.36592220  energy(sigma->0) =     -237.36952538


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




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


    POTLOK:  cpu time      2.0159: real time      2.0268
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.6261: real time     48.2449
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4580: real time      4.4972
    MIXING:  cpu time      0.2867: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     54.3927: real time     55.0631

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2884118E-02  (-0.7413999E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4892212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.327205      0.000000     -0.628034 electrons x Angstroem
 Tr[quadrupol]     -1427.997875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151726 eV
 added-field ion interaction         15.097748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11677E+00    rms(broyden)= 0.11677E+00
  rms(prec ) = 0.13717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2881
  4.8574  3.7831  3.7831  3.5728  2.5344  2.5344  0.9520  0.9520  1.6167  1.6167
  2.0355  2.0355  2.0538  1.9378  1.6576  1.1214  1.1214  1.4133  1.4133  1.3555
  1.3555  0.0032  0.0194  0.1820  0.1820  0.6504  0.6504  0.6233  0.6233  0.8375
  0.8375  0.2928  0.2928  0.4407  0.4407  0.7370  0.7370  0.5676  0.5676  0.6245
  0.5444  0.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.39055565
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.74989311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18819637
  PAW double counting   =     10802.26060989   -10827.13800684
  entropy T*S    EENTRO =        -0.00723953
  eigenvalues    EBANDS =     -1571.37887767
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37024444 eV

  energy without entropy =     -237.36300491  energy(sigma->0) =     -237.36662468


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




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


    POTLOK:  cpu time      2.0093: real time      2.0198
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3206: real time     46.6534
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4752: real time      4.5008
    MIXING:  cpu time      0.2954: real time      0.2971
    --------------------------------------------
      LOOP:  cpu time     53.1066: real time     53.4772

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6504432E-02  (-0.2550265E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4899787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321445      0.000000     -0.625308 electrons x Angstroem
 Tr[quadrupol]     -1427.954699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150411 eV
 added-field ion interaction         15.032221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11093E+00    rms(broyden)= 0.11093E+00
  rms(prec ) = 0.13085E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3069
  4.9662  4.9662  3.2145  3.2145  2.5072  2.5072  1.9155  1.9155  2.1609  2.1609
  0.8791  0.8791  2.1136  1.7027  1.7027  1.4209  1.4209  1.0425  1.0425  1.3190
  1.3190  0.8727  0.8727  0.0028  0.0124  0.6675  0.6675  0.4865  0.4865  0.8354
  0.8354  0.2189  0.3731  0.3731  0.3159  0.5293  0.5293  0.7479  0.7479  0.5540
  0.5540  0.5994  0.5460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.32634271
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.74664616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18733509
  PAW double counting   =     10802.20712499   -10827.08444859
  entropy T*S    EENTRO =        -0.00712847
  eigenvalues    EBANDS =     -1571.31073038
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36374001 eV

  energy without entropy =     -237.35661154  energy(sigma->0) =     -237.36017578


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      2.0108: real time      2.0221
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.4913: real time     44.8248
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4486: real time      4.4862
    MIXING:  cpu time      0.3073: real time      0.3091
    --------------------------------------------
      LOOP:  cpu time     51.2641: real time     51.6482

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2136849E-02  (-0.3456951E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323717      0.000000     -0.626383 electrons x Angstroem
 Tr[quadrupol]     -1428.007523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150929 eV
 added-field ion interaction         15.058062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11308E+00    rms(broyden)= 0.11308E+00
  rms(prec ) = 0.13326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2954
  4.8913  4.8913  3.2434  3.2434  2.0165  2.0165  2.5170  2.5170  2.1743  2.1743
  0.9870  0.9870  1.9532  0.5011  1.7064  1.7064  1.1358  1.1358  1.4535  1.4535
  1.3403  1.3403  0.5806  0.5806  0.0174  0.0265  0.1262  0.1262  0.8469  0.8469
  0.6388  0.6388  0.8358  0.8358  0.2953  0.4378  0.4378  0.5618  0.5618  0.7646
  0.6136  0.6136  0.6910  0.5333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35166554
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.71892496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18734565
  PAW double counting   =     10802.13307542   -10827.01037440
  entropy T*S    EENTRO =        -0.00721018
  eigenvalues    EBANDS =     -1571.36586475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36587686 eV

  energy without entropy =     -237.35866669  energy(sigma->0) =     -237.36227177


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      2.0189: real time      2.0293
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     34.5304: real time     34.7833
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      4.5110: real time      4.5390
    MIXING:  cpu time      0.2802: real time      0.2815
    --------------------------------------------
      LOOP:  cpu time     41.3481: real time     41.6408

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5203271E-03  (-0.1170615E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4898641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323875      0.000000     -0.626458 electrons x Angstroem
 Tr[quadrupol]     -1428.045992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150965 eV
 added-field ion interaction         15.059867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11113E+00    rms(broyden)= 0.11113E+00
  rms(prec ) = 0.13108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2682
  4.5913  4.5913  1.4235  2.7755  2.7755  2.2579  2.2579  2.3577  2.3577  2.1162
  1.9486  0.7525  0.7525  1.5989  1.5989  1.1976  1.1976  0.9452  0.9452  0.6380
  0.6380  0.9466  0.9466  1.0801  1.0801  0.9219  0.9219  0.0061  0.0231  0.6237
  0.6237  0.2867  0.2867  0.3974  0.3974  0.5607  0.5607  0.5923  0.3782  0.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35343464
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.73295387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18754037
  PAW double counting   =     10802.15398793   -10827.03130153
  entropy T*S    EENTRO =        -0.00714654
  eigenvalues    EBANDS =     -1571.35436899
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36639719 eV

  energy without entropy =     -237.35925064  energy(sigma->0) =     -237.36282392


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      2.0061: real time      2.0197
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.0385: real time     49.4117
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4508: real time      4.4822
    MIXING:  cpu time      0.2764: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     55.7780: real time     56.1978

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2433304E-02  (-0.6809557E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.327088      0.000000     -0.627979 electrons x Angstroem
 Tr[quadrupol]     -1428.207101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151699 eV
 added-field ion interaction         15.096416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12073E+00    rms(broyden)= 0.12073E+00
  rms(prec ) = 0.14193E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2972
  4.7323  4.7323  2.0967  2.8472  2.8472  2.5762  2.5762  2.6066  2.1459  2.1459
  1.9444  0.6475  0.6475  1.5243  1.5243  1.2850  1.2850  0.9624  0.9624  0.9912
  0.9912  0.6456  0.6456  0.0061  0.0207  0.2854  0.2854  1.0590  1.0528  0.8948
  0.8948  0.6475  0.6475  0.4411  0.4411  0.3528  0.4502  0.4502  0.7076  0.5931
  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38925032
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.23275170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17917301
  PAW double counting   =     10801.74516436   -10826.62194143
  entropy T*S    EENTRO =        -0.00746909
  eigenvalues    EBANDS =     -1571.88466677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36883049 eV

  energy without entropy =     -237.36136141  energy(sigma->0) =     -237.36509595


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.9983: real time      2.0128
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     52.6877: real time     53.0717
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4712: real time      4.4973
    MIXING:  cpu time      0.2829: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     59.4465: real time     59.8726

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6965562E-03  (-0.8246163E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4867002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.327681      0.000000     -0.628260 electrons x Angstroem
 Tr[quadrupol]     -1428.276853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151834 eV
 added-field ion interaction         15.103165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13485E+00    rms(broyden)= 0.13485E+00
  rms(prec ) = 0.15769E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3181
  4.6954  4.6954  2.6171  3.5349  3.5349  2.4459  2.1352  2.1352  2.1998  2.1998
  2.0191  2.0191  0.3917  1.5952  1.3707  1.3707  1.0568  1.0568  0.1516  0.9465
  0.9465  1.0960  1.0960  0.0151  0.0039  0.3988  0.3988  0.6662  0.6662  1.0234
  0.8887  0.8887  0.6612  0.6612  0.5188  0.5188  0.2924  0.4097  0.4097  0.4023
  0.6492  0.5769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.39586302
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.82317199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17320309
  PAW double counting   =     10801.53759364   -10826.41400252
  entropy T*S    EENTRO =        -0.00781884
  eigenvalues    EBANDS =     -1572.29560425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36952705 eV

  energy without entropy =     -237.36170821  energy(sigma->0) =     -237.36561763


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      2.0026: real time      2.0150
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.2532: real time     47.6093
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4595: real time      4.4856
    MIXING:  cpu time      0.2965: real time      0.2990
    --------------------------------------------
      LOOP:  cpu time     54.0182: real time     54.4153

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3876695E-03  (-0.3869383E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4867626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.328254      0.000000     -0.628530 electrons x Angstroem
 Tr[quadrupol]     -1428.284360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151965 eV
 added-field ion interaction         15.109673 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13444E+00    rms(broyden)= 0.13444E+00
  rms(prec ) = 0.15720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3017
  4.7397  4.7397  3.5409  3.5409  2.6323  2.3636  2.3636  2.1388  2.1388  2.2711
  1.9462  1.9462  0.7389  1.6001  1.3694  1.3694  1.1924  1.1924  1.0910  1.0910
  0.9410  0.9410  1.0281  0.4115  0.4115  0.0699  0.0699  0.0069  0.6153  0.6153
  0.8691  0.8691  0.0724  0.6743  0.6743  0.2965  0.3727  0.3727  0.5118  0.5118
  0.6195  0.4860  0.5281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.40224087
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.81117299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17310239
  PAW double counting   =     10801.55414700   -10826.43057603
  entropy T*S    EENTRO =        -0.00780048
  eigenvalues    EBANDS =     -1572.31426628
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36991472 eV

  energy without entropy =     -237.36211424  energy(sigma->0) =     -237.36601448


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      2.0021: real time      2.0134
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     39.9418: real time     40.2530
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4898: real time      4.5164
    MIXING:  cpu time      0.3064: real time      0.3082
    --------------------------------------------
      LOOP:  cpu time     46.7464: real time     47.0973

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2267973E-02  (-0.4457835E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4870612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.331449      0.000000     -0.630043 electrons x Angstroem
 Tr[quadrupol]     -1428.384141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152697 eV
 added-field ion interaction         15.146026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13183E+00    rms(broyden)= 0.13183E+00
  rms(prec ) = 0.15436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3584
  3.6009  4.7626  4.7626  4.1852  4.1852  2.0906  2.0906  2.3290  2.3290  2.2787
  2.0292  1.8499  1.8499  0.3641  0.3641  1.1315  1.1315  1.4223  1.4223  0.9158
  0.9158  0.5230  0.5230  0.0113  0.0178  1.1725  0.5589  0.5589  1.0331  1.0331
  0.9718  0.9718  0.2730  0.2730  0.2972  0.4676  0.4676  0.5785  0.5785  0.7707
  0.7707  0.5685  0.6688  0.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.43786136
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.77176882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17244085
  PAW double counting   =     10801.36324021   -10826.23963494
  entropy T*S    EENTRO =        -0.00779719
  eigenvalues    EBANDS =     -1572.39093496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37218269 eV

  energy without entropy =     -237.36438551  energy(sigma->0) =     -237.36828410


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      2.0009: real time      2.0125
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.8187: real time     38.1295
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4774: real time      4.5060
    MIXING:  cpu time      0.2814: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     44.5845: real time     44.9374

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.8576043E-03  (-0.1897704E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.332627      0.000000     -0.630600 electrons x Angstroem
 Tr[quadrupol]     -1428.418404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152968 eV
 added-field ion interaction         15.159429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13103E+00    rms(broyden)= 0.13103E+00
  rms(prec ) = 0.15347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3181
  5.2702  3.3650  3.5632  3.5632  3.5112  2.8057  2.4368  2.1504  2.1504  1.7246
  1.7246  1.4068  1.4068  0.6360  0.6360  0.9906  0.9906  1.2065  1.2065  1.1224
  1.1224  0.4521  0.4521  0.0137  0.0247  0.0808  0.5098  0.5098  0.7462  0.7462
  0.9474  0.4335  0.4335  0.3619  0.8432  0.6216  0.6216  0.6653  0.6653  0.6048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.45099386
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.75584872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17224777
  PAW double counting   =     10801.27465374   -10826.15097171
  entropy T*S    EENTRO =        -0.00778197
  eigenvalues    EBANDS =     -1572.42074407
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37304030 eV

  energy without entropy =     -237.36525833  energy(sigma->0) =     -237.36914931


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.9988: real time      2.0101
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     49.6116: real time     49.9910
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4889: real time      4.5148
    MIXING:  cpu time      0.2747: real time      0.2761
    --------------------------------------------
      LOOP:  cpu time     56.3801: real time     56.7982

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1654717E-01  (-0.2930668E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309168      0.000000     -0.619499 electrons x Angstroem
 Tr[quadrupol]     -1428.065960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147630 eV
 added-field ion interaction         14.892567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13420E+00    rms(broyden)= 0.13420E+00
  rms(prec ) = 0.15545E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3458
  5.5870  3.3022  3.9969  3.9969  3.4980  2.4920  2.4920  2.1637  2.1637  1.9231
  1.9231  0.5014  0.5014  1.6978  1.0550  1.0550  1.2915  1.2915  1.3544  1.1231
  1.1231  0.5586  0.5586  0.0087  0.0181  0.1510  0.1510  0.9343  0.9343  0.9616
  0.3798  0.3798  0.7528  0.7528  0.6270  0.6270  0.3743  0.6310  0.6310  0.5880
  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.18947031
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.29920277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17785869
  PAW double counting   =     10800.87036660   -10825.74596633
  entropy T*S    EENTRO =        -0.00827187
  eigenvalues    EBANDS =     -1571.60515856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35649313 eV

  energy without entropy =     -237.34822126  energy(sigma->0) =     -237.35235719


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.9966: real time      2.0075
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.7379: real time     48.1491
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4608: real time      4.4854
    MIXING:  cpu time      0.2894: real time      0.2907
    --------------------------------------------
      LOOP:  cpu time     54.4909: real time     54.9389

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.9817326E-03  (-0.3157309E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4903401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304968      0.000000     -0.617512 electrons x Angstroem
 Tr[quadrupol]     -1427.976398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146684 eV
 added-field ion interaction         14.844785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12692E+00    rms(broyden)= 0.12692E+00
  rms(prec ) = 0.14602E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3387
  5.4970  3.2251  3.8728  3.8728  3.4104  2.6992  2.4491  2.4491  1.9870  1.9870
  2.0302  0.4746  0.4746  1.7527  1.0180  1.0180  1.2668  1.2668  1.3979  1.1756
  1.1756  1.2070  0.6524  0.6524  0.0054  0.0181  0.1338  0.1338  0.3962  0.3962
  0.8380  0.8380  0.9696  0.8818  0.3735  0.5977  0.5977  0.6440  0.6440  0.5409
  0.6016  0.6016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14263415
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.43630541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17895601
  PAW double counting   =     10801.04318667   -10825.91887802
  entropy T*S    EENTRO =        -0.00822058
  eigenvalues    EBANDS =     -1571.42129502
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35551139 eV

  energy without entropy =     -237.34729081  energy(sigma->0) =     -237.35140110


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.9998: real time      2.0105
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.8471: real time     47.2288
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4664: real time      4.4916
    MIXING:  cpu time      0.2921: real time      0.2935
    --------------------------------------------
      LOOP:  cpu time     53.6117: real time     54.0307

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5280053E-02  (-0.3268695E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4885664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322492      0.000000     -0.625804 electrons x Angstroem
 Tr[quadrupol]     -1428.213927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150650 eV
 added-field ion interaction         15.044133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11944E+00    rms(broyden)= 0.11944E+00
  rms(prec ) = 0.14109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3586
  5.4614  3.2232  3.8968  3.8968  3.9523  2.5795  2.5795  2.2382  2.2382  0.7473
  1.9610  1.9610  1.8988  1.5825  1.4670  1.3280  1.3280  0.2613  1.1074  1.1074
  0.9599  0.9599  0.7061  0.7061  1.1229  1.1229  0.0545  0.0545  0.0147  0.4266
  0.4266  0.2092  0.8336  0.7817  0.7817  0.3404  0.6427  0.6427  0.5084  0.5084
  0.5623  0.6193  0.6193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.33801546
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.66173720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17290480
  PAW double counting   =     10801.54843282   -10826.42534215
  entropy T*S    EENTRO =        -0.00774503
  eigenvalues    EBANDS =     -1572.38973094
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36079145 eV

  energy without entropy =     -237.35304642  energy(sigma->0) =     -237.35691893


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.9984: real time      2.0096
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.3687: real time     47.7253
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4748: real time      4.5080
    MIXING:  cpu time      0.3098: real time      0.3116
    --------------------------------------------
      LOOP:  cpu time     54.1578: real time     54.5606

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1243280E-01  (-0.1731458E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4853273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.332046      0.000000     -0.630325 electrons x Angstroem
 Tr[quadrupol]     -1428.311225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152834 eV
 added-field ion interaction         15.152817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14198E+00    rms(broyden)= 0.14198E+00
  rms(prec ) = 0.16660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3605
  5.4181  3.1374  3.9846  3.9846  3.9640  2.5630  2.5630  0.8891  2.4706  2.2514
  2.2514  1.9926  1.9926  1.4481  1.4481  1.2990  1.2990  0.2301  0.9548  0.9548
  1.0818  1.0818  1.2708  0.6865  0.6865  1.1590  0.0378  0.0378  0.0199  0.4395
  0.4395  0.2111  0.9276  0.6833  0.6833  0.7553  0.7553  0.5870  0.5870  0.7222
  0.4965  0.4965  0.5787  0.3401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.44451551
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.21604793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16796301
  PAW double counting   =     10802.01883861   -10826.89605574
  entropy T*S    EENTRO =        -0.00821610
  eigenvalues    EBANDS =     -1572.94863242
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37322425 eV

  energy without entropy =     -237.36500815  energy(sigma->0) =     -237.36911620


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.9991: real time      2.0112
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.0085: real time     49.3851
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4860: real time      4.5206
    MIXING:  cpu time      0.2819: real time      0.2840
    --------------------------------------------
      LOOP:  cpu time     55.7816: real time     56.2070

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4509167E-02  (-0.1351496E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4839813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.337948      0.000000     -0.633118 electrons x Angstroem
 Tr[quadrupol]     -1428.313100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154192 eV
 added-field ion interaction         15.219955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15008E+00    rms(broyden)= 0.15008E+00
  rms(prec ) = 0.17624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  5.4735  4.6367  2.4705  2.8109  2.8109  2.3623  2.3623  2.3425  2.3425  1.8851
  1.8851  2.0913  1.3835  1.3835  0.4377  0.4377  0.6416  0.6416  1.2641  1.0246
  1.0246  0.0054  0.0685  0.0685  0.4698  0.4698  0.8711  0.8711  0.9087  0.9087
  0.2894  0.8322  0.7109  0.7109  0.6256  0.6256  0.3802  0.6069  0.6069  0.4682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51029603
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.86541343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16525447
  PAW double counting   =     10802.21157745   -10827.08890056
  entropy T*S    EENTRO =        -0.00846722
  eigenvalues    EBANDS =     -1573.36649096
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37773342 eV

  energy without entropy =     -237.36926620  energy(sigma->0) =     -237.37349981


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.9848: real time      1.9976
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     46.2584: real time     46.6165
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4717: real time      4.4965
    MIXING:  cpu time      0.2776: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     52.9999: real time     53.3978

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5515771E-02  (-0.1363703E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4815011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.330231      0.000000     -0.629466 electrons x Angstroem
 Tr[quadrupol]     -1428.236549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152418 eV
 added-field ion interaction         15.132163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17107E+00    rms(broyden)= 0.17107E+00
  rms(prec ) = 0.19967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3117
  5.4549  4.6557  2.6723  3.2389  2.6441  2.5110  2.5110  2.3198  2.0730  2.0730
  1.7704  1.7704  0.5232  0.5232  1.4677  1.3916  1.3916  0.8881  0.8881  0.0152
  0.0053  0.0398  1.0019  1.0019  0.5262  0.5262  0.8893  0.8893  0.9253  0.9253
  0.3619  0.3619  0.8306  0.6992  0.6992  0.6261  0.6261  0.3843  0.6220  0.5796
  0.4766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.42427759
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.02172895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15648146
  PAW double counting   =     10802.09255037   -10826.96949015
  entropy T*S    EENTRO =        -0.00828128
  eigenvalues    EBANDS =     -1574.11043749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37221765 eV

  energy without entropy =     -237.36393636  energy(sigma->0) =     -237.36807700


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.9819: real time      1.9928
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     53.5250: real time     53.9452
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4800: real time      4.5058
    MIXING:  cpu time      0.2839: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     60.2770: real time     60.7354

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3690724E-02  (-0.1468774E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4808702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.333956      0.000000     -0.631229 electrons x Angstroem
 Tr[quadrupol]     -1428.326022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153273 eV
 added-field ion interaction         15.174544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17379E+00    rms(broyden)= 0.17379E+00
  rms(prec ) = 0.20307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3094
  5.9138  4.6528  2.6717  2.8877  2.6629  2.6629  2.5837  2.4392  2.0801  2.0801
  2.0114  1.4644  1.4644  0.5080  0.5080  0.7959  0.7959  1.3830  1.2059  1.2059
  0.0051  0.0674  0.0674  0.3845  0.3845  1.0075  1.0075  0.9023  0.9023  0.7158
  0.7158  0.5009  0.5009  0.9053  0.9053  0.7205  0.7205  0.3441  0.6738  0.6071
  0.5050  0.4725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.46580362
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.90954901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15610900
  PAW double counting   =     10802.04648660   -10826.92340577
  entropy T*S    EENTRO =        -0.00833079
  eigenvalues    EBANDS =     -1574.26743284
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37590837 eV

  energy without entropy =     -237.36757758  energy(sigma->0) =     -237.37174298


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9943
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     39.0508: real time     39.3567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4684: real time      4.4938
    MIXING:  cpu time      0.2967: real time      0.2985
    --------------------------------------------
      LOOP:  cpu time     45.8057: real time     46.1495

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4310438E-03  (-0.8328465E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4808347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.334412      0.000000     -0.631445 electrons x Angstroem
 Tr[quadrupol]     -1428.346602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153378 eV
 added-field ion interaction         15.179732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17394E+00    rms(broyden)= 0.17394E+00
  rms(prec ) = 0.20327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3051
  5.8567  4.6496  2.6540  2.7885  2.7885  2.6838  2.6838  2.6283  2.1807  1.9861
  1.9861  1.4605  1.4605  0.6701  0.6701  1.3826  1.3358  1.3358  0.3849  0.3849
  0.7390  0.7390  0.8230  0.8230  0.9677  0.9677  0.0078  0.0413  0.9042  0.9042
  0.2499  0.2499  0.2511  0.6978  0.6978  0.9205  0.7543  0.7543  0.5007  0.5007
  0.4867  0.6141  0.5515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.47088717
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.90463518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15582280
  PAW double counting   =     10802.01084702   -10826.88772123
  entropy T*S    EENTRO =        -0.00833541
  eigenvalues    EBANDS =     -1574.27761538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37633941 eV

  energy without entropy =     -237.36800400  energy(sigma->0) =     -237.37217171


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.9806: real time      1.9954
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.1238: real time     35.3838
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4918: real time      4.5206
    MIXING:  cpu time      0.3034: real time      0.3060
    --------------------------------------------
      LOOP:  cpu time     41.9056: real time     42.2117

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.4496760E-03  (-0.2182167E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4809595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.334251      0.000000     -0.631368 electrons x Angstroem
 Tr[quadrupol]     -1428.357399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153341 eV
 added-field ion interaction         15.177893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17319E+00    rms(broyden)= 0.17319E+00
  rms(prec ) = 0.20238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3199
  5.8706  4.9130  2.6340  3.0428  3.0428  2.6040  2.6040  2.6283  2.1447  2.0159
  2.0159  1.4557  1.4557  0.9919  0.9919  0.6205  0.6205  1.4670  1.2692  1.2692
  0.0045  0.0758  0.0758  0.3661  0.3661  1.0267  1.0267  0.8083  0.8083  0.8856
  0.8856  0.7477  0.7477  0.6161  0.6161  0.9095  0.7787  0.7787  0.3253  0.3935
  0.3935  0.5792  0.5792  0.6224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.46908472
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.90996718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15561474
  PAW double counting   =     10801.96189633   -10826.83873206
  entropy T*S    EENTRO =        -0.00833891
  eigenvalues    EBANDS =     -1574.26985818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37588974 eV

  energy without entropy =     -237.36755083  energy(sigma->0) =     -237.37172028


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9970
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.7334: real time     39.0518
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4673: real time      4.4921
    MIXING:  cpu time      0.2863: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     45.4764: real time     45.8349

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1032966E-04  (-0.1970421E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4809380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.334148      0.000000     -0.631319 electrons x Angstroem
 Tr[quadrupol]     -1428.354645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153317 eV
 added-field ion interaction         15.176723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17336E+00    rms(broyden)= 0.17336E+00
  rms(prec ) = 0.20258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2792
  5.6290  2.6961  3.5251  2.5316  2.5316  2.6818  2.5940  2.2185  2.0609  2.0609
  1.6302  1.6302  1.5798  0.3309  0.3309  1.1172  1.1172  0.6210  0.6210  0.8921
  0.8921  1.1039  1.1039  0.9941  0.9941  0.0003  0.0487  0.8744  0.8744  0.6629
  0.6629  0.2581  0.2581  0.8191  0.6796  0.6796  0.5617  0.5617  0.3401  0.3982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.46793874
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.91144920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15560745
  PAW double counting   =     10801.96752847   -10826.84436686
  entropy T*S    EENTRO =        -0.00833757
  eigenvalues    EBANDS =     -1574.26721123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37587941 eV

  energy without entropy =     -237.36754184  energy(sigma->0) =     -237.37171062


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.9801: real time      1.9904
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.4841: real time     47.8552
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4849: real time      4.5116
    MIXING:  cpu time      0.2767: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     54.2317: real time     54.6418

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.7607704E-02  (-0.1864711E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4804575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321656      0.000000     -0.625408 electrons x Angstroem
 Tr[quadrupol]     -1428.025184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150459 eV
 added-field ion interaction         15.034624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18005E+00    rms(broyden)= 0.18005E+00
  rms(prec ) = 0.20986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  5.6451  2.6935  3.5258  2.5722  2.5722  2.6914  2.6011  1.7728  1.7728  2.2520
  2.0555  2.0555  2.0439  1.3402  1.3402  0.1992  0.1992  0.4948  0.4948  0.8558
  0.8558  0.0103  0.0409  1.0636  1.0636  0.9570  0.9570  0.2705  0.2705  0.6845
  0.6845  0.9297  0.8707  0.8707  0.3422  0.7205  0.7205  0.6145  0.6145  0.5174
  0.5174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.32869694
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.35277671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16158661
  PAW double counting   =     10802.89009913   -10827.76761793
  entropy T*S    EENTRO =        -0.00812397
  eigenvalues    EBANDS =     -1573.68454657
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36827170 eV

  energy without entropy =     -237.36014773  energy(sigma->0) =     -237.36420972


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.9842: real time      1.9951
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.6455: real time     50.0084
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4610: real time      4.4871
    MIXING:  cpu time      0.2875: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     56.3844: real time     56.7857

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4915856E-03  (-0.1089810E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4805464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321109      0.000000     -0.625149 electrons x Angstroem
 Tr[quadrupol]     -1428.054444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150335 eV
 added-field ion interaction         15.028397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17922E+00    rms(broyden)= 0.17922E+00
  rms(prec ) = 0.20901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2932
  5.6323  2.7538  3.6560  2.9309  2.9309  2.7042  2.6001  2.2291  1.7402  1.7402
  2.0312  2.0312  2.0214  1.3408  1.3408  0.2020  0.2020  0.5958  0.5958  0.0039
  0.0703  0.8018  0.8018  0.2631  0.2631  1.0123  1.0123  1.0610  1.0610  1.0968
  0.7449  0.7449  0.3286  0.3426  0.6209  0.6209  0.8044  0.8044  0.6988  0.6988
  0.5899  0.5899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.32259520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.39331453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16236877
  PAW double counting   =     10803.00639913   -10827.88400783
  entropy T*S    EENTRO =        -0.00817126
  eigenvalues    EBANDS =     -1573.63806040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36778012 eV

  energy without entropy =     -237.35960886  energy(sigma->0) =     -237.36369449


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.9815: real time      1.9921
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.8991: real time     40.2569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4435: real time      4.5226
    MIXING:  cpu time      0.2937: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     46.6242: real time     47.0734

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3370180E-03  (-0.8429588E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4805836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.320647      0.000000     -0.624931 electrons x Angstroem
 Tr[quadrupol]     -1428.059134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150230 eV
 added-field ion interaction         15.023142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17910E+00    rms(broyden)= 0.17910E+00
  rms(prec ) = 0.20885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2950
  5.5466  2.7950  3.7831  2.9858  2.9858  2.7518  2.5867  2.2944  2.1183  2.1183
  1.7443  1.7443  1.9878  1.3488  1.3488  0.3220  0.3220  0.8997  0.8997  1.0909
  1.0909  1.1006  1.0562  1.0562  0.0040  0.0421  0.4831  0.4831  0.7622  0.7622
  0.2555  0.2555  0.8580  0.8580  0.6120  0.6120  0.6966  0.6966  0.5721  0.5721
  0.3408  0.4206  0.4206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.31744492
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.41250894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16258045
  PAW double counting   =     10803.03561456   -10827.91324249
  entropy T*S    EENTRO =        -0.00818153
  eigenvalues    EBANDS =     -1573.61356087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36744310 eV

  energy without entropy =     -237.35926157  energy(sigma->0) =     -237.36335233


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.9836: real time      1.9947
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     42.0560: real time     42.3601
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4607: real time      4.4867
    MIXING:  cpu time      0.3028: real time      0.3042
    --------------------------------------------
      LOOP:  cpu time     48.8090: real time     49.1515

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4303138E-03  (-0.1870761E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4806284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319756      0.000000     -0.624509 electrons x Angstroem
 Tr[quadrupol]     -1427.916260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150027 eV
 added-field ion interaction         15.013010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17921E+00    rms(broyden)= 0.17921E+00
  rms(prec ) = 0.20885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3400
  4.6140  4.6140  2.8187  3.6011  3.6011  2.7501  2.5842  2.3583  2.1021  2.1021
  1.7950  1.7950  2.0746  1.5275  1.5275  0.4407  0.4407  1.2951  1.2951  1.2343
  0.8581  0.8581  1.0161  1.0161  0.9765  0.9765  0.0000  0.0519  0.3352  0.3352
  0.2595  0.2595  0.6263  0.6263  0.8956  0.3293  0.3293  0.7224  0.7224  0.6486
  0.5928  0.5928  0.6791  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.30751572
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.35834851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16209470
  PAW double counting   =     10802.85474984   -10827.73214417
  entropy T*S    EENTRO =        -0.00816723
  eigenvalues    EBANDS =     -1573.65712393
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36701279 eV

  energy without entropy =     -237.35884555  energy(sigma->0) =     -237.36292917


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.9828: real time      1.9938
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.8049: real time     48.1559
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      4.4747: real time      4.5106
    MIXING:  cpu time      0.2833: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     54.5530: real time     54.9523

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.2844210E-03  (-0.1423845E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4808163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319996      0.000000     -0.624623 electrons x Angstroem
 Tr[quadrupol]     -1427.824589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150082 eV
 added-field ion interaction         15.015740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17824E+00    rms(broyden)= 0.17824E+00
  rms(prec ) = 0.20775E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  4.6097  1.9507  3.1017  3.1017  3.2927  2.6497  2.6497  2.5582  2.3130  0.9234
  0.9234  1.8369  1.8369  1.7067  1.7067  0.9468  0.9468  1.2257  1.2257  1.3106
  1.0834  1.0834  0.0027  0.0473  0.1385  0.4219  0.4219  0.7745  0.7745  0.9899
  0.9899  0.2259  0.5057  0.5057  0.3809  0.4180  0.6305  0.6305  0.6858  0.6858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.31019129
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.21630667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16057625
  PAW double counting   =     10802.76453274   -10827.64180422
  entropy T*S    EENTRO =        -0.00817622
  eigenvalues    EBANDS =     -1573.80015234
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36672837 eV

  energy without entropy =     -237.35855215  energy(sigma->0) =     -237.36264026


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9963
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6752: real time     49.0455
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4614: real time      4.4870
    MIXING:  cpu time      0.2779: real time      0.2793
    --------------------------------------------
      LOOP:  cpu time     55.4056: real time     55.8141

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1145751E-02  (-0.1751062E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4798121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315205      0.000000     -0.622356 electrons x Angstroem
 Tr[quadrupol]     -1427.786385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148994 eV
 added-field ion interaction         14.961243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18334E+00    rms(broyden)= 0.18334E+00
  rms(prec ) = 0.21368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3192
  4.7642  2.2262  3.3022  3.3022  3.3250  2.5586  2.5011  2.5011  2.3053  1.9415
  1.9415  1.8334  1.8334  0.8327  0.8327  1.5935  1.3347  1.3347  0.8410  0.8410
  1.0611  1.0611  0.0011  0.0440  0.7966  0.7966  0.9792  0.9792  0.1858  0.1858
  0.4336  0.4336  0.5600  0.5600  0.3631  0.4115  0.7241  0.7241  0.6141  0.6141
  0.6135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25678126
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.71595822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16801550
  PAW double counting   =     10803.11323682   -10827.99119687
  entropy T*S    EENTRO =        -0.00821387
  eigenvalues    EBANDS =     -1573.25494953
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36787412 eV

  energy without entropy =     -237.35966025  energy(sigma->0) =     -237.36376718


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.9841: real time      1.9960
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.7272: real time     52.1226
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4786: real time      4.5065
    MIXING:  cpu time      0.2833: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     58.4791: real time     58.9159

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1529365E-02  (-0.1134633E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4792714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.316741      0.000000     -0.623082 electrons x Angstroem
 Tr[quadrupol]     -1427.830652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149342 eV
 added-field ion interaction         14.978708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18592E+00    rms(broyden)= 0.18592E+00
  rms(prec ) = 0.21680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  4.7636  2.3292  3.4884  3.2732  3.2732  2.5444  2.5254  2.5254  2.3119  1.8242
  1.8242  1.9308  1.9308  0.8573  0.8573  1.5768  1.3444  1.3444  0.1717  0.8821
  0.8821  1.0569  1.0569  0.0001  1.1311  0.0683  0.7716  0.7716  0.1648  0.4282
  0.4282  0.5620  0.5620  0.3447  0.3988  0.8567  0.5867  0.5867  0.6117  0.6117
  0.7111  0.7111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27389799
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.71140268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16817478
  PAW double counting   =     10803.12880566   -10828.00675748
  entropy T*S    EENTRO =        -0.00809120
  eigenvalues    EBANDS =     -1573.27844135
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36940348 eV

  energy without entropy =     -237.36131228  energy(sigma->0) =     -237.36535788


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9892
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6181: real time     49.0235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4555: real time      4.4871
    MIXING:  cpu time      0.2968: real time      0.2997
    --------------------------------------------
      LOOP:  cpu time     55.3520: real time     55.8055

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.3697121E-03  (-0.5289164E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4790761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315813      0.000000     -0.622643 electrons x Angstroem
 Tr[quadrupol]     -1427.639785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149132 eV
 added-field ion interaction         14.968155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18576E+00    rms(broyden)= 0.18576E+00
  rms(prec ) = 0.21667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  4.6912  2.6233  3.5333  3.1873  3.1873  2.7111  2.7111  2.5094  2.2438  2.2438
  1.8786  1.8786  1.8040  1.8040  0.6492  0.6492  1.2390  1.2390  1.4310  1.2922
  1.2922  0.8527  0.8527  0.0031  0.9625  0.9625  1.0063  0.0657  0.1364  0.2599
  0.2599  0.4603  0.4603  0.7468  0.7468  0.5269  0.5269  0.4003  0.6881  0.6728
  0.6728  0.5922  0.5922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.26355579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.52556671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16728381
  PAW double counting   =     10802.66318681   -10827.54055458
  entropy T*S    EENTRO =        -0.00817436
  eigenvalues    EBANDS =     -1573.45317532
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36903377 eV

  energy without entropy =     -237.36085941  energy(sigma->0) =     -237.36494659


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.9802: real time      1.9941
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.3827: real time     45.7336
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4783: real time      4.5051
    MIXING:  cpu time      0.2991: real time      0.3013
    --------------------------------------------
      LOOP:  cpu time     52.1464: real time     52.5401

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2446375E-01  (-0.1486551E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4775033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349392      0.000000     -0.638533 electrons x Angstroem
 Tr[quadrupol]     -1427.993007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156841 eV
 added-field ion interaction         15.350141 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18764E+00    rms(broyden)= 0.18764E+00
  rms(prec ) = 0.22008E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3321
  5.0941  2.8158  3.4982  3.1791  3.1791  2.7836  2.7836  2.4979  2.2700  2.2446
  1.9083  1.9083  1.7608  1.7608  0.7661  0.7661  1.5705  0.3395  1.1783  1.1783
  1.2906  1.2906  0.8426  0.8426  0.9575  0.9575  0.0015  0.0165  0.9126  0.9126
  0.7186  0.7186  0.1658  0.4644  0.4644  0.3620  0.3620  0.5333  0.5333  0.3454
  0.6548  0.6548  0.5636  0.5636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.63783257
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.51050202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15621789
  PAW double counting   =     10800.52839243   -10825.40314164
  entropy T*S    EENTRO =        -0.00832375
  eigenvalues    EBANDS =     -1574.85838381
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39349752 eV

  energy without entropy =     -237.38517377  energy(sigma->0) =     -237.38933565


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.9808: real time      1.9924
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9125: real time     50.2952
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4716: real time      4.4978
    MIXING:  cpu time      0.2864: real time      0.2883
    --------------------------------------------
      LOOP:  cpu time     56.6575: real time     57.0799

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1658828E-02  (-0.4099474E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.350513      0.000000     -0.639063 electrons x Angstroem
 Tr[quadrupol]     -1428.021775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157101 eV
 added-field ion interaction         15.362886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18908E+00    rms(broyden)= 0.18908E+00
  rms(prec ) = 0.22184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3085
  5.4924  2.5167  3.1921  2.8986  2.6810  2.2514  2.2514  2.4043  2.4043  1.9853
  1.9001  1.9001  0.5000  1.4828  1.4828  1.3907  1.3907  0.7165  0.7165  1.0590
  1.0590  1.1735  1.0624  0.0003  0.8319  0.8319  0.0667  0.1486  0.6577  0.6577
  0.7634  0.7634  0.3197  0.3197  0.5220  0.5220  0.4696  0.4696  0.5979  0.4862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.65031761
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.50064333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15604174
  PAW double counting   =     10800.48936273   -10825.36404798
  entropy T*S    EENTRO =        -0.00846427
  eigenvalues    EBANDS =     -1574.88213365
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39515635 eV

  energy without entropy =     -237.38669208  energy(sigma->0) =     -237.39092421


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.9857: real time      1.9967
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6645: real time     45.0318
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4973: real time      4.5282
    MIXING:  cpu time      0.2720: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     51.4255: real time     51.8375

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1009170E-02  (-0.7085737E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4772829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.351928      0.000000     -0.639733 electrons x Angstroem
 Tr[quadrupol]     -1428.011189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157431 eV
 added-field ion interaction         15.378979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18964E+00    rms(broyden)= 0.18964E+00
  rms(prec ) = 0.22214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3567
  5.4448  2.5725  3.9919  3.1237  3.1237  2.9438  2.5213  2.3629  2.1970  1.7691
  1.7691  0.4574  1.8755  0.7052  0.7052  1.2742  1.2742  1.5368  1.5368  1.2662
  1.2662  1.1427  1.1427  0.0007  0.8583  0.8583  0.0551  0.1388  0.7258  0.7258
  0.8540  0.8540  0.3163  0.3163  0.4907  0.4907  0.5459  0.5459  0.7125  0.5309
  0.6027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.66608138
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.69290619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15738074
  PAW double counting   =     10800.56507686   -10825.43980226
  entropy T*S    EENTRO =        -0.00841395
  eigenvalues    EBANDS =     -1574.70597457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39414718 eV

  energy without entropy =     -237.38573323  energy(sigma->0) =     -237.38994021


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.9846: real time      1.9959
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.9379: real time     43.2717
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4693: real time      4.4956
    MIXING:  cpu time      0.2885: real time      0.2899
    --------------------------------------------
      LOOP:  cpu time     49.6864: real time     50.0592

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2562764E-02  (-0.4799941E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348291      0.000000     -0.638012 electrons x Angstroem
 Tr[quadrupol]     -1427.895465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156585 eV
 added-field ion interaction         15.337616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19148E+00    rms(broyden)= 0.19148E+00
  rms(prec ) = 0.22407E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3484
  5.8406  4.1596  1.9910  3.0475  3.0475  3.0446  2.4084  2.3274  2.1639  2.1639
  0.5139  0.7654  0.7654  1.7130  1.7130  1.6151  1.6151  1.2566  1.2566  1.4129
  1.1309  1.1309  1.2068  0.0007  0.0429  0.8001  0.8001  0.1719  0.8112  0.8112
  0.2601  0.5175  0.5175  0.8410  0.8410  0.3347  0.5330  0.5330  0.6080  0.6080
  0.6046  0.7045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62556357
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.71018634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15752902
  PAW double counting   =     10800.53079948   -10825.40523230
  entropy T*S    EENTRO =        -0.00829451
  eigenvalues    EBANDS =     -1574.65129966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39670994 eV

  energy without entropy =     -237.38841543  energy(sigma->0) =     -237.39256269


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.9857: real time      1.9964
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     43.8577: real time     44.2045
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4838: real time      4.5104
    MIXING:  cpu time      0.2915: real time      0.2930
    --------------------------------------------
      LOOP:  cpu time     50.6255: real time     51.0110

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.3549761E-02  (-0.1678042E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4775956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.347107      0.000000     -0.637452 electrons x Angstroem
 Tr[quadrupol]     -1427.885394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156310 eV
 added-field ion interaction         15.324137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18957E+00    rms(broyden)= 0.18957E+00
  rms(prec ) = 0.22165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3744
  5.8308  3.8385  3.8385  3.6365  1.9121  3.0500  2.3907  2.3907  2.1927  2.1927
  0.6053  2.0566  1.8308  1.8308  0.7573  0.7573  1.4812  1.4812  1.2820  1.2820
  1.1481  1.1481  1.1398  0.0025  0.8089  0.8089  0.0561  0.9690  0.9690  0.1774
  0.5037  0.5037  0.2617  0.3106  0.3106  0.7290  0.7290  0.5277  0.5277  0.8049
  0.6136  0.7056  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.61235975
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.70723147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15801908
  PAW double counting   =     10800.69760247   -10825.57229331
  entropy T*S    EENTRO =        -0.00806447
  eigenvalues    EBANDS =     -1574.63796304
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39316018 eV

  energy without entropy =     -237.38509571  energy(sigma->0) =     -237.38912795


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.9805: real time      1.9914
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.0426: real time     45.3817
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4632: real time      4.4909
    MIXING:  cpu time      0.3099: real time      0.3115
    --------------------------------------------
      LOOP:  cpu time     51.8023: real time     52.1816

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2299109E-01  (-0.1197455E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4891991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349593      0.000000     -0.638628 electrons x Angstroem
 Tr[quadrupol]     -1427.830041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156887 eV
 added-field ion interaction         15.352417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11346E+00    rms(broyden)= 0.11346E+00
  rms(prec ) = 0.13504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3744
  4.9779  4.9779  4.8025  3.6272  1.6726  2.4346  2.4346  2.2536  2.2536  2.2676
  1.8912  1.8912  2.0060  0.6061  0.9487  0.9487  1.2880  1.2880  1.3526  1.3526
  1.2731  1.2731  0.9270  0.9270  1.0209  1.0209  1.0904  0.0028  0.0642  0.0642
  0.1765  0.6149  0.6149  0.5236  0.5236  0.7884  0.7302  0.7302  0.3725  0.3725
  0.6165  0.5189  0.5189  0.4351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.64006214
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.57201497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15211677
  PAW double counting   =     10800.41039177   -10825.28572777
  entropy T*S    EENTRO =        -0.00790862
  eigenvalues    EBANDS =     -1575.77149922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37016909 eV

  energy without entropy =     -237.36226047  energy(sigma->0) =     -237.36621478


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.9819: real time      1.9929
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.8267: real time     51.2352
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4679: real time      4.4940
    MIXING:  cpu time      0.2824: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     57.5648: real time     58.0120

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3489284E-02  (-0.8777420E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4916474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348066      0.000000     -0.637905 electrons x Angstroem
 Tr[quadrupol]     -1427.463943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156533 eV
 added-field ion interaction         15.335050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93307E-01    rms(broyden)= 0.93306E-01
  rms(prec ) = 0.11342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3448
  5.5560  3.7467  3.7467  1.7934  3.2531  2.9023  2.5542  2.0627  2.0627  2.0192
  1.7830  1.7830  1.1955  1.1955  1.3584  1.3584  0.4484  1.3821  1.2492  1.2492
  0.4350  0.4350  1.0916  0.0016  0.0690  0.7068  0.7068  0.8770  0.8770  0.8237
  0.7728  0.7728  0.4500  0.4500  0.2005  0.6032  0.6032  0.3087  0.4531  0.4531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62305005
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.30849034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15547228
  PAW double counting   =     10800.35111259   -10825.22692822
  entropy T*S    EENTRO =        -0.00753696
  eigenvalues    EBANDS =     -1576.01777002
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36667981 eV

  energy without entropy =     -237.35914285  energy(sigma->0) =     -237.36291133


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.9762: real time      2.0015
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.9460: real time     49.3383
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4403: real time      4.4836
    MIXING:  cpu time      0.2802: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     55.6487: real time     56.1112

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3106575E-02  (-0.3282745E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.343306      0.000000     -0.635653 electrons x Angstroem
 Tr[quadrupol]     -1427.203279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155429 eV
 added-field ion interaction         15.280907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94905E-01    rms(broyden)= 0.94905E-01
  rms(prec ) = 0.11504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3799
  5.5283  5.5283  3.2174  3.2174  3.2772  1.5972  2.8043  0.8637  1.1932  1.1932
  2.2063  1.6886  1.6886  1.8881  1.8881  1.8802  1.4270  1.3979  1.1338  1.1338
  1.0607  1.0607  0.3541  0.3541  0.8767  0.8767  0.6989  0.6989  0.0019  0.0633
  0.8446  0.7127  0.7127  0.3788  0.3788  0.6009  0.6009  0.2447  0.3138  0.4948
  0.4948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.57001008
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.33222090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15656831
  PAW double counting   =     10800.56932443   -10825.44544712
  entropy T*S    EENTRO =        -0.00753430
  eigenvalues    EBANDS =     -1575.93868453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36357324 eV

  energy without entropy =     -237.35603893  energy(sigma->0) =     -237.35980609


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.9931: real time      2.0044
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.9691: real time     43.2825
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4602: real time      4.4944
    MIXING:  cpu time      0.2791: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     49.7074: real time     50.0684

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.1495236E-02  (-0.6695989E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4912652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.341846      0.000000     -0.634962 electrons x Angstroem
 Tr[quadrupol]     -1427.159352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155091 eV
 added-field ion interaction         15.264293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95995E-01    rms(broyden)= 0.95995E-01
  rms(prec ) = 0.11623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3878
  5.5122  5.5122  3.3497  3.3497  3.3485  1.5469  1.0891  2.8030  1.1746  1.1746
  2.0389  2.0389  2.1730  2.1066  1.7525  1.7525  1.4258  1.1275  1.1275  1.2532
  1.1031  1.1031  0.9217  0.9217  0.3504  0.3504  0.0030  0.0682  0.7394  0.7394
  0.4481  0.4481  0.6915  0.6915  0.7823  0.2261  0.5876  0.5876  0.6779  0.3158
  0.4379  0.4379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.55373479
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.28923768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15597505
  PAW double counting   =     10800.46121473   -10825.33718981
  entropy T*S    EENTRO =        -0.00757334
  eigenvalues    EBANDS =     -1575.96341254
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36207800 eV

  energy without entropy =     -237.35450466  energy(sigma->0) =     -237.35829133


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.9842: real time      1.9975
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     36.3195: real time     36.5952
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4419: real time      4.4695
    MIXING:  cpu time      0.2997: real time      0.3012
    --------------------------------------------
      LOOP:  cpu time     43.0514: real time     43.3695

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2460312E-02  (-0.1995603E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.339498      0.000000     -0.633851 electrons x Angstroem
 Tr[quadrupol]     -1427.103816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154549 eV
 added-field ion interaction         15.237588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92739E-01    rms(broyden)= 0.92739E-01
  rms(prec ) = 0.11269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4239
  5.9369  5.9369  2.7056  3.3986  3.3986  3.2711  2.8255  1.4536  1.4536  0.8001
  1.7510  1.7510  2.1872  2.1167  1.9322  1.9322  1.4927  1.1209  1.1209  1.3327
  1.1392  1.1392  0.9875  0.9875  0.2562  0.2562  0.0072  0.0651  0.8057  0.8057
  0.1978  0.5289  0.5289  0.6428  0.6428  0.7629  0.6891  0.6891  0.4737  0.4737
  0.3610  0.4337  0.4337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.52757170
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.31090011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15643628
  PAW double counting   =     10800.48926342   -10825.36536183
  entropy T*S    EENTRO =        -0.00745270
  eigenvalues    EBANDS =     -1575.91358524
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35961769 eV

  energy without entropy =     -237.35216499  energy(sigma->0) =     -237.35589134


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.9943: real time      2.0053
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     44.4042: real time     44.7686
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4672: real time      4.4932
    MIXING:  cpu time      0.3044: real time      0.3064
    --------------------------------------------
      LOOP:  cpu time     51.1768: real time     51.5803

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1915375E-01  (-0.1621136E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.358402      0.000000     -0.642797 electrons x Angstroem
 Tr[quadrupol]     -1427.706536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158942 eV
 added-field ion interaction         15.452631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97688E-01    rms(broyden)= 0.97688E-01
  rms(prec ) = 0.11837E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4380
  5.9171  5.9171  2.7180  3.7090  3.7090  3.0788  2.6718  1.8273  1.8273  2.3582
  2.0429  2.0429  1.8598  1.8598  0.7603  1.8398  1.4209  1.4209  1.1087  1.1087
  1.2020  1.2020  0.9730  0.9730  0.2030  0.2030  0.8253  0.8253  0.0177  0.0571
  0.5438  0.5438  0.1981  0.3508  0.4144  0.4144  0.5961  0.5961  0.6804  0.6804
  0.5278  0.6776  0.6776  0.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.73822195
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.49180075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15823569
  PAW double counting   =     10800.46809323   -10825.34383604
  entropy T*S    EENTRO =        -0.00776462
  eigenvalues    EBANDS =     -1575.96433171
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37877143 eV

  energy without entropy =     -237.37100682  energy(sigma->0) =     -237.37488913


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.9902: real time      2.0012
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.4524: real time     47.8184
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4708: real time      4.5042
    MIXING:  cpu time      0.2865: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     54.2065: real time     54.6184

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2899043E-01  (-0.4971759E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4661527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378358      0.000000     -0.652240 electrons x Angstroem
 Tr[quadrupol]     -1428.286380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163646 eV
 added-field ion interaction         15.679642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20191E+00    rms(broyden)= 0.20191E+00
  rms(prec ) = 0.25195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  5.6455  5.6455  1.9397  3.1497  3.1497  2.0112  2.0112  2.4965  2.3161  2.3161
  1.7190  1.7190  1.7396  1.6366  1.6366  0.4376  0.4376  1.2265  1.2265  0.3769
  0.3769  0.0026  0.0459  0.8295  0.8295  0.9974  0.9974  0.8801  0.8801  0.2062
  0.5282  0.5282  0.7365  0.7365  0.8141  0.4096  0.4096  0.4998  0.4998  0.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96052813
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.56656870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15951536
  PAW double counting   =     10800.48334947   -10825.35890871
  entropy T*S    EENTRO =        -0.01128881
  eigenvalues    EBANDS =     -1576.13879941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40776186 eV

  energy without entropy =     -237.39647305  energy(sigma->0) =     -237.40211746


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.9875: real time      1.9986
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.7065: real time     49.0659
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4891: real time      4.5192
    MIXING:  cpu time      0.2727: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time     55.4619: real time     55.8639

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1719212E-01  (-0.2686632E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4808366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370366      0.000000     -0.648458 electrons x Angstroem
 Tr[quadrupol]     -1428.349655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161754 eV
 added-field ion interaction         15.588733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13712E+00    rms(broyden)= 0.13712E+00
  rms(prec ) = 0.17060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3707
  5.7210  5.7210  2.4300  3.1405  3.1405  2.0705  2.0705  2.4169  2.1727  2.1727
  1.7570  1.7570  0.9512  0.9512  1.7355  1.7355  1.2555  1.2555  0.3600  1.3961
  0.8721  0.8721  0.4943  0.4943  0.0040  0.1007  0.1007  0.1119  1.1163  0.9671
  0.7945  0.7945  0.8377  0.8377  0.7771  0.5665  0.5665  0.5000  0.5000  0.3077
  0.3736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87151096
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.76642450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16027291
  PAW double counting   =     10800.48006078   -10825.35552063
  entropy T*S    EENTRO =        -0.00984093
  eigenvalues    EBANDS =     -1575.83503913
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39056974 eV

  energy without entropy =     -237.38072881  energy(sigma->0) =     -237.38564928


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.9905: real time      2.0018
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.1952: real time     44.5474
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4760: real time      4.5010
    MIXING:  cpu time      0.2887: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time     50.9567: real time     51.3468

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1397694E-01  (-0.9631740E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4695029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379567      0.000000     -0.652812 electrons x Angstroem
 Tr[quadrupol]     -1428.306443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163934 eV
 added-field ion interaction         15.693390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18328E+00    rms(broyden)= 0.18328E+00
  rms(prec ) = 0.23044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3716
  5.8570  5.8570  2.4108  3.0811  2.7501  2.7501  1.9413  1.9413  2.2576  2.2576
  1.7821  1.7821  1.7627  1.7627  0.9624  0.9624  1.1914  1.1914  1.5201  0.3106
  1.2753  1.2753  1.1124  0.8792  0.8792  0.0005  0.0540  0.0540  0.4930  0.4930
  0.8529  0.6149  0.6149  0.7155  0.7155  0.7285  0.2290  0.5650  0.5650  0.3472
  0.3472  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97398936
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.17807215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15859794
  PAW double counting   =     10800.55784181   -10825.43382119
  entropy T*S    EENTRO =        -0.01141242
  eigenvalues    EBANDS =     -1576.53608083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40454668 eV

  energy without entropy =     -237.39313426  energy(sigma->0) =     -237.39884047


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.9868: real time      1.9973
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.7831: real time     45.1164
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4996: real time      4.5284
    MIXING:  cpu time      0.2947: real time      0.2961
    --------------------------------------------
      LOOP:  cpu time     51.5702: real time     51.9444

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1349755E-02  (-0.1164183E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4713407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.380267      0.000000     -0.653143 electrons x Angstroem
 Tr[quadrupol]     -1428.332050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164100 eV
 added-field ion interaction         15.701357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17186E+00    rms(broyden)= 0.17186E+00
  rms(prec ) = 0.21801E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3784
  6.0687  6.0687  2.2389  3.3336  2.9037  2.9037  1.9362  1.9362  2.1912  2.1912
  1.0037  1.0037  1.7565  1.7565  1.6345  1.6345  1.6951  1.2622  1.2622  0.3313
  1.2118  1.2118  1.1624  0.7173  0.7173  0.8706  0.8706  0.0014  0.0852  0.0852
  0.4951  0.4951  0.9716  0.1749  0.6635  0.6635  0.3302  0.5178  0.5178  0.4240
  0.5595  0.5595  0.8543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.98178954
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.09156288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15823066
  PAW double counting   =     10800.89114199   -10825.76749301
  entropy T*S    EENTRO =        -0.01119886
  eigenvalues    EBANDS =     -1576.62851517
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40319692 eV

  energy without entropy =     -237.39199807  energy(sigma->0) =     -237.39759750


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.9909: real time      2.0022
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.4699: real time     47.8206
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4652: real time      4.4915
    MIXING:  cpu time      0.3086: real time      0.3101
    --------------------------------------------
      LOOP:  cpu time     54.2409: real time     54.6307

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6278376E-02  (-0.1480065E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4768341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377668      0.000000     -0.651913 electrons x Angstroem
 Tr[quadrupol]     -1428.324919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163483 eV
 added-field ion interaction         15.671787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14727E+00    rms(broyden)= 0.14727E+00
  rms(prec ) = 0.18751E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3647
  6.1086  6.1086  1.9336  3.3932  2.9385  2.9385  1.8082  1.8082  1.0904  1.0904
  2.1437  2.1437  2.0439  2.0439  1.7251  1.4568  1.4568  1.4819  1.4819  0.3317
  0.8850  0.8850  0.9657  0.9657  1.0955  0.8556  0.8556  0.0011  0.0639  0.0639
  0.4470  0.4470  0.1781  0.8536  0.8536  0.7541  0.7541  0.6099  0.6099  0.3163
  0.3859  0.5668  0.5668  0.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95283708
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.11742434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15856999
  PAW double counting   =     10800.85750360   -10825.73391016
  entropy T*S    EENTRO =        -0.01036985
  eigenvalues    EBANDS =     -1576.56853568
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39691855 eV

  energy without entropy =     -237.38654870  energy(sigma->0) =     -237.39173362


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.9904: real time      2.0009
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.9953: real time     36.3010
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4706: real time      4.5041
    MIXING:  cpu time      0.2846: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     42.7470: real time     43.0984

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.8066782E-03  (-0.1929178E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4766047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378334      0.000000     -0.652228 electrons x Angstroem
 Tr[quadrupol]     -1428.372699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163641 eV
 added-field ion interaction         15.679370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14679E+00    rms(broyden)= 0.14679E+00
  rms(prec ) = 0.18783E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2858
  5.2186  5.2186  1.9693  1.9693  2.6264  2.6264  0.8013  0.8013  2.1303  2.1303
  2.1027  1.5122  1.5122  1.7579  1.7579  1.7064  0.6440  0.6440  1.1571  1.1571
  1.1779  1.1779  1.2959  0.9970  0.9970  0.0198  0.0198  0.1380  0.1380  0.5824
  0.5824  0.7614  0.7614  0.3157  0.3157  0.4392  0.4392  0.6438  0.6438  0.5434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96026145
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.04274043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15834769
  PAW double counting   =     10800.89995895   -10825.77650850
  entropy T*S    EENTRO =        -0.01043912
  eigenvalues    EBANDS =     -1576.65101607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39772523 eV

  energy without entropy =     -237.38728611  energy(sigma->0) =     -237.39250567


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.9893: real time      2.0010
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.2863: real time     46.6365
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      4.4606: real time      4.4899
    MIXING:  cpu time      0.2806: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     53.0239: real time     53.4164

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.9032296E-01  (-0.2498428E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4465633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414714      0.000000     -0.669443 electrons x Angstroem
 Tr[quadrupol]     -1429.173582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172393 eV
 added-field ion interaction         16.093208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25098E+00    rms(broyden)= 0.25098E+00
  rms(prec ) = 0.33679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3048
  5.7309  5.7309  2.8429  2.8429  1.7900  1.7900  2.2574  2.2574  1.5879  1.5879
  2.0656  1.8367  1.8367  1.7882  0.6905  0.6905  0.4698  0.4698  1.0967  1.0967
  1.1818  1.1818  1.2041  1.1618  1.1618  0.3144  0.3144  0.0034  0.0659  0.0659
  0.6590  0.6590  0.2069  0.6109  0.6109  0.4430  0.4430  0.7863  0.7098  0.7098
  0.5429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36534733
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.59418111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15750472
  PAW double counting   =     10800.75041252   -10825.62671537
  entropy T*S    EENTRO =        -0.01197404
  eigenvalues    EBANDS =     -1577.59285305
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48804819 eV

  energy without entropy =     -237.47607415  energy(sigma->0) =     -237.48206117


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.9973: real time      2.0095
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.1500: real time     44.5110
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4795: real time      4.5086
    MIXING:  cpu time      0.2830: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     50.9159: real time     51.3200

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3876674E-01  (-0.2150721E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4452473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400141      0.000000     -0.662548 electrons x Angstroem
 Tr[quadrupol]     -1428.479225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168860 eV
 added-field ion interaction         15.927437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27015E+00    rms(broyden)= 0.27015E+00
  rms(prec ) = 0.35065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3328
  6.1130  6.1130  1.9884  1.9884  2.7485  2.7485  2.4303  2.4303  0.8290  0.8290
  1.9437  1.9437  1.9020  1.4307  1.4307  1.6627  1.6627  0.4823  0.4823  1.3897
  1.3897  1.0489  1.0489  0.4916  0.4916  1.0466  1.0466  0.0022  0.0667  0.0667
  0.6724  0.6724  0.1974  0.5527  0.5527  0.7909  0.6678  0.6678  0.4423  0.4423
  0.4580  0.6113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20310994
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.87385677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15763759
  PAW double counting   =     10800.81867918   -10825.69456630
  entropy T*S    EENTRO =        -0.01406711
  eigenvalues    EBANDS =     -1577.11062879
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44928145 eV

  energy without entropy =     -237.43521434  energy(sigma->0) =     -237.44224789


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.9943: real time      2.0052
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.8865: real time     45.3250
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4634: real time      4.4958
    MIXING:  cpu time      0.2950: real time      0.2967
    --------------------------------------------
      LOOP:  cpu time     51.6451: real time     52.1286

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3109190E-01  (-0.5028210E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4463446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.407724      0.000000     -0.666136 electrons x Angstroem
 Tr[quadrupol]     -1429.409208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170694 eV
 added-field ion interaction         16.013696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25694E+00    rms(broyden)= 0.25694E+00
  rms(prec ) = 0.34154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3303
  6.1671  6.1671  2.7466  2.7466  2.6002  2.6002  1.2572  1.7977  1.7977  2.0121
  2.0121  1.8896  1.5824  1.5824  1.6278  1.6278  0.4614  0.5681  0.5681  1.3518
  1.3518  0.9947  0.9947  0.6450  0.6450  1.0075  1.0075  0.8787  0.8787  0.6295
  0.6295  0.0022  0.0595  0.0595  0.1709  0.6012  0.6012  0.6157  0.6157  0.4375
  0.4375  0.4835  0.2932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.28753456
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.52309909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16186844
  PAW double counting   =     10800.90557913   -10825.78075113
  entropy T*S    EENTRO =        -0.01159373
  eigenvalues    EBANDS =     -1576.58432233
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48037335 eV

  energy without entropy =     -237.46877961  energy(sigma->0) =     -237.47457648


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.9904: real time      2.0033
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.6034: real time     50.0041
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4824: real time      4.5158
    MIXING:  cpu time      0.3027: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time     56.3852: real time     56.8347

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3347444E-01  (-0.7922289E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4505924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398923      0.000000     -0.661971 electrons x Angstroem
 Tr[quadrupol]     -1429.317625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168566 eV
 added-field ion interaction         15.913585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24101E+00    rms(broyden)= 0.24101E+00
  rms(prec ) = 0.32034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
  6.5970  6.5970  2.7757  2.7757  2.7045  2.7045  1.8415  1.8415  1.2319  1.9881
  1.9881  1.5571  1.5571  1.7332  1.6415  1.6415  0.4862  0.5959  0.5959  1.3375
  1.3375  0.8851  0.8851  0.7569  0.7569  0.9707  0.9707  0.9350  0.9350  0.0041
  0.0443  0.0443  0.2238  0.2238  0.5273  0.5273  0.2284  0.6996  0.6996  0.5971
  0.5971  0.4488  0.4488  0.4798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18955158
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.61062138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16079096
  PAW double counting   =     10800.53030742   -10825.40477488
  entropy T*S    EENTRO =        -0.01205787
  eigenvalues    EBANDS =     -1576.36450553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44689891 eV

  energy without entropy =     -237.43484103  energy(sigma->0) =     -237.44086997


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.9887: real time      2.0018
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.4904: real time     47.8799
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4771: real time      4.5035
    MIXING:  cpu time      0.2859: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     54.2481: real time     54.6785

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5976413E-03  (-0.2959698E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4502945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398800      0.000000     -0.661913 electrons x Angstroem
 Tr[quadrupol]     -1429.305897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168536 eV
 added-field ion interaction         15.912177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24265E+00    rms(broyden)= 0.24265E+00
  rms(prec ) = 0.32226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3031
  5.6791  5.6791  2.8979  2.8979  2.5319  2.5319  1.0310  1.6205  1.6205  2.0679
  2.0679  0.7284  0.7284  1.6187  1.6187  0.4746  1.5971  1.5971  1.5367  0.8806
  0.8806  1.0291  1.0291  0.9961  0.9961  0.1280  0.1280  0.0036  0.0476  0.6432
  0.6432  0.1815  0.3710  0.3710  0.3103  0.5591  0.5591  0.5902  0.5902  0.6612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18817362
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.71186714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16139722
  PAW double counting   =     10800.49944751   -10825.37397389
  entropy T*S    EENTRO =        -0.01200202
  eigenvalues    EBANDS =     -1576.26308265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44749655 eV

  energy without entropy =     -237.43549453  energy(sigma->0) =     -237.44149554


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.9909: real time      2.0021
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0961: real time     45.4182
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4984: real time      4.5243
    MIXING:  cpu time      0.2713: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time     51.8628: real time     52.2238

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1118487E-01  (-0.2017418E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4567990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394783      0.000000     -0.660012 electrons x Angstroem
 Tr[quadrupol]     -1429.263469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167570 eV
 added-field ion interaction         15.866487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21878E+00    rms(broyden)= 0.21878E+00
  rms(prec ) = 0.28883E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2993
  5.5733  5.5733  2.9374  2.9374  1.1159  2.6095  2.4072  1.6472  1.6472  2.0809
  2.0809  0.7480  0.7480  1.6558  1.6558  1.6577  1.6577  0.4741  1.4448  0.9680
  0.9680  1.1488  1.1488  0.8632  0.8632  0.4109  0.4109  0.7929  0.7929  0.6303
  0.6303  0.6637  0.6637  0.5967  0.1076  0.1076  0.0043  0.0611  0.1939  0.2962
  0.2962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14344962
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.75498853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16238423
  PAW double counting   =     10800.91782243   -10825.79239318
  entropy T*S    EENTRO =        -0.01249599
  eigenvalues    EBANDS =     -1576.16450105
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43631168 eV

  energy without entropy =     -237.42381569  energy(sigma->0) =     -237.43006368


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.9914: real time      2.0020
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.9580: real time     43.2939
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4651: real time      4.4915
    MIXING:  cpu time      0.2861: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     49.7065: real time     50.0816

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2607418E-01  (-0.2370706E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4436127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403129      0.000000     -0.663961 electrons x Angstroem
 Tr[quadrupol]     -1429.223383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169581 eV
 added-field ion interaction         15.961424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27166E+00    rms(broyden)= 0.27166E+00
  rms(prec ) = 0.35655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2687
  5.5167  5.5167  2.7322  2.7322  2.5226  1.0571  2.3204  2.3204  2.0449  2.0449
  1.6530  1.6530  0.5059  0.5239  0.5239  1.6022  1.2541  1.2541  1.3967  1.3967
  1.4031  0.6313  0.6313  1.0902  1.0902  0.4656  0.4656  0.7869  0.7869  0.1332
  0.1332  0.0021  0.0291  0.6456  0.6456  0.2211  0.3895  0.4698  0.4698  0.7482
  0.7482  0.7268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23637582
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.35115773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16024354
  PAW double counting   =     10800.72897290   -10825.60333565
  entropy T*S    EENTRO =        -0.01271653
  eigenvalues    EBANDS =     -1576.68517901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46238585 eV

  energy without entropy =     -237.44966932  energy(sigma->0) =     -237.45602759


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.9873: real time      2.0036
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.2440: real time     47.5959
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4946: real time      4.5261
    MIXING:  cpu time      0.2943: real time      0.2957
    --------------------------------------------
      LOOP:  cpu time     54.0263: real time     54.4275

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3754279E-02  (-0.5508954E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4436442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.404731      0.000000     -0.664720 electrons x Angstroem
 Tr[quadrupol]     -1429.257030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169969 eV
 added-field ion interaction         15.979653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27114E+00    rms(broyden)= 0.27114E+00
  rms(prec ) = 0.35621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2939
  5.8555  5.8555  2.9003  2.9003  2.6771  1.0567  1.7476  1.7476  2.1733  2.1733
  1.9733  1.9733  1.8365  0.6149  0.6149  0.4557  1.3197  1.3197  0.7367  0.7367
  1.3413  1.3413  1.3063  1.0872  1.0872  0.9318  0.9318  0.1342  0.1342  0.0017
  0.0311  0.3841  0.3841  0.7547  0.7547  0.6198  0.6198  0.7379  0.6556  0.6556
  0.5290  0.2732  0.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25421666
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.36742467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16022407
  PAW double counting   =     10800.87764441   -10825.75223657
  entropy T*S    EENTRO =        -0.01257796
  eigenvalues    EBANDS =     -1576.69039687
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46614013 eV

  energy without entropy =     -237.45356217  energy(sigma->0) =     -237.45985115


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.9916: real time      2.0023
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.1937: real time     40.5141
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4565: real time      4.4921
    MIXING:  cpu time      0.3082: real time      0.3106
    --------------------------------------------
      LOOP:  cpu time     46.9563: real time     47.3255

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.4731253E-02  (-0.7570417E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4433607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405847      0.000000     -0.665247 electrons x Angstroem
 Tr[quadrupol]     -1429.303064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170239 eV
 added-field ion interaction         15.992340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27183E+00    rms(broyden)= 0.27183E+00
  rms(prec ) = 0.35712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2897
  5.7070  5.7070  3.0861  2.7970  2.7970  1.2331  2.2933  2.2933  1.6883  1.6883
  2.1148  1.8839  1.8839  0.7651  1.3097  1.3097  0.4810  0.5253  0.5253  0.8446
  0.8446  1.3520  1.3520  1.3033  1.1080  1.1080  0.7970  0.7970  0.1181  0.1181
  0.0040  0.0324  0.8327  0.8327  0.4007  0.4007  0.6320  0.6320  0.7039  0.7039
  0.4969  0.5354  0.5354  0.1719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26663392
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.39427157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16085605
  PAW double counting   =     10800.80414017   -10825.67859322
  entropy T*S    EENTRO =        -0.01261307
  eigenvalues    EBANDS =     -1576.68143447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47087138 eV

  energy without entropy =     -237.45825832  energy(sigma->0) =     -237.46456485


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      2.0017
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.2940: real time     43.6069
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4946: real time      4.5214
    MIXING:  cpu time      0.2794: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     50.0624: real time     50.4168

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4990912E-03  (-0.2678681E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4432951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405973      0.000000     -0.665307 electrons x Angstroem
 Tr[quadrupol]     -1429.358215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170269 eV
 added-field ion interaction         15.993773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27288E+00    rms(broyden)= 0.27288E+00
  rms(prec ) = 0.35809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2535
  5.0600  5.0600  3.2409  2.4223  2.4223  1.0801  1.0801  2.1301  2.1301  1.5242
  1.5242  1.7288  1.7288  1.6772  1.4124  1.4124  0.5940  0.5940  1.4928  0.3847
  0.7957  0.7957  1.1812  0.9170  0.9170  0.2281  0.2281  0.0019  0.0276  0.9471
  0.9471  0.4199  0.4199  0.5972  0.5972  0.7433  0.2389  0.3537  0.5429  0.5429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26803617
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.51256251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16190235
  PAW double counting   =     10801.18297148   -10826.05765373
  entropy T*S    EENTRO =        -0.01260953
  eigenvalues    EBANDS =     -1576.56586550
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47137048 eV

  energy without entropy =     -237.45876094  energy(sigma->0) =     -237.46506571


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.9945: real time      2.0048
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.5726: real time     47.9232
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4705: real time      4.4974
    MIXING:  cpu time      0.2784: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     54.3224: real time     54.7119

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3531014E-01  (-0.3022398E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4443951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419519      0.000000     -0.671717 electrons x Angstroem
 Tr[quadrupol]     -1429.537759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173566 eV
 added-field ion interaction         16.147870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26339E+00    rms(broyden)= 0.26339E+00
  rms(prec ) = 0.34909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2794
  5.1963  5.1963  3.4390  2.4609  2.3927  2.3927  1.2138  1.2138  2.1235  1.5606
  1.5606  1.7394  1.7394  1.4864  1.4864  1.6834  0.6034  0.6034  0.5141  0.7984
  0.7984  1.1044  1.1044  1.1972  1.1972  0.8559  0.8559  0.1766  0.1766  0.0018
  0.0272  0.8964  0.8964  0.4647  0.4647  0.6127  0.6127  0.2144  0.3966  0.3966
  0.6003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41883640
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.95898170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15665217
  PAW double counting   =     10801.49889674   -10826.37424500
  entropy T*S    EENTRO =        -0.01258109
  eigenvalues    EBANDS =     -1577.29966894
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50668062 eV

  energy without entropy =     -237.49409952  energy(sigma->0) =     -237.50039007


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.9934: real time      2.0040
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.6535: real time     50.0543
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4874: real time      4.5164
    MIXING:  cpu time      0.2835: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     56.4239: real time     56.8657

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5654234E-02  (-0.9565431E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4450770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421699      0.000000     -0.672749 electrons x Angstroem
 Tr[quadrupol]     -1429.629168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174100 eV
 added-field ion interaction         16.172668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26009E+00    rms(broyden)= 0.26009E+00
  rms(prec ) = 0.34563E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2713
  5.4197  5.4197  3.6366  1.2455  1.2455  2.4997  2.3982  2.3982  1.6672  1.6672
  2.0336  1.6689  1.6689  1.5318  1.5318  1.6433  0.5515  0.5515  0.3836  1.2981
  1.1111  1.1111  1.1344  0.9613  0.9613  0.9856  0.4966  0.4966  0.6344  0.6344
  0.1913  0.1913  0.0017  0.0206  0.8276  0.6233  0.6233  0.5754  0.3746  0.3746
  0.3743  0.2292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44310130
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.90613840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15605346
  PAW double counting   =     10801.59316875   -10826.46852158
  entropy T*S    EENTRO =        -0.01239152
  eigenvalues    EBANDS =     -1577.38201766
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51233485 eV

  energy without entropy =     -237.49994333  energy(sigma->0) =     -237.50613909


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.9922: real time      2.0033
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     52.9329: real time     53.3680
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4718: real time      4.4968
    MIXING:  cpu time      0.2966: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     59.6995: real time     60.1728

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2083865E-01  (-0.1527542E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4461825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.428383      0.000000     -0.675912 electrons x Angstroem
 Tr[quadrupol]     -1429.863318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175740 eV
 added-field ion interaction         16.248703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25521E+00    rms(broyden)= 0.25521E+00
  rms(prec ) = 0.34049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2823
  5.2257  5.2257  3.8490  1.6004  1.1743  2.4817  2.3769  2.3769  1.7632  1.7632
  2.0459  1.6946  1.6946  0.6204  0.6204  1.6607  1.5224  1.5224  1.2519  1.2519
  1.2704  1.2704  0.2646  0.9907  0.9907  0.6444  0.6444  0.2306  0.2306  0.9867
  0.7006  0.7006  0.8706  0.0020  0.0255  0.5690  0.5690  0.2024  0.3477  0.3477
  0.4732  0.4732  0.6131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.51749521
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.92666888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15610408
  PAW double counting   =     10801.97626142   -10826.85202362
  entropy T*S    EENTRO =        -0.01203220
  eigenvalues    EBANDS =     -1577.45672031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53317350 eV

  energy without entropy =     -237.52114130  energy(sigma->0) =     -237.52715740


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.9935: real time      2.0046
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.7665: real time     45.1309
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4932: real time      4.5253
    MIXING:  cpu time      0.3041: real time      0.3060
    --------------------------------------------
      LOOP:  cpu time     51.5635: real time     51.9731

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1117997E-01  (-0.2056724E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4470357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425665      0.000000     -0.674625 electrons x Angstroem
 Tr[quadrupol]     -1429.762725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175072 eV
 added-field ion interaction         16.217781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25072E+00    rms(broyden)= 0.25072E+00
  rms(prec ) = 0.33584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  5.4176  5.4176  3.7992  1.5772  1.1985  2.4729  2.4729  2.4783  1.7529  1.7529
  1.6764  1.6764  2.0318  0.6624  0.6624  1.6738  0.4483  1.4037  1.4037  1.3814
  1.3814  1.1940  1.1940  0.6962  0.6962  0.9551  0.9551  1.1275  0.2631  0.2631
  0.0546  0.0002  0.0296  0.8844  0.6139  0.6139  0.6245  0.6245  0.2100  0.3346
  0.3346  0.5803  0.5803  0.5393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48724122
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.89036896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15616604
  PAW double counting   =     10801.75438385   -10826.62988410
  entropy T*S    EENTRO =        -0.01163278
  eigenvalues    EBANDS =     -1577.45230961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52199353 eV

  energy without entropy =     -237.51036075  energy(sigma->0) =     -237.51617714


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.9907: real time      2.0014
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.3413: real time     39.6361
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4688: real time      4.4975
    MIXING:  cpu time      0.2838: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     46.0908: real time     46.4265

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8876432E-02  (-0.3181098E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4468472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.428400      0.000000     -0.675920 electrons x Angstroem
 Tr[quadrupol]     -1429.834987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175745 eV
 added-field ion interaction         16.248898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25153E+00    rms(broyden)= 0.25153E+00
  rms(prec ) = 0.33667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2733
  5.5862  4.9636  3.4492  1.4796  1.4796  2.4443  2.4443  1.1247  1.5298  1.5298
  1.8405  1.8405  1.4526  1.4526  1.7159  1.5441  1.5441  0.5790  0.5790  1.2623
  1.2623  0.6788  0.6788  0.3057  0.3057  0.9665  0.9665  0.0832  0.0026  0.0250
  0.7871  0.7871  0.8914  0.2708  0.4023  0.4023  0.5684  0.5684  0.5683  0.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.51768559
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.89377464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15619431
  PAW double counting   =     10801.74688936   -10826.62236729
  entropy T*S    EENTRO =        -0.01172026
  eigenvalues    EBANDS =     -1577.48818783
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53086996 eV

  energy without entropy =     -237.51914971  energy(sigma->0) =     -237.52500983


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.9941: real time      2.0046
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9626: real time     46.3167
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4798: real time      4.5106
    MIXING:  cpu time      0.2735: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     52.7159: real time     53.1129

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.3217119E-01  (-0.1404928E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4449731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415831      0.000000     -0.669972 electrons x Angstroem
 Tr[quadrupol]     -1429.345129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172665 eV
 added-field ion interaction         16.105917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26201E+00    rms(broyden)= 0.26201E+00
  rms(prec ) = 0.34746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2692
  5.3945  5.3945  3.3984  1.4798  1.4798  2.3407  2.3407  1.1172  1.9025  1.9025
  1.4791  1.4791  1.6511  1.6511  1.7187  0.5772  0.5772  1.4681  1.4681  1.3097
  1.3097  0.5954  0.5954  0.2595  0.2595  0.1500  0.9351  0.9351  0.9798  0.9798
  0.0008  0.0187  0.6602  0.6602  0.2968  0.2968  0.6340  0.6340  0.5582  0.5582
  0.5889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37778461
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.13103141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15807011
  PAW double counting   =     10801.85610102   -10826.73189825
  entropy T*S    EENTRO =        -0.01241366
  eigenvalues    EBANDS =     -1577.07972200
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49869877 eV

  energy without entropy =     -237.48628511  energy(sigma->0) =     -237.49249194


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.9919: real time      2.0045
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.2963: real time     49.6801
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4676: real time      4.5002
    MIXING:  cpu time      0.2866: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     56.0486: real time     56.4798

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3974514E-02  (-0.3325198E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4435110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413199      0.000000     -0.668726 electrons x Angstroem
 Tr[quadrupol]     -1429.190817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172024 eV
 added-field ion interaction         16.075977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27017E+00    rms(broyden)= 0.27017E+00
  rms(prec ) = 0.35598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2598
  5.3693  5.3693  3.4180  1.5715  1.5715  2.2256  2.2256  2.1619  2.1619  1.1220
  1.6603  1.6603  1.4484  1.4484  1.7385  0.5945  0.5945  1.5017  1.3275  1.3275
  1.1271  1.1271  0.9959  0.9959  1.0648  0.6164  0.6164  0.2675  0.2675  0.6137
  0.6137  0.6976  0.6976  0.6370  0.6370  0.5138  0.3746  0.3746  0.0172  0.0123
  0.0734  0.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34848555
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.16067205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15802468
  PAW double counting   =     10801.94414945   -10826.82015097
  entropy T*S    EENTRO =        -0.01282366
  eigenvalues    EBANDS =     -1577.01614806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49472426 eV

  energy without entropy =     -237.48190060  energy(sigma->0) =     -237.48831243


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.9865: real time      2.0000
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.2651: real time     43.5949
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4861: real time      4.5204
    MIXING:  cpu time      0.2920: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     50.0359: real time     50.4156

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.6801490E-02  (-0.7927549E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4452368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411720      0.000000     -0.668026 electrons x Angstroem
 Tr[quadrupol]     -1429.131007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171664 eV
 added-field ion interaction         16.059149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26108E+00    rms(broyden)= 0.26108E+00
  rms(prec ) = 0.34648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2562
  5.3575  5.3575  3.4285  1.6440  1.6440  1.1544  2.2794  2.2794  2.1426  2.1426
  1.5258  1.5258  1.6699  1.6699  0.6638  0.6638  1.7376  1.4964  1.3236  1.3236
  0.3030  0.3030  1.1663  1.1663  0.9898  0.9898  0.5522  0.5522  1.0823  0.5939
  0.5939  0.0490  0.0095  0.0013  0.1290  0.7865  0.7865  0.3764  0.3764  0.3614
  0.6564  0.6564  0.5036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33201789
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.22596977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15841860
  PAW double counting   =     10801.90307249   -10826.77916804
  entropy T*S    EENTRO =        -0.01232898
  eigenvalues    EBANDS =     -1576.92837575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48792277 eV

  energy without entropy =     -237.47559378  energy(sigma->0) =     -237.48175828


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.9987: real time      2.0117
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.9334: real time     40.2468
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4700: real time      4.4994
    MIXING:  cpu time      0.3069: real time      0.3084
    --------------------------------------------
      LOOP:  cpu time     46.7152: real time     47.0725

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.3732053E-02  (-0.3170448E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4456607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413435      0.000000     -0.668838 electrons x Angstroem
 Tr[quadrupol]     -1429.204605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172082 eV
 added-field ion interaction         16.078664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25885E+00    rms(broyden)= 0.25885E+00
  rms(prec ) = 0.34416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2822
  5.5337  5.1108  3.4406  1.7479  1.7479  2.4118  2.4118  1.1462  1.9504  1.9504
  2.0635  2.0635  0.8794  1.4611  1.4611  1.6780  0.6167  0.6167  1.4501  1.4501
  1.3294  1.2781  1.2781  0.9936  0.9936  0.2971  0.2971  1.0643  0.5750  0.5750
  0.8761  0.8761  0.6762  0.6762  0.0358  0.0221  0.0034  0.1826  0.6226  0.6226
  0.5764  0.4590  0.4590  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35111537
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.14847461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15775427
  PAW double counting   =     10801.90524642   -10826.78130695
  entropy T*S    EENTRO =        -0.01218379
  eigenvalues    EBANDS =     -1577.02821634
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49165482 eV

  energy without entropy =     -237.47947103  energy(sigma->0) =     -237.48556293


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.9942: real time      2.0049
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.9626: real time     38.2409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.5040: real time      4.5320
    MIXING:  cpu time      0.2860: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     44.7533: real time     45.0717

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2614707E-02  (-0.1257199E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4454279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414083      0.000000     -0.669145 electrons x Angstroem
 Tr[quadrupol]     -1429.219683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172239 eV
 added-field ion interaction         16.086039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25983E+00    rms(broyden)= 0.25983E+00
  rms(prec ) = 0.34523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2111
  5.8901  1.6146  1.6146  2.6227  2.6227  2.4807  2.4807  1.6653  1.6653  1.0788
  1.9404  1.9404  1.7277  1.6345  1.6345  1.3803  1.3803  1.2386  1.2386  0.6320
  0.6320  0.4882  0.4882  1.1321  1.1321  0.8301  0.8301  0.8734  0.5023  0.5023
  0.0989  0.0989  0.0017  0.0520  0.1610  0.1610  0.5473  0.5473  0.3852  0.4979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35833257
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.11452604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15745330
  PAW double counting   =     10801.88740876   -10826.76346563
  entropy T*S    EENTRO =        -0.01227603
  eigenvalues    EBANDS =     -1577.07160727
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49426953 eV

  energy without entropy =     -237.48199350  energy(sigma->0) =     -237.48813152


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.9866: real time      2.0017
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9555: real time     46.3151
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4730: real time      4.4984
    MIXING:  cpu time      0.2758: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     52.6969: real time     53.0988

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4197425E-01  (-0.3805785E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4471234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400794      0.000000     -0.662857 electrons x Angstroem
 Tr[quadrupol]     -1428.957518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169017 eV
 added-field ion interaction         15.934868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25481E+00    rms(broyden)= 0.25481E+00
  rms(prec ) = 0.33758E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  6.4540  3.3452  1.6107  1.6107  2.6248  2.6248  2.2360  2.2360  1.5893  1.5893
  2.0073  2.0073  1.0959  1.9229  0.8058  0.8058  1.5680  1.4244  1.4244  1.2370
  1.2370  0.5220  1.1889  1.1889  0.8571  0.8571  0.8054  0.8054  0.2694  0.3676
  0.3676  0.5391  0.5391  0.1145  0.0266  0.0075  0.0075  0.5031  0.4717  0.3000
  0.3000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21038339
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.26155487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15784091
  PAW double counting   =     10801.72365568   -10826.59969059
  entropy T*S    EENTRO =        -0.01282094
  eigenvalues    EBANDS =     -1576.73451967
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45229528 eV

  energy without entropy =     -237.43947435  energy(sigma->0) =     -237.44588482


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.9825: real time      1.9935
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.1842: real time     44.5289
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4899: real time      4.5169
    MIXING:  cpu time      0.2778: real time      0.2877
    --------------------------------------------
      LOOP:  cpu time     50.9405: real time     51.3330

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2888937E-02  (-0.1662848E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4477903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399642      0.000000     -0.662311 electrons x Angstroem
 Tr[quadrupol]     -1428.974108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168739 eV
 added-field ion interaction         15.921755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25302E+00    rms(broyden)= 0.25302E+00
  rms(prec ) = 0.33435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2677
  6.2849  3.4510  1.6779  1.5592  1.5592  2.8115  2.8115  1.0412  2.2853  2.2853
  1.6193  1.6193  2.0305  0.6754  1.7126  1.7126  1.6318  1.3017  1.3017  1.3559
  1.3559  1.4153  0.4944  1.1367  0.2458  0.2458  0.9370  0.8264  0.8264  0.8020
  0.8020  0.3531  0.3531  0.0340  0.0032  0.0218  0.4578  0.4578  0.1957  0.5290
  0.5290  0.4916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.19754855
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.27768139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15800684
  PAW double counting   =     10801.73954159   -10826.61572254
  entropy T*S    EENTRO =        -0.01313919
  eigenvalues    EBANDS =     -1576.70237100
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44940635 eV

  energy without entropy =     -237.43626716  energy(sigma->0) =     -237.44283675


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.9779: real time      2.0010
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.0058: real time     43.3286
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4684: real time      4.4941
    MIXING:  cpu time      0.2984: real time      0.3006
    --------------------------------------------
      LOOP:  cpu time     49.7568: real time     50.1306

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1621569E-01  (-0.4654311E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4435931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.404552      0.000000     -0.664635 electrons x Angstroem
 Tr[quadrupol]     -1429.099387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169925 eV
 added-field ion interaction         15.977618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27099E+00    rms(broyden)= 0.27099E+00
  rms(prec ) = 0.35649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
  6.4673  3.2534  2.8332  2.8332  1.9096  1.6158  1.6158  2.3742  2.3742  1.0474
  1.6261  1.6261  2.0190  1.7662  1.7662  0.6269  0.5106  1.6338  1.3002  1.3002
  1.4713  1.3275  1.3275  0.9376  0.9376  1.1449  0.9515  0.9515  0.2099  0.2099
  0.3175  0.3175  0.8290  0.8290  0.0286  0.0050  0.0122  0.5428  0.5428  0.2117
  0.3906  0.5093  0.4987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25222549
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.33909312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16024090
  PAW double counting   =     10801.79297207   -10826.66928788
  entropy T*S    EENTRO =        -0.01287038
  eigenvalues    EBANDS =     -1576.71421991
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46562204 eV

  energy without entropy =     -237.45275166  energy(sigma->0) =     -237.45918685


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.9929: real time      2.0063
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     43.3047: real time     43.6250
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      4.4950: real time      4.5300
    MIXING:  cpu time      0.3033: real time      0.3048
    --------------------------------------------
      LOOP:  cpu time     50.1035: real time     50.4738

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2292760E-02  (-0.2646232E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4437808 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403979      0.000000     -0.664364 electrons x Angstroem
 Tr[quadrupol]     -1429.095866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169787 eV
 added-field ion interaction         15.971100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27042E+00    rms(broyden)= 0.27042E+00
  rms(prec ) = 0.35571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  6.2382  2.3542  3.2380  2.8637  2.8637  1.5278  1.5278  2.4014  2.4014  1.0556
  1.5582  1.5582  1.7817  1.7817  1.7438  1.7438  0.6447  1.3429  1.3429  0.5157
  1.4929  1.2965  1.2965  0.8856  0.8856  0.9606  0.9606  1.0834  0.3712  0.3712
  0.2356  0.2356  0.0008  0.0318  0.0318  0.5277  0.5277  0.8501  0.8501  0.2274
  0.3971  0.6036  0.6036  0.5142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.24584560
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.34950316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16051442
  PAW double counting   =     10801.78177239   -10826.65809725
  entropy T*S    EENTRO =        -0.01287722
  eigenvalues    EBANDS =     -1576.69539486
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46332928 eV

  energy without entropy =     -237.45045206  energy(sigma->0) =     -237.45689067


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.9810: real time      1.9922
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.5363: real time     43.8712
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4643: real time      4.4966
    MIXING:  cpu time      0.2866: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     50.2744: real time     50.6541

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1048331E-01  (-0.1410406E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4447162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.408756      0.000000     -0.666624 electrons x Angstroem
 Tr[quadrupol]     -1429.303718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170944 eV
 added-field ion interaction         16.025438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26534E+00    rms(broyden)= 0.26534E+00
  rms(prec ) = 0.35060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2882
  6.1709  3.7766  2.3266  1.4534  1.4534  2.5705  2.4908  2.4908  2.0548  2.0548
  0.9814  1.6419  1.6419  1.7964  1.7964  0.7108  1.5229  1.5229  0.4721  1.1545
  1.1545  0.4433  0.4433  0.3133  0.8561  0.8561  1.0618  0.8451  0.8451  0.8594
  0.8594  0.7482  0.7482  0.0321  0.0003  0.0550  0.1489  0.5265  0.2700  0.3785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.29902661
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.34651966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16076723
  PAW double counting   =     10801.95403166   -10826.83049796
  entropy T*S    EENTRO =        -0.01243584
  eigenvalues    EBANDS =     -1576.76259543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47381258 eV

  energy without entropy =     -237.46137674  energy(sigma->0) =     -237.46759466


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.9801: real time      1.9905
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.8266: real time     45.1892
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4908: real time      4.5171
    MIXING:  cpu time      0.2746: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     51.5781: real time     51.9788

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.9149744E-02  (-0.8668705E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4421291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405178      0.000000     -0.664931 electrons x Angstroem
 Tr[quadrupol]     -1429.135418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170077 eV
 added-field ion interaction         15.984731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27835E+00    rms(broyden)= 0.27835E+00
  rms(prec ) = 0.36432E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
  6.5647  3.9633  2.3213  1.4601  1.4601  2.5212  2.5212  2.5464  2.0744  2.0744
  1.0663  1.6368  1.6368  1.7667  1.7667  0.6181  0.6181  1.5170  1.5170  0.4496
  1.1603  1.1603  1.1437  0.8430  0.8430  0.8484  0.8484  0.8798  0.8798  0.3445
  0.3445  0.7089  0.7089  0.0442  0.0004  0.0758  0.0758  0.3997  0.3997  0.2661
  0.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25918652
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.37108332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16270768
  PAW double counting   =     10802.52601346   -10827.40348054
  entropy T*S    EENTRO =        -0.01326822
  eigenvalues    EBANDS =     -1576.68914922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46466284 eV

  energy without entropy =     -237.45139462  energy(sigma->0) =     -237.45802873


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.9765: real time      1.9872
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1734: real time     47.5317
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4712: real time      4.5036
    MIXING:  cpu time      0.2878: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     53.9149: real time     54.3178

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1423509E-01  (-0.2759586E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4435931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401089      0.000000     -0.662996 electrons x Angstroem
 Tr[quadrupol]     -1428.946682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169089 eV
 added-field ion interaction         15.938225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27549E+00    rms(broyden)= 0.27549E+00
  rms(prec ) = 0.35819E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2925
  6.6291  2.0076  2.0076  3.9587  1.4390  1.2882  2.6851  2.5206  2.5206  2.1819
  2.1819  0.6991  0.6991  0.3606  1.7979  1.7979  1.5712  1.5712  1.4363  1.4311
  1.4311  1.2117  1.2117  0.3842  0.3842  0.8202  0.8202  0.1679  0.1679  0.0001
  0.0424  0.8686  0.8686  0.8800  0.8800  0.7160  0.7160  0.4925  0.4925  0.2154
  0.3639  0.3639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21366889
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.39271447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16374185
  PAW double counting   =     10802.52319294   -10827.40081780
  entropy T*S    EENTRO =        -0.01403752
  eigenvalues    EBANDS =     -1576.60787244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45042775 eV

  energy without entropy =     -237.43639023  energy(sigma->0) =     -237.44340899


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.9766: real time      1.9870
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.3276: real time     42.6573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5046: real time      4.5382
    MIXING:  cpu time      0.2969: real time      0.2995
    --------------------------------------------
      LOOP:  cpu time     49.1118: real time     49.4881

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2287794E-01  (-0.6617373E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4387133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409439      0.000000     -0.666947 electrons x Angstroem
 Tr[quadrupol]     -1429.040367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171110 eV
 added-field ion interaction         16.033202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29578E+00    rms(broyden)= 0.29578E+00
  rms(prec ) = 0.38316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3039
  6.5543  3.9450  2.0562  2.0562  2.9256  1.3052  1.3052  2.5083  2.5083  2.1353
  2.1353  0.6933  0.6933  0.6657  0.4469  1.7809  1.7809  1.5348  1.5348  1.5250
  1.5250  1.2450  1.2450  0.4127  0.4127  1.4205  0.8931  0.8931  0.6894  0.6894
  0.8551  0.8551  0.9716  0.9220  0.7664  0.7664  0.0007  0.0411  0.0262  0.1621
  0.5403  0.2621  0.3801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30662523
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.17748018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16332903
  PAW double counting   =     10802.37103730   -10827.24863642
  entropy T*S    EENTRO =        -0.01387481
  eigenvalues    EBANDS =     -1576.93871666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47330569 eV

  energy without entropy =     -237.45943089  energy(sigma->0) =     -237.46636829


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.9770: real time      1.9885
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.4565: real time     41.7690
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4698: real time      4.4991
    MIXING:  cpu time      0.3089: real time      0.3103
    --------------------------------------------
      LOOP:  cpu time     48.2182: real time     48.5730

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9412320E-03  (-0.1780383E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4386821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409572      0.000000     -0.667010 electrons x Angstroem
 Tr[quadrupol]     -1429.046405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171142 eV
 added-field ion interaction         16.034714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29603E+00    rms(broyden)= 0.29603E+00
  rms(prec ) = 0.38342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2796
  6.7020  3.9624  2.0694  2.0694  2.8958  1.3016  1.3016  2.5177  2.5177  2.1188
  2.1188  0.8383  0.6731  0.5418  1.8043  1.8043  1.5275  1.5275  1.5255  1.5255
  1.2416  1.2416  1.4145  0.2909  0.4355  0.4355  0.8796  0.8796  0.6548  0.6548
  0.8445  0.8445  0.9106  0.9106  0.8282  0.8282  0.5407  0.2204  0.2204  0.3797
  0.2567  0.0352  0.0008  0.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30810458
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.17543014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16323445
  PAW double counting   =     10802.37173837   -10827.24933956
  entropy T*S    EENTRO =        -0.01387519
  eigenvalues    EBANDS =     -1576.94309023
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47424693 eV

  energy without entropy =     -237.46037174  energy(sigma->0) =     -237.46730933


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.9762: real time      1.9879
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     36.6108: real time     36.8912
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5039: real time      4.5362
    MIXING:  cpu time      0.2835: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     43.3809: real time     43.7070

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.6223081E-04  (-0.3594145E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4373068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.408880      0.000000     -0.666683 electrons x Angstroem
 Tr[quadrupol]     -1429.021992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170974 eV
 added-field ion interaction         16.026842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30358E+00    rms(broyden)= 0.30358E+00
  rms(prec ) = 0.39157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2393
  4.6676  4.0696  2.0343  1.6452  2.8152  2.5731  2.5731  1.3156  1.1365  1.9372
  1.9372  0.7312  0.6894  0.5816  0.5816  0.4061  1.8774  1.5839  1.5839  1.3353
  1.3353  1.3485  1.3485  1.1249  1.1249  0.7940  0.7940  0.8039  0.8039  0.7769
  0.7769  0.5744  0.5744  0.4367  0.2963  0.2963  0.2340  0.0418  0.0038  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30040103
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.19611392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16322383
  PAW double counting   =     10802.39411133   -10827.27181379
  entropy T*S    EENTRO =        -0.01407989
  eigenvalues    EBANDS =     -1576.91444854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47430916 eV

  energy without entropy =     -237.46022927  energy(sigma->0) =     -237.46726921


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9773
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.8681: real time     47.2167
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4697: real time      4.4993
    MIXING:  cpu time      0.2769: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time     53.5858: real time     53.9774

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1680430E-01  (-0.5978486E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4330211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399094      0.000000     -0.662052 electrons x Angstroem
 Tr[quadrupol]     -1428.802245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168607 eV
 added-field ion interaction         15.915531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33119E+00    rms(broyden)= 0.33119E+00
  rms(prec ) = 0.41943E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2221
  4.5092  4.1582  1.9759  2.9449  1.6537  2.5450  2.5450  1.3139  2.0698  2.0698
  1.0031  1.0031  1.8622  1.7375  0.7784  0.6823  1.3922  1.3922  1.3796  1.2243
  1.2243  1.1179  1.1179  0.8570  0.8570  0.3926  0.9171  0.9171  0.5034  0.5034
  0.7749  0.6812  0.6812  0.1184  0.4232  0.2115  0.2115  0.2677  0.0092  0.0092
  0.0711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.19145637
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.42177771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16355530
  PAW double counting   =     10802.11557093   -10826.99279485
  entropy T*S    EENTRO =        -0.01507665
  eigenvalues    EBANDS =     -1576.56284904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45750486 eV

  energy without entropy =     -237.44242820  energy(sigma->0) =     -237.44996653


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.9678: real time      1.9782
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.0322: real time     49.8379
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4913: real time      4.5224
    MIXING:  cpu time      0.2862: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     55.7836: real time     56.6328

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2359372E-01  (-0.1659049E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4501320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389578      0.000000     -0.657549 electrons x Angstroem
 Tr[quadrupol]     -1428.537406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166322 eV
 added-field ion interaction         15.807280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27053E+00    rms(broyden)= 0.27053E+00
  rms(prec ) = 0.33586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1942
  4.7247  4.1163  2.0858  2.9342  2.5460  2.5460  1.6255  2.1122  2.1122  2.1607
  1.1030  1.1030  1.5810  1.5810  0.7670  0.7670  0.5835  0.5835  1.4018  1.1965
  1.1965  1.1134  1.1134  0.6287  0.6287  0.9033  0.9033  0.8822  0.8822  0.8544
  0.6789  0.6789  0.4173  0.4173  0.3236  0.3236  0.1142  0.2657  0.0369  0.0150
  0.0744  0.0744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08549142
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.34488794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16230911
  PAW double counting   =     10801.99063355   -10826.86757280
  entropy T*S    EENTRO =        -0.01373311
  eigenvalues    EBANDS =     -1576.51056217
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43391114 eV

  energy without entropy =     -237.42017802  energy(sigma->0) =     -237.42704458


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.9791: real time      1.9915
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     44.7225: real time     45.0711
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4751: real time      4.5006
    MIXING:  cpu time      0.2973: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time     51.4801: real time     51.8680

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4633614E-02  (-0.4030601E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4463078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394842      0.000000     -0.660040 electrons x Angstroem
 Tr[quadrupol]     -1428.546526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167584 eV
 added-field ion interaction         15.867157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28184E+00    rms(broyden)= 0.28184E+00
  rms(prec ) = 0.35234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2070
  4.2463  4.2463  2.2122  2.8822  1.6298  2.5214  2.5214  1.1533  1.1533  1.0754
  1.0754  2.0763  2.0763  2.1381  0.8910  0.7330  1.5896  1.5896  0.5507  1.4386
  0.6253  0.6253  1.0758  1.0758  1.1531  1.1531  0.9085  0.9085  1.0273  0.8927
  0.8927  0.7254  0.7254  0.1125  0.4836  0.4836  0.4470  0.2288  0.2288  0.0423
  0.0171  0.0011  0.2661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14410610
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.78265281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15865575
  PAW double counting   =     10801.86076505   -10826.73759496
  entropy T*S    EENTRO =        -0.01489390
  eigenvalues    EBANDS =     -1577.13134080
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43854475 eV

  energy without entropy =     -237.42365085  energy(sigma->0) =     -237.43109780


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.9792: real time      1.9915
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.7227: real time     49.0886
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5023: real time      4.5316
    MIXING:  cpu time      0.3066: real time      0.3082
    --------------------------------------------
      LOOP:  cpu time     55.5168: real time     55.9260

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1294920E-01  (-0.2424461E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4354796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401125      0.000000     -0.663013 electrons x Angstroem
 Tr[quadrupol]     -1428.651231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169097 eV
 added-field ion interaction         15.938629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32194E+00    rms(broyden)= 0.32194E+00
  rms(prec ) = 0.40641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1973
  4.1982  4.1982  2.1986  2.8929  1.5931  2.4918  2.4918  1.0831  1.0831  1.1473
  1.1225  1.1225  2.1865  2.0956  2.0956  0.7866  1.6011  1.6011  0.4103  1.4368
  1.2857  1.2857  1.0521  1.0521  0.7059  0.7059  1.0438  0.8935  0.8935  0.9206
  0.9206  0.7264  0.7264  0.5091  0.5091  0.2313  0.2313  0.3644  0.3218  0.3218
  0.0711  0.0478  0.0223  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21406416
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.46663903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15581704
  PAW double counting   =     10802.00686802   -10826.88389509
  entropy T*S    EENTRO =        -0.01566173
  eigenvalues    EBANDS =     -1577.52645813
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45149396 eV

  energy without entropy =     -237.43583222  energy(sigma->0) =     -237.44366309


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.9785: real time      1.9897
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     42.9380: real time     43.2663
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.4815: real time      4.5071
    MIXING:  cpu time      0.2851: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     49.6900: real time     50.0565

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1132926E-01  (-0.3644449E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4308696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.404979      0.000000     -0.664837 electrons x Angstroem
 Tr[quadrupol]     -1428.769869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170029 eV
 added-field ion interaction         15.982475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33738E+00    rms(broyden)= 0.33738E+00
  rms(prec ) = 0.42822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1092
  3.7576  2.2081  2.9000  1.6094  2.4997  2.4997  1.1655  1.1655  1.0352  1.0352
  2.0640  1.8161  1.8161  1.6794  1.6794  0.7092  0.6365  0.5121  0.5121  0.4242
  1.3965  1.3965  1.0353  1.0353  0.3927  0.3927  0.6531  0.6531  0.9134  0.9134
  0.8565  0.8565  0.0006  0.0612  0.4861  0.4861  0.4628  0.2176  0.2176  0.2166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25697883
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.35273382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15509155
  PAW double counting   =     10801.98170677   -10826.85865618
  entropy T*S    EENTRO =        -0.01520447
  eigenvalues    EBANDS =     -1577.69441670
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46282321 eV

  energy without entropy =     -237.44761875  energy(sigma->0) =     -237.45522098


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9927
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     42.0179: real time     42.3479
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5005: real time      4.5261
    MIXING:  cpu time      0.2789: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     48.7856: real time     49.1535

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.7897419E-02  (-0.7723630E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4296295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406234      0.000000     -0.665431 electrons x Angstroem
 Tr[quadrupol]     -1429.101264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170333 eV
 added-field ion interaction         15.996749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34192E+00    rms(broyden)= 0.34192E+00
  rms(prec ) = 0.43432E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1254
  3.8001  2.1770  2.9387  1.6498  1.5205  1.5205  2.4483  2.4483  1.1546  1.1546
  1.9750  1.9750  2.0098  1.7139  1.7139  1.4068  1.4068  0.7187  0.5742  0.5742
  0.5585  0.9815  0.9815  0.9458  0.9458  0.4940  0.4940  0.8817  0.7629  0.7629
  0.6061  0.6061  0.0268  0.0268  0.0024  0.2401  0.2401  0.2115  0.4994  0.4994
  0.4926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27094884
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.44402942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15605893
  PAW double counting   =     10802.18588443   -10827.06278998
  entropy T*S    EENTRO =        -0.01496589
  eigenvalues    EBANDS =     -1577.62623835
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47072063 eV

  energy without entropy =     -237.45575474  energy(sigma->0) =     -237.46323769


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9963
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8604: real time     47.2083
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4697: real time      4.4948
    MIXING:  cpu time      0.2859: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     53.6056: real time     53.9932

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.4011135E-03  (-0.1732203E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4289482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406953      0.000000     -0.665771 electrons x Angstroem
 Tr[quadrupol]     -1429.204857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170507 eV
 added-field ion interaction         16.004930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34594E+00    rms(broyden)= 0.34594E+00
  rms(prec ) = 0.43871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1433
  3.8912  2.2120  2.8956  1.7174  1.7174  1.6054  2.4236  2.4236  1.0962  1.0962
  2.0683  2.0683  2.0505  1.7612  1.7612  0.6242  0.6242  0.6497  0.5520  1.4097
  1.4097  0.7153  0.7153  0.8915  0.8915  0.8957  0.8957  0.9408  0.9408  0.6910
  0.6910  0.0005  0.0539  0.0539  0.1966  0.1966  0.2084  0.5901  0.5901  0.4131
  0.4978  0.8896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27895549
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.34780307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15546437
  PAW double counting   =     10802.27729949   -10827.15427713
  entropy T*S    EENTRO =        -0.01492561
  eigenvalues    EBANDS =     -1577.72944386
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47031952 eV

  energy without entropy =     -237.45539390  energy(sigma->0) =     -237.46285671


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.9803: real time      1.9911
    SETDIJ:  cpu time      0.0054: real time      0.0057
     EDDAV:  cpu time     43.9856: real time     44.3265
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4910: real time      4.5168
    MIXING:  cpu time      0.2938: real time      0.2958
    --------------------------------------------
      LOOP:  cpu time     50.7566: real time     51.1364

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2418429E-01  (-0.7863448E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4294017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415437      0.000000     -0.669786 electrons x Angstroem
 Tr[quadrupol]     -1429.239635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172569 eV
 added-field ion interaction         16.101440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34253E+00    rms(broyden)= 0.34253E+00
  rms(prec ) = 0.43529E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1328
  4.0424  2.1745  2.8982  1.6753  1.6753  1.6194  2.4154  2.4154  2.0346  1.9840
  1.9840  1.8637  1.8637  1.0305  1.0305  0.6472  0.6472  0.6124  0.6124  0.7891
  0.7891  1.3903  1.0848  1.0848  1.2003  0.9675  0.9339  0.9339  0.7437  0.7437
  0.7497  0.7497  0.0010  0.0404  0.0404  0.1946  0.1946  0.1996  0.6287  0.6287
  0.3761  0.5110  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37340367
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.41421088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15658636
  PAW double counting   =     10802.16912160   -10827.04612852
  entropy T*S    EENTRO =        -0.01492360
  eigenvalues    EBANDS =     -1577.78276323
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49450380 eV

  energy without entropy =     -237.47958020  energy(sigma->0) =     -237.48704200


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9968
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8737: real time     47.2216
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4739: real time      4.5021
    MIXING:  cpu time      0.3068: real time      0.3088
    --------------------------------------------
      LOOP:  cpu time     53.6454: real time     54.0354

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2661017E-02  (-0.3935290E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4309802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416271      0.000000     -0.670180 electrons x Angstroem
 Tr[quadrupol]     -1429.260710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172773 eV
 added-field ion interaction         16.110928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33329E+00    rms(broyden)= 0.33329E+00
  rms(prec ) = 0.42519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1600
  4.2106  2.2434  2.2434  2.8969  1.4768  1.4768  2.4253  2.4253  2.0255  2.0255
  2.0384  1.8630  1.8630  1.0050  1.0050  0.8735  0.8735  1.0701  1.0701  1.6346
  0.5255  0.4433  1.1491  1.1491  0.8606  0.8606  0.2423  0.2423  0.7057  0.7057
  0.9734  0.9734  0.9854  0.9521  0.0004  0.0334  0.1987  0.1987  0.2068  0.6775
  0.6775  0.5810  0.4506  0.5024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38268829
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.48337746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15656907
  PAW double counting   =     10802.14880533   -10827.02586978
  entropy T*S    EENTRO =        -0.01502660
  eigenvalues    EBANDS =     -1577.72536447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49716482 eV

  energy without entropy =     -237.48213822  energy(sigma->0) =     -237.48965152


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.9795: real time      1.9900
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.8631: real time     41.1722
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4960: real time      4.5279
    MIXING:  cpu time      0.2916: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     47.6362: real time     47.9903

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.3189960E-02  (-0.3271651E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4314896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415644      0.000000     -0.669883 electrons x Angstroem
 Tr[quadrupol]     -1429.277668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172620 eV
 added-field ion interaction         16.103791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33061E+00    rms(broyden)= 0.33061E+00
  rms(prec ) = 0.42222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1230
  3.8562  2.4476  2.0615  2.4466  2.4466  2.1969  2.1062  2.1062  1.3362  1.3362
  1.1668  1.1668  1.7659  0.9077  1.3730  1.3730  0.5977  0.5977  0.5237  1.1250
  1.1250  0.8571  0.8571  1.1721  1.1641  0.7212  0.7212  0.9092  0.8872  0.6971
  0.6971  0.6129  0.5115  0.3192  0.3192  0.2341  0.1146  0.0013  0.0090  0.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37570409
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.51484396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15691448
  PAW double counting   =     10802.16935383   -10827.04641416
  entropy T*S    EENTRO =        -0.01503957
  eigenvalues    EBANDS =     -1577.68406036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49397486 eV

  energy without entropy =     -237.47893529  energy(sigma->0) =     -237.48645507


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.9749: real time      1.9894
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.6149: real time     45.9832
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4662: real time      4.4995
    MIXING:  cpu time      0.2733: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     52.3353: real time     52.7533

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.8394226E-01  (-0.6760413E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4301254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444121      0.000000     -0.683359 electrons x Angstroem
 Tr[quadrupol]     -1430.056521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179634 eV
 added-field ion interaction         16.427730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32691E+00    rms(broyden)= 0.32691E+00
  rms(prec ) = 0.42199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1024
  3.7596  2.3737  2.0572  2.4403  2.4403  2.1925  2.1254  2.1254  1.3401  1.3401
  1.1412  1.1412  1.7952  0.8846  1.4279  1.4279  0.6882  1.1773  1.1773  0.4826
  0.4826  1.1857  1.1857  0.7923  0.7923  0.7523  0.7523  0.9367  0.8637  0.6830
  0.6830  0.6050  0.4675  0.4675  0.4684  0.2523  0.0940  0.0940  0.0958  0.0024
  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69262875
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.82597270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15364115
  PAW double counting   =     10802.26710506   -10827.14410553
  entropy T*S    EENTRO =        -0.01665852
  eigenvalues    EBANDS =     -1578.76896612
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57791712 eV

  energy without entropy =     -237.56125860  energy(sigma->0) =     -237.56958786


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.9741: real time      1.9858
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1724: real time     47.5390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4867: real time      4.5128
    MIXING:  cpu time      0.2871: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     53.9266: real time     54.3328

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1966599E-01  (-0.4494761E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4374408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442748      0.000000     -0.682709 electrons x Angstroem
 Tr[quadrupol]     -1430.238814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179293 eV
 added-field ion interaction         16.412121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29231E+00    rms(broyden)= 0.29231E+00
  rms(prec ) = 0.38182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0923
  3.6775  2.5125  2.0629  2.4401  2.4401  2.2174  2.1688  2.1688  1.3459  1.3459
  1.1727  1.1727  1.7995  0.8323  1.3924  1.3924  0.5679  0.5171  0.5171  1.2680
  1.2680  1.2202  0.7923  0.7923  1.1537  0.9646  0.7639  0.7639  0.5344  0.5344
  0.7754  0.6804  0.6804  0.6248  0.4735  0.3384  0.1101  0.2328  0.1019  0.0033
  0.0033  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67736047
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.96944085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15322676
  PAW double counting   =     10802.11770353   -10826.99453356
  entropy T*S    EENTRO =        -0.01519921
  eigenvalues    EBANDS =     -1578.59177908
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55825113 eV

  energy without entropy =     -237.54305192  energy(sigma->0) =     -237.55065152


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9843
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.0425: real time     51.4383
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.6730: real time      4.6987
    MIXING:  cpu time      0.3142: real time      0.3157
    --------------------------------------------
      LOOP:  cpu time     58.0087: real time     58.4431

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6514639E-02  (-0.2442898E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4372558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446483      0.000000     -0.684477 electrons x Angstroem
 Tr[quadrupol]     -1430.398930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180223 eV
 added-field ion interaction         16.454606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29169E+00    rms(broyden)= 0.29169E+00
  rms(prec ) = 0.38196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0909
  3.6374  2.5123  2.0655  2.6410  2.1810  2.1810  2.3434  2.2540  1.3676  1.3676
  1.1497  1.1497  1.8620  1.4203  1.4203  0.7655  1.1751  1.1751  0.5529  0.5529
  0.4915  0.4915  1.1814  1.1814  0.8561  0.8561  1.0069  0.8017  0.8017  0.5903
  0.5903  0.0046  0.0046  0.0766  0.0766  0.1143  0.7007  0.7007  0.7660  0.2676
  0.5921  0.4912  0.4912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71891651
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.90558770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15225324
  PAW double counting   =     10802.01586074   -10826.89263745
  entropy T*S    EENTRO =        -0.01547499
  eigenvalues    EBANDS =     -1578.70250691
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56476577 eV

  energy without entropy =     -237.54929078  energy(sigma->0) =     -237.55702827


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.9672: real time      2.0124
    SETDIJ:  cpu time      0.1439: real time      0.1443
     EDDAV:  cpu time     38.1154: real time     38.3958
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4808: real time      4.5074
    MIXING:  cpu time      0.3068: real time      0.3086
    --------------------------------------------
      LOOP:  cpu time     45.0146: real time     45.3692

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2499347E-02  (-0.9579012E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4363959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447669      0.000000     -0.685038 electrons x Angstroem
 Tr[quadrupol]     -1430.476552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180518 eV
 added-field ion interaction         16.468089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29554E+00    rms(broyden)= 0.29554E+00
  rms(prec ) = 0.38652E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  3.6262  2.4679  2.0392  2.4879  2.4879  2.2504  2.1510  2.1510  1.4831  1.4831
  1.9048  1.1397  1.1397  1.4751  1.4751  0.8435  0.8435  0.5707  0.5721  0.5721
  1.0279  1.0279  1.1564  1.1564  1.2071  1.2071  0.9890  0.7155  0.7155  0.7723
  0.7723  0.8903  0.6964  0.6964  0.6205  0.4566  0.4566  0.4898  0.2348  0.1103
  0.0108  0.0191  0.0191  0.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73210397
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.91547193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15213554
  PAW double counting   =     10802.03843403   -10826.91519105
  entropy T*S    EENTRO =        -0.01570761
  eigenvalues    EBANDS =     -1578.70797887
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56726511 eV

  energy without entropy =     -237.55155750  energy(sigma->0) =     -237.55941131


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9845
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     34.8062: real time     35.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4637: real time      4.4899
    MIXING:  cpu time      0.2825: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     41.5323: real time     41.8219

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1661163E-02  (-0.1368163E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4352138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447115      0.000000     -0.684776 electrons x Angstroem
 Tr[quadrupol]     -1430.403723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180380 eV
 added-field ion interaction         16.461795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30118E+00    rms(broyden)= 0.30118E+00
  rms(prec ) = 0.39303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1057
  3.4642  2.5554  2.7406  1.9580  1.9580  2.2334  2.2334  1.8398  1.8398  1.9361
  1.2742  1.2742  1.6245  1.6245  0.8872  0.8872  1.4719  0.5697  0.5697  0.5075
  1.0324  0.9663  0.9663  0.9383  0.9383  0.9326  0.6312  0.6312  0.7359  0.7359
  0.5568  0.4029  0.4029  0.0890  0.0890  0.0826  0.0826  0.0019  0.3095  0.2532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72594741
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.90427480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15199211
  PAW double counting   =     10802.01214545   -10826.88887986
  entropy T*S    EENTRO =        -0.01596947
  eigenvalues    EBANDS =     -1578.71429791
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56892628 eV

  energy without entropy =     -237.55295681  energy(sigma->0) =     -237.56094154


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.9701: real time      1.9833
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.9502: real time     46.3125
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4866: real time      4.5142
    MIXING:  cpu time      0.2787: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     52.6918: real time     53.0962

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4009443E-01  (-0.2526425E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4196931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458217      0.000000     -0.690029 electrons x Angstroem
 Tr[quadrupol]     -1430.689635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183158 eV
 added-field ion interaction         16.588086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34998E+00    rms(broyden)= 0.34998E+00
  rms(prec ) = 0.46815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1128
  3.4324  2.5268  2.7412  1.9998  1.9998  2.2337  2.2337  1.7443  1.7443  1.2851
  1.2851  1.9441  1.6488  1.6488  0.8852  0.8852  0.6976  0.6976  1.2580  1.2580
  0.8218  0.8218  1.0175  1.0175  0.9561  0.9561  0.2982  0.8691  0.8691  0.7883
  0.7311  0.5567  0.5567  0.0588  0.0588  0.0010  0.0948  0.0948  0.2793  0.2793
  0.3471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84946070
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.72176254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14946726
  PAW double counting   =     10801.96431114   -10826.84068958
  entropy T*S    EENTRO =        -0.01704918
  eigenvalues    EBANDS =     -1579.05716930
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60902070 eV

  energy without entropy =     -237.59197152  energy(sigma->0) =     -237.60049611


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.9722: real time      1.9831
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.9238: real time     49.2983
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4679: real time      4.4927
    MIXING:  cpu time      0.2845: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     55.6544: real time     56.0663

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4096018E-02  (-0.2555429E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4187266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459309      0.000000     -0.690546 electrons x Angstroem
 Tr[quadrupol]     -1430.683955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183433 eV
 added-field ion interaction         16.600508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35291E+00    rms(broyden)= 0.35291E+00
  rms(prec ) = 0.47273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1032
  3.4958  2.5275  2.6802  2.0579  1.9006  2.3679  2.0433  2.0433  1.7232  1.7232
  1.2967  1.2967  1.6716  1.6716  0.8867  0.8867  0.7242  0.7242  1.0120  1.0120
  1.1726  1.1726  1.1098  1.1098  0.9364  0.9364  0.2958  0.2958  0.8156  0.8156
  0.7887  0.6894  0.6894  0.3074  0.3074  0.0077  0.0040  0.1220  0.1220  0.1066
  0.3349  0.4490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86160806
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.64031693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14903194
  PAW double counting   =     10801.89729632   -10826.77366328
  entropy T*S    EENTRO =        -0.01678587
  eigenvalues    EBANDS =     -1579.15469777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61311672 eV

  energy without entropy =     -237.59633085  energy(sigma->0) =     -237.60472379


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.9716: real time      1.9835
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     36.6416: real time     36.9059
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4981: real time      4.5252
    MIXING:  cpu time      0.2972: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     43.4147: real time     43.7194

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2070148E-02  (-0.1378000E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4173913 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459249      0.000000     -0.690517 electrons x Angstroem
 Tr[quadrupol]     -1430.622880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183418 eV
 added-field ion interaction         16.599821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35933E+00    rms(broyden)= 0.35933E+00
  rms(prec ) = 0.47990E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1052
  3.4755  2.7286  2.8298  2.1671  2.3501  1.6817  2.0378  2.0378  1.3042  1.3042
  1.6183  1.6183  1.6643  1.6643  0.9782  0.7870  0.7870  0.6849  0.6849  1.4022
  1.4022  1.2265  1.2265  1.0746  1.0746  0.8782  0.8782  0.3018  0.8081  0.8081
  0.8017  0.5521  0.5521  0.6106  0.1767  0.3058  0.3058  0.3328  0.0221  0.0019
  0.1154  0.1154  0.1444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86093592
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.65658249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14948906
  PAW double counting   =     10801.84836179   -10826.72466394
  entropy T*S    EENTRO =        -0.01690350
  eigenvalues    EBANDS =     -1579.14023451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61518687 eV

  energy without entropy =     -237.59828337  energy(sigma->0) =     -237.60673512


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.9751: real time      1.9862
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.4965: real time     40.8414
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4616: real time      4.4865
    MIXING:  cpu time      0.3116: real time      0.3132
    --------------------------------------------
      LOOP:  cpu time     47.2507: real time     47.6333

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.8498758E-03  (-0.1291150E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4175774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459042      0.000000     -0.690419 electrons x Angstroem
 Tr[quadrupol]     -1430.615889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183366 eV
 added-field ion interaction         16.597465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35863E+00    rms(broyden)= 0.35863E+00
  rms(prec ) = 0.47899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0984
  3.4750  2.7067  2.1976  2.8355  1.6809  2.3351  2.1375  2.1375  1.2790  1.2790
  1.5521  1.5521  1.8596  1.6273  1.6273  1.0249  0.8279  0.8279  1.2338  1.2338
  1.2313  0.5633  0.5633  1.0431  1.0431  0.9273  0.9273  0.3415  0.3415  0.8700
  0.8700  0.7862  0.5613  0.5613  0.6052  0.3519  0.3519  0.1962  0.1962  0.3227
  0.0025  0.0065  0.1357  0.0990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85863188
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.66261992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14956354
  PAW double counting   =     10801.85032805   -10826.72662946
  entropy T*S    EENTRO =        -0.01692320
  eigenvalues    EBANDS =     -1579.13109870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61433699 eV

  energy without entropy =     -237.59741380  energy(sigma->0) =     -237.60587539


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.9710: real time      1.9814
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.1288: real time     36.4132
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4896: real time      4.5163
    MIXING:  cpu time      0.2863: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     42.8814: real time     43.2044

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.5003102E-02  (-0.1008240E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4191244 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458156      0.000000     -0.690000 electrons x Angstroem
 Tr[quadrupol]     -1430.610440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183143 eV
 added-field ion interaction         16.587396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35236E+00    rms(broyden)= 0.35236E+00
  rms(prec ) = 0.47102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  2.5359  3.3860  1.8262  1.7584  2.6352  1.2910  1.1357  1.1357  2.0396  2.0396
  1.7351  1.7351  1.9249  1.0140  0.6593  0.6442  0.6442  1.1669  1.1669  1.2980
  1.2980  1.1687  1.0182  0.9087  0.9087  0.3041  0.6382  0.6382  0.6980  0.6980
  0.5832  0.5832  0.2504  0.2504  0.0018  0.1003  0.1003  0.1430  0.1430  0.2871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84878549
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.69041582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14966685
  PAW double counting   =     10801.86851032   -10826.74478310
  entropy T*S    EENTRO =        -0.01704214
  eigenvalues    EBANDS =     -1579.08846629
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60933389 eV

  energy without entropy =     -237.59229175  energy(sigma->0) =     -237.60081282


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.9726: real time      1.9834
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0655: real time     45.3906
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4633: real time      4.4903
    MIXING:  cpu time      0.2774: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     51.7852: real time     52.1493

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5060065E-01  (-0.2257469E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4210105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473844      0.000000     -0.697424 electrons x Angstroem
 Tr[quadrupol]     -1430.747039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187105 eV
 added-field ion interaction         16.765848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33694E+00    rms(broyden)= 0.33694E+00
  rms(prec ) = 0.45938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0611
  3.2402  2.5720  2.6335  1.7571  1.7571  1.8984  1.8984  2.0797  1.9126  1.9126
  1.2913  0.9796  0.9796  1.0897  1.0498  0.6490  0.6490  0.5192  1.4080  1.1058
  1.1058  1.1900  1.0899  1.0899  0.9378  0.9378  0.9618  0.4774  0.4774  0.7302
  0.6325  0.6325  0.4610  0.4610  0.2306  0.2306  0.3029  0.1291  0.0198  0.0198
  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.02327542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.46788723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14032586
  PAW double counting   =     10801.71678101   -10826.59321775
  entropy T*S    EENTRO =        -0.01535177
  eigenvalues    EBANDS =     -1580.52827087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65993454 eV

  energy without entropy =     -237.64458277  energy(sigma->0) =     -237.65225865


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.9758: real time      1.9869
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.3231: real time     49.6721
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4888: real time      4.5163
    MIXING:  cpu time      0.2869: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     56.0806: real time     56.4702

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6292655E-02  (-0.2009650E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4200284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475913      0.000000     -0.698403 electrons x Angstroem
 Tr[quadrupol]     -1430.779586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187631 eV
 added-field ion interaction         16.789387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34128E+00    rms(broyden)= 0.34128E+00
  rms(prec ) = 0.46386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0569
  2.6527  2.9124  2.9124  1.6798  1.6798  1.8677  1.8677  2.0914  1.9234  1.9234
  1.1232  1.1232  1.2175  1.1019  0.9780  0.7412  0.7412  0.5447  1.3550  1.3550
  1.0343  1.0343  1.2161  0.5922  0.5922  0.9055  0.9055  1.0178  0.9845  0.7343
  0.7343  0.7318  0.6159  0.0002  0.0554  0.0554  0.1521  0.1521  0.3246  0.3246
  0.2167  0.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04628922
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.35780015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14104645
  PAW double counting   =     10801.84244931   -10826.71919436
  entropy T*S    EENTRO =        -0.01576564
  eigenvalues    EBANDS =     -1580.66766281
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66622719 eV

  energy without entropy =     -237.65046155  energy(sigma->0) =     -237.65834437


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.9819: real time      1.9927
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     35.3825: real time     35.6528
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4656: real time      4.4979
    MIXING:  cpu time      0.2942: real time      0.2960
    --------------------------------------------
      LOOP:  cpu time     42.1304: real time     42.4457

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.4080305E-03  (-0.1150774E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4201999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474836      0.000000     -0.697893 electrons x Angstroem
 Tr[quadrupol]     -1430.741683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187357 eV
 added-field ion interaction         16.777140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34038E+00    rms(broyden)= 0.34038E+00
  rms(prec ) = 0.46296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0488
  2.6772  3.0349  2.5943  1.7382  1.6688  2.1852  1.9162  1.9162  1.9593  1.9593
  1.0638  1.0638  1.1125  1.1125  0.9476  0.8156  0.8156  1.2137  1.2137  0.5442
  1.2849  1.2849  1.1331  1.1331  0.5917  0.5917  0.8601  0.8601  0.8650  0.7252
  0.7252  0.7014  0.7014  0.2255  0.2255  0.4076  0.4076  0.3915  0.0074  0.0074
  0.1084  0.0808  0.2272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.03431551
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.40615651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14126888
  PAW double counting   =     10801.85319287   -10826.72990751
  entropy T*S    EENTRO =        -0.01569684
  eigenvalues    EBANDS =     -1580.60724636
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66581916 eV

  energy without entropy =     -237.65012232  energy(sigma->0) =     -237.65797074


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.9721: real time      1.9859
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.9276: real time     43.2667
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4803: real time      4.5065
    MIXING:  cpu time      0.3055: real time      0.3075
    --------------------------------------------
      LOOP:  cpu time     49.6918: real time     50.0730

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1736859E-01  (-0.6483289E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4196971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470082      0.000000     -0.695644 electrons x Angstroem
 Tr[quadrupol]     -1430.812635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186151 eV
 added-field ion interaction         16.723061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34329E+00    rms(broyden)= 0.34329E+00
  rms(prec ) = 0.46585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0689
  2.6577  2.9831  2.7028  1.8010  1.6777  2.1881  1.8980  1.8980  1.9815  1.9815
  1.2942  1.2942  1.2104  1.0877  0.9595  0.9595  1.2301  1.2301  0.7013  0.7013
  0.5304  1.2710  1.2710  1.1795  1.1795  0.6271  0.6271  0.8632  0.8632  0.8487
  0.8487  0.7241  0.7241  0.5967  0.5967  0.4271  0.4271  0.2584  0.2584  0.0001
  0.0409  0.0409  0.1080  0.2840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.98144229
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.84794383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14450995
  PAW double counting   =     10802.02085255   -10826.89757339
  entropy T*S    EENTRO =        -0.01586538
  eigenvalues    EBANDS =     -1580.09828356
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64845058 eV

  energy without entropy =     -237.63258519  energy(sigma->0) =     -237.64051789


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.9758: real time      1.9864
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.8139: real time     45.1341
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4657: real time      4.4911
    MIXING:  cpu time      0.2837: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     51.5451: real time     51.9029

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1323062E-02  (-0.1977643E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4194954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470253      0.000000     -0.695725 electrons x Angstroem
 Tr[quadrupol]     -1430.813490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186194 eV
 added-field ion interaction         16.725001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34434E+00    rms(broyden)= 0.34434E+00
  rms(prec ) = 0.46692E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0045
  2.8842  3.1851  2.5804  1.8507  1.5404  1.5404  1.8721  1.8721  1.1798  1.0401
  0.8371  0.8371  1.6168  1.4812  1.4812  0.6419  0.6419  1.0411  1.0411  1.2664
  1.2664  0.7098  0.7098  0.8620  0.8620  0.8904  0.8904  0.4866  0.4866  0.1472
  0.1016  0.1016  0.0319  0.0072  0.1336  0.1336  0.5989  0.3457  0.5153  0.4684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.98333931
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.87023095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14464687
  PAW double counting   =     10802.02074508   -10826.89746134
  entropy T*S    EENTRO =        -0.01593492
  eigenvalues    EBANDS =     -1580.07928849
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64977364 eV

  energy without entropy =     -237.63383872  energy(sigma->0) =     -237.64180618


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.9774: real time      1.9884
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4986: real time     45.8456
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4878: real time      4.5142
    MIXING:  cpu time      0.2759: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     52.2459: real time     52.6319

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2799368E-01  (-0.5581942E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4172566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462403      0.000000     -0.692010 electrons x Angstroem
 Tr[quadrupol]     -1430.820038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184211 eV
 added-field ion interaction         16.635698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35692E+00    rms(broyden)= 0.35692E+00
  rms(prec ) = 0.47953E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0041
  3.4200  2.8870  2.5767  1.9108  1.9108  1.8375  1.5216  1.5216  1.5205  1.6405
  1.6405  1.1266  1.5905  0.9878  0.7507  0.7507  1.2008  1.0295  1.0295  0.9444
  0.9444  0.9806  0.8616  0.8616  0.8546  0.4715  0.4715  0.5337  0.5337  0.5958
  0.4742  0.4742  0.3172  0.2119  0.2119  0.1770  0.1770  0.0961  0.0593  0.0593
  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89601934
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.22387492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14789320
  PAW double counting   =     10802.04475862   -10826.92178052
  entropy T*S    EENTRO =        -0.01663961
  eigenvalues    EBANDS =     -1579.61256687
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62177996 eV

  energy without entropy =     -237.60514035  energy(sigma->0) =     -237.61346016


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.9705: real time      1.9812
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9877: real time     46.3211
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4639: real time      4.4897
    MIXING:  cpu time      0.2871: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     52.7154: real time     53.0867

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.5769956E-02  (-0.4836420E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4171926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462639      0.000000     -0.692122 electrons x Angstroem
 Tr[quadrupol]     -1430.709828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184271 eV
 added-field ion interaction         16.638392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35791E+00    rms(broyden)= 0.35791E+00
  rms(prec ) = 0.48019E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0241
  2.8938  3.3441  2.5467  1.7723  1.7723  1.4423  1.4423  1.9547  1.9547  1.2350
  1.6965  1.6965  1.5899  0.9685  1.2789  1.2789  1.0639  1.0639  0.7215  0.7215
  1.1408  0.8622  0.8622  0.9117  0.8761  0.8761  0.4021  0.5612  0.5612  0.6371
  0.5161  0.5161  0.3890  0.3890  0.2703  0.2703  0.1427  0.1427  0.0252  0.0039
  0.1424  0.0750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89865401
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.16234680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14853654
  PAW double counting   =     10802.03173664   -10826.90852064
  entropy T*S    EENTRO =        -0.01675895
  eigenvalues    EBANDS =     -1579.67172161
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61601000 eV

  energy without entropy =     -237.59925105  energy(sigma->0) =     -237.60763053


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.9761: real time      1.9863
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.8313: real time     45.1532
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4930: real time      4.5212
    MIXING:  cpu time      0.2973: real time      0.2989
    --------------------------------------------
      LOOP:  cpu time     51.6038: real time     51.9658

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1216913E-01  (-0.5763543E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4193717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462192      0.000000     -0.691910 electrons x Angstroem
 Tr[quadrupol]     -1430.583796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184158 eV
 added-field ion interaction         16.633297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34880E+00    rms(broyden)= 0.34880E+00
  rms(prec ) = 0.46906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0468
  2.9532  3.2337  2.6655  1.8151  1.8151  1.4681  1.4681  1.9039  1.9039  1.2325
  1.5932  1.5932  1.8612  1.6828  1.5099  1.5099  0.9921  0.6920  0.6920  0.9424
  0.9424  1.0876  0.8782  0.8782  0.8781  0.8781  0.6879  0.6879  0.5672  0.4200
  0.4200  0.7088  0.3641  0.3641  0.2622  0.4895  0.3901  0.1517  0.1517  0.0003
  0.0615  0.0615  0.1549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89367175
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.77467200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14681925
  PAW double counting   =     10802.05616263   -10826.93294583
  entropy T*S    EENTRO =        -0.01692986
  eigenvalues    EBANDS =     -1580.04035762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60384087 eV

  energy without entropy =     -237.58691101  energy(sigma->0) =     -237.59537594


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9853
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.5468: real time     44.8714
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4661: real time      4.4909
    MIXING:  cpu time      0.3047: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     51.2978: real time     51.6596

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.4872551E-02  (-0.4478632E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4186435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463371      0.000000     -0.692468 electrons x Angstroem
 Tr[quadrupol]     -1430.591752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184456 eV
 added-field ion interaction         16.646720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35128E+00    rms(broyden)= 0.35128E+00
  rms(prec ) = 0.47265E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0390
  2.9537  3.2554  2.6818  1.8321  1.8321  1.4889  1.4889  1.9627  1.9627  1.2285
  1.8675  1.6965  1.5815  1.5815  1.0043  0.8665  0.8665  1.3059  1.3059  0.6595
  1.0998  0.9392  0.9392  0.9025  0.9025  0.8222  0.8222  0.6608  0.6608  0.7830
  0.4145  0.5281  0.5281  0.4675  0.3439  0.3439  0.2393  0.2393  0.1934  0.1934
  0.0019  0.0611  0.0611  0.1448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.90679681
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.66922112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14614925
  PAW double counting   =     10802.06113210   -10826.93796354
  entropy T*S    EENTRO =        -0.01674434
  eigenvalues    EBANDS =     -1580.16327339
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60871342 eV

  energy without entropy =     -237.59196908  energy(sigma->0) =     -237.60034125


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9837
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8800: real time     44.2183
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4868: real time      4.5219
    MIXING:  cpu time      0.2874: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     50.6331: real time     51.0189

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1906592E-01  (-0.8417211E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4248881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459319      0.000000     -0.690551 electrons x Angstroem
 Tr[quadrupol]     -1430.553419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183435 eV
 added-field ion interaction         16.600620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32500E+00    rms(broyden)= 0.32500E+00
  rms(prec ) = 0.43958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9876
  2.9871  3.2168  1.8776  1.8776  1.9928  1.9928  1.8636  1.8636  1.2723  1.2723
  0.9508  1.5531  1.3940  1.3940  1.0345  1.0345  0.6663  0.5994  0.6290  0.6290
  0.9689  0.9689  0.8089  0.8089  0.4915  0.4915  0.3602  0.7344  0.7344  0.5935
  0.5935  0.5694  0.2488  0.2488  0.0019  0.2290  0.1405  0.1405  0.1355  0.1355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86171760
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.92628585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14947137
  PAW double counting   =     10802.12612525   -10827.00290241
  entropy T*S    EENTRO =        -0.01708141
  eigenvalues    EBANDS =     -1579.84510285
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58964750 eV

  energy without entropy =     -237.57256609  energy(sigma->0) =     -237.58110680


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9908
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.1642: real time     47.5666
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4628: real time      4.4895
    MIXING:  cpu time      0.2776: real time      0.2792
    --------------------------------------------
      LOOP:  cpu time     53.8892: real time     54.3323

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9858277E-02  (-0.1002686E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4262031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455718      0.000000     -0.688847 electrons x Angstroem
 Tr[quadrupol]     -1430.242718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182531 eV
 added-field ion interaction         16.559662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32312E+00    rms(broyden)= 0.32312E+00
  rms(prec ) = 0.43289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0117
  2.9950  3.1004  1.9299  1.8596  1.8845  1.8845  2.0083  2.0083  1.2390  1.2390
  1.0233  1.0233  0.9508  1.5650  1.4104  1.4104  1.1080  1.1080  0.7371  0.7892
  0.7892  1.0707  1.0707  0.8133  0.8133  0.7744  0.7041  0.7041  0.5492  0.5492
  0.5676  0.3506  0.2564  0.2564  0.1992  0.2221  0.1853  0.1853  0.0027  0.0703
  0.0703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82166319
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.22490861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15083363
  PAW double counting   =     10802.12407646   -10827.00100517
  entropy T*S    EENTRO =        -0.01802704
  eigenvalues    EBANDS =     -1579.49683249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57978923 eV

  energy without entropy =     -237.56176218  energy(sigma->0) =     -237.57077571


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      2.1206: real time      2.1341
    SETDIJ:  cpu time      0.0628: real time      0.0629
     EDDAV:  cpu time     48.3485: real time     48.7875
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4917: real time      4.5218
    MIXING:  cpu time      0.2853: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     55.3095: real time     55.7941

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1961188E-02  (-0.7168317E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4204369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454781      0.000000     -0.688403 electrons x Angstroem
 Tr[quadrupol]     -1429.821951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182296 eV
 added-field ion interaction         16.548997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35150E+00    rms(broyden)= 0.35150E+00
  rms(prec ) = 0.46445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0057
  2.9721  3.1421  1.8687  1.8687  1.6017  2.0032  2.0032  1.8487  1.2756  1.2756
  1.1546  1.1546  1.5433  1.5433  1.4206  1.4206  0.9016  0.8956  0.8956  1.0482
  1.0241  1.0241  0.6285  0.5439  0.5439  0.4830  0.7598  0.7598  0.6785  0.6785
  0.6092  0.6092  0.5718  0.2389  0.2389  0.4056  0.1341  0.1341  0.1742  0.1358
  0.0133  0.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81123324
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.30907145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15142198
  PAW double counting   =     10802.18678709   -10827.06408802
  entropy T*S    EENTRO =        -0.01877739
  eigenvalues    EBANDS =     -1579.40366667
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58175042 eV

  energy without entropy =     -237.56297302  energy(sigma->0) =     -237.57236172


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9836
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     46.8669: real time     47.2181
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4708: real time      4.4970
    MIXING:  cpu time      0.2972: real time      0.2991
    --------------------------------------------
      LOOP:  cpu time     53.6154: real time     54.0057

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7694503E-02  (-0.3173190E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4148615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455461      0.000000     -0.688725 electrons x Angstroem
 Tr[quadrupol]     -1429.919202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182467 eV
 added-field ion interaction         16.556737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37658E+00    rms(broyden)= 0.37658E+00
  rms(prec ) = 0.49417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0221
  2.9829  3.1927  2.0517  2.0517  1.6633  1.4637  1.4637  2.0016  2.0016  2.0074
  1.1647  1.1647  0.9708  1.5631  1.5631  1.4177  1.4177  0.6773  0.9789  0.9789
  0.5127  1.0580  1.0314  1.0314  0.4634  0.4634  0.6139  0.6139  0.7706  0.7706
  0.7240  0.7240  0.6448  0.4786  0.1891  0.1891  0.2019  0.2019  0.1438  0.1438
  0.0043  0.0485  0.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81880252
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.46607895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15295137
  PAW double counting   =     10802.20437690   -10827.08149101
  entropy T*S    EENTRO =        -0.01893209
  eigenvalues    EBANDS =     -1579.26348447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58944492 eV

  energy without entropy =     -237.57051283  energy(sigma->0) =     -237.57997887


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.9757: real time      1.9862
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     48.4282: real time     48.7942
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5061: real time      4.5414
    MIXING:  cpu time      0.3033: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time     55.2195: real time     55.6332

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.8916243E-02  (-0.2427119E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4183940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452059      0.000000     -0.687115 electrons x Angstroem
 Tr[quadrupol]     -1429.856863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181615 eV
 added-field ion interaction         16.518038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36670E+00    rms(broyden)= 0.36670E+00
  rms(prec ) = 0.47772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0340
  3.2071  2.8875  2.0093  2.0093  1.6642  2.0036  2.0036  1.9979  1.4950  1.4950
  1.6983  1.6983  1.1589  1.1589  0.8983  0.8983  1.3282  1.3282  1.0500  1.0500
  1.1470  1.1470  1.0177  0.8398  0.8398  0.5487  0.4921  0.4921  0.8007  0.8007
  0.6804  0.6804  0.5801  0.5801  0.5790  0.2265  0.2265  0.0741  0.1996  0.1996
  0.1469  0.1469  0.0074  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78095551
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.60042883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15297902
  PAW double counting   =     10802.18666664   -10827.06359799
  entropy T*S    EENTRO =        -0.01906102
  eigenvalues    EBANDS =     -1579.08245282
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58052868 eV

  energy without entropy =     -237.56146766  energy(sigma->0) =     -237.57099817


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.9745: real time      1.9865
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.3935: real time     45.7441
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4673: real time      4.4987
    MIXING:  cpu time      0.2848: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     52.1261: real time     52.5223

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5755578E-02  (-0.1008002E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4155750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448610      0.000000     -0.685483 electrons x Angstroem
 Tr[quadrupol]     -1429.446818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180753 eV
 added-field ion interaction         16.478800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37412E+00    rms(broyden)= 0.37412E+00
  rms(prec ) = 0.49070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9843
  2.4314  2.1486  1.8249  1.8249  2.3598  1.3369  1.8465  1.8465  1.6482  1.6482
  1.6323  0.9999  0.9999  0.9760  0.9760  1.2394  1.2394  0.7015  1.1378  0.9955
  0.9955  0.8476  0.8476  0.4541  0.4541  0.8832  0.8832  0.6232  0.6232  0.1835
  0.1835  0.5584  0.5584  0.4674  0.2737  0.2737  0.2053  0.2053  0.0017  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74258006
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.70072986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15259538
  PAW double counting   =     10801.83516375   -10826.71160168
  entropy T*S    EENTRO =        -0.01903467
  eigenvalues    EBANDS =     -1578.94966804
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58628425 eV

  energy without entropy =     -237.56724959  energy(sigma->0) =     -237.57676692


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.9642: real time      1.9779
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.2642: real time     43.6032
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4899: real time      4.5163
    MIXING:  cpu time      0.2748: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time     49.9991: real time     50.3798

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3783807E-01  (-0.2293751E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4072675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461868      0.000000     -0.691757 electrons x Angstroem
 Tr[quadrupol]     -1430.114955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184077 eV
 added-field ion interaction         16.629618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40684E+00    rms(broyden)= 0.40684E+00
  rms(prec ) = 0.53289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9875
  2.4314  2.0468  2.0468  2.4607  1.6570  1.5094  1.1089  1.1089  1.6669  1.6669
  1.6996  1.6996  1.6672  1.3563  1.3563  0.8857  0.8857  0.7046  0.9697  0.9697
  0.9958  0.9958  1.0603  1.0603  0.6427  0.6427  0.3686  0.3686  0.6952  0.6952
  0.7582  0.1782  0.1782  0.5650  0.4911  0.2264  0.2264  0.2292  0.0020  0.0349
  0.1757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89007398
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.81860983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15495756
  PAW double counting   =     10802.07753528   -10826.95413710
  entropy T*S    EENTRO =        -0.01800054
  eigenvalues    EBANDS =     -1579.02035247
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62412233 eV

  energy without entropy =     -237.60612178  energy(sigma->0) =     -237.61512206


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.9697: real time      1.9799
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.5998: real time     44.9383
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4637: real time      4.4956
    MIXING:  cpu time      0.2813: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     51.3206: real time     51.7025

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2191283E-03  (-0.1949968E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4078048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460921      0.000000     -0.691309 electrons x Angstroem
 Tr[quadrupol]     -1429.931742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183838 eV
 added-field ion interaction         16.618848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40372E+00    rms(broyden)= 0.40372E+00
  rms(prec ) = 0.52958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0083
  2.1886  2.1886  2.1253  2.4747  1.6638  1.4187  1.3183  1.3183  1.7762  1.7762
  1.6299  1.6299  1.6550  1.6550  0.8969  0.8969  0.9007  1.5585  1.1662  1.1305
  1.1305  1.0002  1.0002  0.5363  1.0139  0.6041  0.6041  0.8258  0.6770  0.6770
  0.5993  0.5993  0.2212  0.2212  0.1938  0.1938  0.2335  0.2335  0.0021  0.0354
  0.2012  0.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87954280
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.78221882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15602818
  PAW double counting   =     10802.01284543   -10826.88941053
  entropy T*S    EENTRO =        -0.01800900
  eigenvalues    EBANDS =     -1579.04753030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62434146 eV

  energy without entropy =     -237.60633245  energy(sigma->0) =     -237.61533695


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.9702: real time      1.9810
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.1666: real time     41.4664
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5022: real time      4.5352
    MIXING:  cpu time      0.2960: real time      0.2981
    --------------------------------------------
      LOOP:  cpu time     47.9410: real time     48.2867

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1313834E-01  (-0.2067168E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4080105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457009      0.000000     -0.689458 electrons x Angstroem
 Tr[quadrupol]     -1429.642766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182855 eV
 added-field ion interaction         16.574346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40355E+00    rms(broyden)= 0.40355E+00
  rms(prec ) = 0.52888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0373
  2.5478  2.2161  2.2161  1.7411  2.5140  1.2229  1.2229  1.2151  1.2151  1.8177
  1.8177  1.6739  1.6739  1.7017  1.6434  1.6434  0.8653  0.8653  0.5525  0.5452
  0.5452  1.1278  1.1278  1.1265  1.0847  0.9308  0.9308  0.9589  0.9589  0.8134
  0.6567  0.6567  0.1945  0.1945  0.2709  0.2709  0.5201  0.5201  0.4759  0.0016
  0.1757  0.1149  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83602392
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.90749126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15836558
  PAW double counting   =     10802.06943123   -10826.94608753
  entropy T*S    EENTRO =        -0.01816929
  eigenvalues    EBANDS =     -1578.86768657
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61120312 eV

  energy without entropy =     -237.59303383  energy(sigma->0) =     -237.60211847


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.9688: real time      1.9807
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.0229: real time     42.3413
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4716: real time      4.5079
    MIXING:  cpu time      0.3049: real time      0.3071
    --------------------------------------------
      LOOP:  cpu time     48.7744: real time     49.1432

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.6334674E-02  (-0.5879897E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4057947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456748      0.000000     -0.689334 electrons x Angstroem
 Tr[quadrupol]     -1429.421872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182790 eV
 added-field ion interaction         16.571375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41445E+00    rms(broyden)= 0.41445E+00
  rms(prec ) = 0.54105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0433
  2.6234  2.2166  2.2166  2.4983  1.6802  1.4631  1.4631  1.8189  1.8189  1.8113
  1.8113  1.8505  0.9702  0.9702  0.8973  0.8973  1.6749  0.6212  0.6212  0.5447
  1.3695  1.3695  0.9960  0.9960  1.1739  0.8780  0.8780  1.0319  1.0319  0.6463
  0.6463  0.8284  0.6807  0.6807  0.4189  0.4189  0.1764  0.1764  0.3363  0.3363
  0.0022  0.1636  0.1636  0.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83311818
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.82920473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15845119
  PAW double counting   =     10802.00945850   -10826.88617350
  entropy T*S    EENTRO =        -0.01815159
  eigenvalues    EBANDS =     -1578.94944664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61753779 eV

  energy without entropy =     -237.59938621  energy(sigma->0) =     -237.60846200


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.9666: real time      1.9794
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     39.8953: real time     40.2398
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      4.4830: real time      4.5089
    MIXING:  cpu time      0.2849: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     46.6365: real time     47.0214

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.6194418E-03  (-0.2293582E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4057325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457061      0.000000     -0.689482 electrons x Angstroem
 Tr[quadrupol]     -1429.466204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182868 eV
 added-field ion interaction         16.574931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41483E+00    rms(broyden)= 0.41483E+00
  rms(prec ) = 0.54148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9853
  2.7283  2.1575  2.1575  1.8313  2.2899  2.1804  1.3826  1.6280  1.6280  1.3769
  1.3769  1.1046  1.1046  0.9506  0.9506  1.4966  1.2558  1.2558  0.7555  0.9562
  0.9562  0.9044  0.9044  0.5314  0.5314  0.7357  0.6456  0.6456  0.5655  0.5227
  0.5227  0.3424  0.3424  0.2767  0.1857  0.0688  0.0688  0.0021  0.0456  0.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83659565
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.78452429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15791427
  PAW double counting   =     10801.99734090   -10826.87403620
  entropy T*S    EENTRO =        -0.01814128
  eigenvalues    EBANDS =     -1578.99771708
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61815723 eV

  energy without entropy =     -237.60001596  energy(sigma->0) =     -237.60908660


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.9752: real time      1.9857
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     42.3637: real time     42.6760
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4683: real time      4.4975
    MIXING:  cpu time      0.2766: real time      0.2793
    --------------------------------------------
      LOOP:  cpu time     49.0897: real time     49.4445

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3239127E-02  (-0.6953896E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4037413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456697      0.000000     -0.689310 electrons x Angstroem
 Tr[quadrupol]     -1429.052810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182777 eV
 added-field ion interaction         16.570797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42484E+00    rms(broyden)= 0.42484E+00
  rms(prec ) = 0.55252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  2.7197  2.4832  2.1174  1.9099  1.9099  1.7888  1.7168  1.7168  1.4413  1.4413
  1.3676  1.0454  1.0160  1.0160  1.5656  1.1249  1.1249  1.1952  1.1952  1.1594
  0.5643  0.5643  0.9499  0.9499  0.9223  0.7839  0.7839  0.7714  0.5309  0.5309
  0.5811  0.5811  0.3536  0.3536  0.1877  0.1607  0.0837  0.0837  0.0518  0.0518
  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83255270
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.87511466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16013891
  PAW double counting   =     10801.91988215   -10826.79684948
  entropy T*S    EENTRO =        -0.01807802
  eigenvalues    EBANDS =     -1578.90833876
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62139636 eV

  energy without entropy =     -237.60331834  energy(sigma->0) =     -237.61235735


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.9705: real time      1.9814
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.0588: real time     48.4074
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5006: real time      4.5278
    MIXING:  cpu time      0.2854: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     54.8213: real time     55.2095

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3481506E-02  (-0.2299738E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4030588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455721      0.000000     -0.688848 electrons x Angstroem
 Tr[quadrupol]     -1428.784254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182532 eV
 added-field ion interaction         16.559689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42914E+00    rms(broyden)= 0.42914E+00
  rms(prec ) = 0.55699E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0375
  2.5222  2.2651  2.2651  2.6996  1.9635  1.9635  1.7029  1.3964  1.3964  1.3786
  1.8179  1.6762  1.6762  0.8769  1.5649  0.9844  0.9844  1.2456  1.2456  0.5131
  0.5131  0.4627  0.4627  0.3635  0.9489  0.9489  1.0031  1.0031  0.8512  0.8512
  0.6057  0.6057  0.7783  0.6657  0.5318  0.1441  0.1441  0.1948  0.1740  0.1740
  0.0035  0.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82168952
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.86785220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16168533
  PAW double counting   =     10801.86013872   -10826.73716393
  entropy T*S    EENTRO =        -0.01803257
  eigenvalues    EBANDS =     -1578.90279053
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61791486 eV

  energy without entropy =     -237.59988229  energy(sigma->0) =     -237.60889857


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.9697: real time      1.9804
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.2179: real time     41.5446
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4710: real time      4.4959
    MIXING:  cpu time      0.2905: real time      0.2919
    --------------------------------------------
      LOOP:  cpu time     47.9551: real time     48.3187

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.7443389E-04  (-0.1509853E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4028681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455346      0.000000     -0.688670 electrons x Angstroem
 Tr[quadrupol]     -1428.765249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182438 eV
 added-field ion interaction         16.555423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43034E+00    rms(broyden)= 0.43034E+00
  rms(prec ) = 0.55828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0250
  2.5226  2.1966  2.1966  2.6040  1.9509  1.9477  1.9477  1.4812  1.4812  1.3552
  1.8136  1.6698  1.6698  0.8781  1.5573  1.1178  1.1178  1.2215  1.2215  0.5537
  0.5537  1.0511  1.0511  0.9569  0.9569  0.4256  0.4256  0.8010  0.8010  0.7826
  0.6100  0.6100  0.3477  0.6698  0.5369  0.1517  0.1517  0.2398  0.1970  0.1970
  0.0117  0.0004  0.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81751813
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.87447157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16165390
  PAW double counting   =     10801.85141999   -10826.72845248
  entropy T*S    EENTRO =        -0.01801474
  eigenvalues    EBANDS =     -1578.89205332
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61798929 eV

  energy without entropy =     -237.59997455  energy(sigma->0) =     -237.60898192


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.9702: real time      1.9809
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     35.0653: real time     35.3704
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4821: real time      4.5076
    MIXING:  cpu time      0.3053: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     41.8290: real time     42.1718

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1152020E-03  (-0.3356363E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4033381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456210      0.000000     -0.689079 electrons x Angstroem
 Tr[quadrupol]     -1428.849546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182655 eV
 added-field ion interaction         16.565256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42781E+00    rms(broyden)= 0.42781E+00
  rms(prec ) = 0.55552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  2.6033  2.6007  2.3238  2.3238  2.0485  2.0485  1.8041  1.8041  1.4701  1.4701
  1.9039  1.6554  1.6554  0.8739  1.5219  1.2338  1.2338  1.3203  1.3203  0.7397
  0.8968  0.8968  0.5363  0.4418  0.4418  0.9933  0.9933  0.8573  0.8573  0.3479
  0.7897  0.2159  0.2159  0.5498  0.5498  0.6089  0.5590  0.4220  0.4220  0.1632
  0.1496  0.1496  0.0012  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82713404
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.84795964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16115541
  PAW double counting   =     10801.83222739   -10826.70918215
  entropy T*S    EENTRO =        -0.01805086
  eigenvalues    EBANDS =     -1578.92760909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61787409 eV

  energy without entropy =     -237.59982322  energy(sigma->0) =     -237.60884866


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.9730: real time      1.9836
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     41.6821: real time     42.0110
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4739: real time      4.5019
    MIXING:  cpu time      0.2845: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     48.4204: real time     48.7892

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.2061751E-02  (-0.3994525E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4029709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453992      0.000000     -0.688030 electrons x Angstroem
 Tr[quadrupol]     -1428.601634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182099 eV
 added-field ion interaction         16.540024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43033E+00    rms(broyden)= 0.43033E+00
  rms(prec ) = 0.55806E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0363
  2.4332  2.2886  2.2886  2.5895  2.2342  2.2342  1.6449  1.5445  1.5445  1.8837
  1.1185  1.6040  1.6040  0.7500  0.7500  1.2374  1.2374  1.2453  0.6023  0.6023
  1.0461  1.0461  0.3640  0.4066  0.4066  0.6732  0.6732  0.8595  0.8595  0.4175
  0.4175  0.6443  0.6443  0.5315  0.5315  0.1125  0.1125  0.0000  0.0162  0.2542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80245776
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.90609744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16283990
  PAW double counting   =     10801.84482300   -10826.72186968
  entropy T*S    EENTRO =        -0.01802671
  eigenvalues    EBANDS =     -1578.84434998
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61581234 eV

  energy without entropy =     -237.59778563  energy(sigma->0) =     -237.60679898


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.9718: real time      1.9856
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.9991: real time     52.4169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4869: real time      4.5141
    MIXING:  cpu time      0.2763: real time      0.2776
    --------------------------------------------
      LOOP:  cpu time     58.7406: real time     59.2005

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6974790E-02  (-0.2900080E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4008482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455892      0.000000     -0.688929 electrons x Angstroem
 Tr[quadrupol]     -1427.554817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182575 eV
 added-field ion interaction         16.561640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43708E+00    rms(broyden)= 0.43708E+00
  rms(prec ) = 0.56661E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  2.5416  2.4002  2.4002  2.5746  2.2029  2.2029  1.6689  1.6689  1.6831  1.1701
  1.7787  1.6053  1.6053  0.7681  0.7681  0.9892  0.9892  1.3300  1.3300  1.2569
  0.4767  0.4767  0.3156  0.3156  0.4487  0.4487  1.0354  1.0354  0.2935  0.2935
  0.8835  0.8835  0.7502  0.6608  0.6608  0.5449  0.5449  0.1148  0.1148  0.0015
  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82359750
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.37700068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16221954
  PAW double counting   =     10801.55394526   -10826.43170800
  entropy T*S    EENTRO =        -0.01815912
  eigenvalues    EBANDS =     -1580.40009242
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62278713 eV

  energy without entropy =     -237.60462800  energy(sigma->0) =     -237.61370757


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.9727: real time      1.9838
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     50.5593: real time     50.9415
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4702: real time      4.5002
    MIXING:  cpu time      0.2850: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     57.2932: real time     57.7185

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1659900E-01  (-0.1309424E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4005495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455047      0.000000     -0.688529 electrons x Angstroem
 Tr[quadrupol]     -1427.592266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182363 eV
 added-field ion interaction         16.552020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44006E+00    rms(broyden)= 0.44006E+00
  rms(prec ) = 0.56923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  2.4976  2.4976  2.4828  2.3507  2.3507  2.4585  1.7881  1.7881  1.7121  1.1227
  1.8031  1.6160  1.6160  1.4126  1.4126  1.1111  1.1111  0.7416  0.7416  0.6460
  0.6460  1.1555  1.0782  1.0782  0.4819  0.4819  0.3383  0.3385  0.3385  0.8977
  0.8977  0.6592  0.6592  0.6573  0.6573  0.3975  0.3975  0.0889  0.0889  0.0992
  0.0173  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81419022
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.90784953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16086620
  PAW double counting   =     10801.58546086   -10826.46327378
  entropy T*S    EENTRO =        -0.01820705
  eigenvalues    EBANDS =     -1580.84178585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60618813 eV

  energy without entropy =     -237.58798108  energy(sigma->0) =     -237.59708460


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.9716: real time      1.9851
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8576: real time     47.2282
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5020: real time      4.5319
    MIXING:  cpu time      0.2956: real time      0.2970
    --------------------------------------------
      LOOP:  cpu time     53.6328: real time     54.0481

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3643894E-01  (-0.1532891E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4147595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450104      0.000000     -0.686190 electrons x Angstroem
 Tr[quadrupol]     -1427.600385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181126 eV
 added-field ion interaction         16.495791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38460E+00    rms(broyden)= 0.38460E+00
  rms(prec ) = 0.49616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0795
  2.7971  2.7971  2.4677  2.4677  2.4686  2.5124  1.8024  1.8024  1.4714  1.4714
  1.8196  1.4490  1.4490  1.5674  1.4155  1.4155  1.4128  1.3487  0.7964  0.7746
  0.6638  0.6638  0.4295  0.4295  0.4036  0.9016  0.9016  0.9075  0.9075  0.6918
  0.6918  0.6613  0.6613  0.2401  0.2401  0.4442  0.3659  0.3659  0.0794  0.0794
  0.0907  0.0907  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75919790
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.90879926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16178058
  PAW double counting   =     10801.59686016   -10826.47454925
  entropy T*S    EENTRO =        -0.01925365
  eigenvalues    EBANDS =     -1580.74939649
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56974919 eV

  energy without entropy =     -237.55049554  energy(sigma->0) =     -237.56012237


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.9799: real time      1.9902
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.5262: real time     46.9690
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4697: real time      4.4946
    MIXING:  cpu time      0.3093: real time      0.3108
    --------------------------------------------
      LOOP:  cpu time     53.2911: real time     53.7706

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.8038355E-02  (-0.6224328E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4082807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453054      0.000000     -0.687586 electrons x Angstroem
 Tr[quadrupol]     -1427.296792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181864 eV
 added-field ion interaction         16.529350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40967E+00    rms(broyden)= 0.40967E+00
  rms(prec ) = 0.52953E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0777
  2.7929  2.7929  2.5238  2.5238  2.4234  2.5279  1.8693  1.8693  1.4396  1.4396
  1.7742  1.3969  1.3969  1.4935  1.4935  1.5038  1.4282  1.4282  0.9436  0.6780
  0.6780  0.7024  0.4171  0.4171  0.4279  0.4279  0.9049  0.9049  0.4493  0.4493
  0.9000  0.9000  0.6934  0.6934  0.7469  0.5994  0.4604  0.3669  0.1961  0.1961
  0.0655  0.0655  0.0013  0.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79201916
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.80794299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16653456
  PAW double counting   =     10801.51922102   -10826.39674341
  entropy T*S    EENTRO =        -0.01940752
  eigenvalues    EBANDS =     -1580.89587916
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57778755 eV

  energy without entropy =     -237.55838003  energy(sigma->0) =     -237.56808379


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9955
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.0102: real time     46.3373
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4867: real time      4.5127
    MIXING:  cpu time      0.2819: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     52.7698: real time     53.1354

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2829951E-02  (-0.2463064E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4068641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452731      0.000000     -0.687433 electrons x Angstroem
 Tr[quadrupol]     -1427.326232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181783 eV
 added-field ion interaction         16.525677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41574E+00    rms(broyden)= 0.41574E+00
  rms(prec ) = 0.53717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0280
  2.3229  2.3229  2.6025  2.6025  1.7643  1.7643  1.6900  1.6900  2.2009  1.3891
  1.6101  1.6101  1.5457  0.7738  0.7333  0.7333  1.2728  1.2728  0.5831  0.9345
  0.9345  0.4531  0.9870  0.9870  0.8704  0.8704  0.6485  0.6485  0.2500  0.2500
  0.5634  0.4992  0.4992  0.2805  0.2805  0.4021  0.1135  0.1135  0.0503  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78842688
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.87230822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16662877
  PAW double counting   =     10801.53799317   -10826.41554994
  entropy T*S    EENTRO =        -0.01929563
  eigenvalues    EBANDS =     -1580.83092332
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58061750 eV

  energy without entropy =     -237.56132186  energy(sigma->0) =     -237.57096968


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.9766: real time      1.9870
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.8566: real time     44.2179
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4741: real time      4.4988
    MIXING:  cpu time      0.2772: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     50.5906: real time     50.9883

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2202429E-01  (-0.4136957E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4010259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464703      0.000000     -0.693098 electrons x Angstroem
 Tr[quadrupol]     -1428.282698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184791 eV
 added-field ion interaction         16.661869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43655E+00    rms(broyden)= 0.43655E+00
  rms(prec ) = 0.56565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0416
  2.3649  2.3127  2.7699  2.7699  1.7532  1.7532  1.6189  1.6189  2.1633  1.4297
  1.5926  1.5926  1.5426  1.4069  1.4069  0.8416  0.8416  0.7817  0.7817  0.5810
  0.5100  1.0619  0.9158  0.9158  0.7598  0.7598  0.9065  0.8340  0.8340  0.5569
  0.4917  0.4917  0.4130  0.3281  0.3281  0.1850  0.1850  0.1135  0.1135  0.0770
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92161045
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.74187222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15627405
  PAW double counting   =     10800.96773155   -10825.84444226
  entropy T*S    EENTRO =        -0.01825567
  eigenvalues    EBANDS =     -1582.10809849
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60264178 eV

  energy without entropy =     -237.58438611  energy(sigma->0) =     -237.59351395


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.9748: real time      1.9872
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.1353: real time     51.5546
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5005: real time      4.5320
    MIXING:  cpu time      0.2752: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     57.8919: real time     58.3684

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1293513E-01  (-0.1376279E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4003166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466351      0.000000     -0.693878 electrons x Angstroem
 Tr[quadrupol]     -1428.257875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185207 eV
 added-field ion interaction         16.680613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43964E+00    rms(broyden)= 0.43964E+00
  rms(prec ) = 0.56925E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0396
  2.4229  2.7274  2.7274  2.0799  2.0799  1.6559  1.6559  1.6667  1.6667  2.1097
  1.7726  1.6447  1.6447  0.9519  0.9519  1.4046  1.4046  0.7523  0.7523  0.6010
  0.4865  0.9930  0.9930  0.9443  0.9443  0.6848  0.6848  0.7753  0.7753  0.5702
  0.5702  0.5591  0.3738  0.3738  0.2227  0.2227  0.4136  0.1090  0.1090  0.1796
  0.0063  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93993813
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.77299247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15681821
  PAW double counting   =     10800.98707759   -10825.86379579
  entropy T*S    EENTRO =        -0.01814459
  eigenvalues    EBANDS =     -1582.10888879
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61557691 eV

  energy without entropy =     -237.59743232  energy(sigma->0) =     -237.60650462


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.9766: real time      1.9894
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     36.6752: real time     36.9671
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4695: real time      4.4965
    MIXING:  cpu time      0.2976: real time      0.2990
    --------------------------------------------
      LOOP:  cpu time     43.4251: real time     43.7581

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4053315E-02  (-0.3789810E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4001964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467215      0.000000     -0.694287 electrons x Angstroem
 Tr[quadrupol]     -1428.250631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185426 eV
 added-field ion interaction         16.690447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44018E+00    rms(broyden)= 0.44018E+00
  rms(prec ) = 0.56989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0556
  2.4880  2.4880  2.6642  2.6642  2.1737  1.6872  1.6872  1.6284  1.6284  2.2277
  1.6967  1.6967  1.7722  0.9723  0.9723  1.3968  1.3968  0.7844  0.7844  1.2141
  1.2141  0.5198  0.5198  0.8952  0.8952  0.8207  0.8207  0.6568  0.6568  0.6446
  0.6446  0.3119  0.3119  0.3669  0.3669  0.5603  0.4347  0.3127  0.0896  0.0898
  0.0898  0.0007  0.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94955360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.73640515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15600646
  PAW double counting   =     10800.93606495   -10825.81277989
  entropy T*S    EENTRO =        -0.01812120
  eigenvalues    EBANDS =     -1582.15835980
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61963023 eV

  energy without entropy =     -237.60150902  energy(sigma->0) =     -237.61056963


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.9782: real time      1.9889
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.0328: real time     39.3493
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4876: real time      4.5149
    MIXING:  cpu time      0.3030: real time      0.3046
    --------------------------------------------
      LOOP:  cpu time     45.8075: real time     46.1637

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.9470164E-02  (-0.2541335E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4002834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465298      0.000000     -0.693380 electrons x Angstroem
 Tr[quadrupol]     -1428.105364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184942 eV
 added-field ion interaction         16.668635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43987E+00    rms(broyden)= 0.43987E+00
  rms(prec ) = 0.56945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0707
  2.5989  2.5989  2.7182  2.7182  2.2981  2.2774  1.6560  1.6560  1.6826  1.6826
  1.6404  1.6404  1.7512  0.9849  0.9849  1.4492  1.4492  0.8024  0.8024  1.2493
  1.2493  0.5277  0.5277  0.9300  0.9300  0.9292  0.9292  0.6627  0.6627  0.7783
  0.7783  0.5869  0.5869  0.5755  0.3056  0.3056  0.2126  0.2126  0.3674  0.2241
  0.0922  0.0922  0.0026  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92822637
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.73697384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15753458
  PAW double counting   =     10801.03626306   -10825.91305474
  entropy T*S    EENTRO =        -0.01815963
  eigenvalues    EBANDS =     -1582.12840667
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61016006 eV

  energy without entropy =     -237.59200043  energy(sigma->0) =     -237.60108025


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9897
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.2075: real time     38.6191
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      4.4776: real time      4.5025
    MIXING:  cpu time      0.2854: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     44.9550: real time     45.4045

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.6817701E-03  (-0.2233382E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4003783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465244      0.000000     -0.693354 electrons x Angstroem
 Tr[quadrupol]     -1428.191271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184928 eV
 added-field ion interaction         16.668026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43947E+00    rms(broyden)= 0.43947E+00
  rms(prec ) = 0.56900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0440
  2.5141  2.3198  2.3198  2.3954  2.3954  2.3113  1.5490  1.5490  1.5156  1.8962
  1.8962  1.1847  1.1847  1.5994  1.5994  0.7175  0.7175  0.7471  1.1549  0.9869
  0.9869  0.9515  0.9515  0.7611  0.7611  0.6090  0.5807  0.5807  0.5458  0.5458
  0.4023  0.4023  0.3389  0.3389  0.2349  0.1010  0.0459  0.0144  0.0275  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92763106
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.77543263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15745513
  PAW double counting   =     10801.03543991   -10825.91220116
  entropy T*S    EENTRO =        -0.01816596
  eigenvalues    EBANDS =     -1582.08997899
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61084183 eV

  energy without entropy =     -237.59267587  energy(sigma->0) =     -237.60175885


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.9800: real time      1.9908
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.1671: real time     44.5140
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5210: real time      4.5488
    MIXING:  cpu time      0.2758: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time     50.9500: real time     51.3368

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8354333E-02  (-0.3204789E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3984119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466082      0.000000     -0.693751 electrons x Angstroem
 Tr[quadrupol]     -1428.501304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185139 eV
 added-field ion interaction         16.677553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44981E+00    rms(broyden)= 0.44981E+00
  rms(prec ) = 0.57998E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0742
  2.4006  2.4006  2.2219  2.6039  2.6039  1.6604  1.6604  2.3174  1.3808  1.3808
  1.3156  1.8588  1.8588  0.9670  0.9670  1.4531  1.4531  1.5252  1.5252  0.7587
  0.5752  1.0555  1.0555  0.4481  0.4481  0.8498  0.8498  0.2558  0.7183  0.6644
  0.6644  0.2966  0.2966  0.4062  0.4062  0.3452  0.2037  0.1031  0.0494  0.0337
  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93694620
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.37016044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16221236
  PAW double counting   =     10801.87887420   -10826.75611789
  entropy T*S    EENTRO =        -0.01791720
  eigenvalues    EBANDS =     -1582.50073552
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60248750 eV

  energy without entropy =     -237.58457030  energy(sigma->0) =     -237.59352890


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.9770: real time      1.9880
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.8226: real time     48.1820
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4706: real time      4.4967
    MIXING:  cpu time      0.2882: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time     54.5645: real time     54.9624

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4488387E-01  (-0.1219278E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3975158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.469689      0.000000     -0.695458 electrons x Angstroem
 Tr[quadrupol]     -1428.268306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186052 eV
 added-field ion interaction         16.718589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45328E+00    rms(broyden)= 0.45328E+00
  rms(prec ) = 0.58427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0967
  2.5937  2.4259  2.4259  2.3748  2.3748  2.4383  1.7828  1.7828  1.8793  1.8793
  1.9199  1.9199  1.3864  1.3864  1.3295  1.3410  1.3410  0.8840  0.8840  1.1881
  0.8240  0.9704  0.9704  0.8315  0.8315  0.6105  0.4754  0.4103  0.4103  0.5158
  0.5158  0.6163  0.6163  0.5087  0.5087  0.4560  0.2257  0.0491  0.0038  0.0446
  0.0638  0.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.97706958
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.70937105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16205483
  PAW double counting   =     10801.71015378   -10826.58758177
  entropy T*S    EENTRO =        -0.01765682
  eigenvalues    EBANDS =     -1582.24645073
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64737137 eV

  energy without entropy =     -237.62971455  energy(sigma->0) =     -237.63854296


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9892
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.9442: real time     50.3035
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.5007: real time      4.5298
    MIXING:  cpu time      0.2971: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time     56.7279: real time     57.1282

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3038219E-01  (-0.4670210E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3976847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470001      0.000000     -0.695605 electrons x Angstroem
 Tr[quadrupol]     -1428.367462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186131 eV
 added-field ion interaction         16.722130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45227E+00    rms(broyden)= 0.45227E+00
  rms(prec ) = 0.58323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1206
  3.5574  2.2740  2.2740  2.5892  2.4968  1.8200  1.7122  1.7122  2.0819  2.0819
  1.9589  1.9589  1.8277  1.2924  1.1208  1.0268  1.0268  1.0935  1.0935  0.7513
  0.7513  1.2934  1.2934  1.1749  0.4559  0.9932  0.9932  0.2689  0.2689  0.7607
  0.7607  0.4330  0.4330  0.6254  0.6254  0.4227  0.4227  0.2293  0.0808  0.0662
  0.0662  0.0092  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.98053239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.46700870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16061767
  PAW double counting   =     10801.42420475   -10826.30186540
  entropy T*S    EENTRO =        -0.01763389
  eigenvalues    EBANDS =     -1581.52101119
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.67775356 eV

  energy without entropy =     -237.66011967  energy(sigma->0) =     -237.66893661


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.9697: real time      1.9803
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.2368: real time     50.6006
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4693: real time      4.5029
    MIXING:  cpu time      0.3096: real time      0.3115
    --------------------------------------------
      LOOP:  cpu time     56.9922: real time     57.4020

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1177715E-01  (-0.9549190E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3977781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467466      0.000000     -0.694406 electrons x Angstroem
 Tr[quadrupol]     -1428.564561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185489 eV
 added-field ion interaction         16.693296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45153E+00    rms(broyden)= 0.45153E+00
  rms(prec ) = 0.58237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1130
  3.8927  2.2520  2.2520  2.6377  2.5156  2.0913  2.0913  2.0012  2.0012  1.7460
  1.5965  1.5965  1.8270  1.3655  1.1404  1.0534  1.0534  1.0797  1.0797  1.2801
  1.2801  0.7608  0.7608  1.1178  1.0014  1.0014  0.4590  0.7849  0.7849  0.3353
  0.4881  0.4881  0.6224  0.6224  0.4349  0.4349  0.4762  0.1757  0.1094  0.1094
  0.0449  0.0449  0.0734  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95233980
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.58199758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16128461
  PAW double counting   =     10801.43462059   -10826.31237909
  entropy T*S    EENTRO =        -0.01765735
  eigenvalues    EBANDS =     -1581.36659819
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66597640 eV

  energy without entropy =     -237.64831905  energy(sigma->0) =     -237.65714773


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.9714: real time      1.9823
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.4672: real time     46.8290
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5302: real time      4.5763
    MIXING:  cpu time      0.2850: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     53.2598: real time     53.6804

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3829300E-02  (-0.3449013E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3978056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466829      0.000000     -0.694104 electrons x Angstroem
 Tr[quadrupol]     -1428.548140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185328 eV
 added-field ion interaction         16.686052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45152E+00    rms(broyden)= 0.45152E+00
  rms(prec ) = 0.58233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  3.6051  2.7677  2.5975  2.1709  2.1709  2.0919  2.0919  1.4279  1.4279  1.6072
  1.4756  0.9471  0.9471  1.4367  1.4367  0.7983  0.7983  1.0541  1.0541  1.0853
  1.0853  0.5637  0.5637  0.7060  0.7060  0.8043  0.8043  0.4060  0.4060  0.3635
  0.4235  0.4235  0.5702  0.4982  0.1387  0.1387  0.1278  0.0069  0.0137  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94525610
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.56071519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16142772
  PAW double counting   =     10801.44125439   -10826.31903220
  entropy T*S    EENTRO =        -0.01765864
  eigenvalues    EBANDS =     -1581.37709009
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66214710 eV

  energy without entropy =     -237.64448846  energy(sigma->0) =     -237.65331778


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.9709: real time      1.9839
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.4183: real time     44.7608
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4728: real time      4.5002
    MIXING:  cpu time      0.2774: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     51.1461: real time     51.5305

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8999109E-01  (-0.1403797E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4064271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452990      0.000000     -0.687556 electrons x Angstroem
 Tr[quadrupol]     -1428.040119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181848 eV
 added-field ion interaction         16.528626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41370E+00    rms(broyden)= 0.41370E+00
  rms(prec ) = 0.53639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0728
  3.6444  2.7692  2.2113  2.2113  2.5346  2.1476  2.1476  1.5288  1.5288  1.5452
  1.3988  1.3988  1.7457  1.7457  0.8970  0.8591  1.0277  1.0277  1.0739  1.0739
  0.7819  0.7819  0.7626  0.7626  0.8221  0.8221  0.4792  0.3560  0.3560  0.3308
  0.5893  0.5893  0.5279  0.5279  0.2832  0.2832  0.2597  0.0772  0.0369  0.0369
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79131069
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.93469454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15954266
  PAW double counting   =     10801.16504650   -10826.04171877
  entropy T*S    EENTRO =        -0.01948084
  eigenvalues    EBANDS =     -1581.75657251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57215601 eV

  energy without entropy =     -237.55267517  energy(sigma->0) =     -237.56241559


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.9675: real time      1.9778
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     52.3358: real time     52.7170
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5277: real time      4.5540
    MIXING:  cpu time      0.2867: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     59.1239: real time     59.5432

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2148946E-01  (-0.9809003E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4185872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448066      0.000000     -0.685226 electrons x Angstroem
 Tr[quadrupol]     -1427.921455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180617 eV
 added-field ion interaction         16.472610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36718E+00    rms(broyden)= 0.36718E+00
  rms(prec ) = 0.47419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0520
  3.8031  2.8028  2.5474  2.2258  2.0773  2.0773  1.9122  1.9122  1.7483  1.7483
  1.4001  1.4001  1.1849  1.1849  1.0459  1.0459  0.9149  0.9149  1.0157  1.0157
  1.0962  1.0962  0.7486  0.7486  0.4247  0.4247  0.7972  0.7972  0.7286  0.5611
  0.5611  0.3352  0.3352  0.5088  0.3820  0.1673  0.1673  0.0762  0.0762  0.1477
  0.0011  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73652542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.90153292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15990359
  PAW double counting   =     10801.13417677   -10826.01079205
  entropy T*S    EENTRO =        -0.01933145
  eigenvalues    EBANDS =     -1581.71402671
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55066655 eV

  energy without entropy =     -237.53133510  energy(sigma->0) =     -237.54100083


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.9692: real time      1.9796
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5399: real time     47.9102
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4685: real time      4.4938
    MIXING:  cpu time      0.2990: real time      0.3005
    --------------------------------------------
      LOOP:  cpu time     54.2826: real time     54.6900

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1155885E-01  (-0.7157286E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4123623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453576      0.000000     -0.687833 electrons x Angstroem
 Tr[quadrupol]     -1427.913712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181994 eV
 added-field ion interaction         16.535294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38678E+00    rms(broyden)= 0.38678E+00
  rms(prec ) = 0.50422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0747
  3.7437  2.7977  2.3126  2.4930  1.8315  1.8315  2.1540  2.1540  1.4970  1.4970
  1.5875  1.5875  0.9788  0.9788  0.9206  1.5865  0.7565  1.3784  1.3784  0.4857
  0.4857  1.0560  1.0560  0.7651  0.7651  0.8419  0.8419  0.8772  0.8772  0.2679
  0.5967  0.5967  0.6289  0.6289  0.5197  0.4577  0.4577  0.2016  0.2016  0.0840
  0.0275  0.0275  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79783220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.17728735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15608103
  PAW double counting   =     10800.73337841   -10825.60982528
  entropy T*S    EENTRO =        -0.01981119
  eigenvalues    EBANDS =     -1582.50700402
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56222540 eV

  energy without entropy =     -237.54241421  energy(sigma->0) =     -237.55231981


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.9688: real time      1.9795
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.6430: real time     42.9538
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4967: real time      4.5240
    MIXING:  cpu time      0.3054: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     49.4198: real time     49.7701

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.7976759E-02  (-0.2633455E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4090780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454658      0.000000     -0.688345 electrons x Angstroem
 Tr[quadrupol]     -1427.889303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182265 eV
 added-field ion interaction         16.547595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39871E+00    rms(broyden)= 0.39871E+00
  rms(prec ) = 0.52074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0924
  3.7463  2.9652  2.4179  2.4962  1.8823  1.8823  2.1584  2.1584  1.7493  1.7493
  1.4170  1.4170  1.8865  1.0803  1.0803  1.4915  1.3632  1.3632  0.9003  0.7676
  0.6321  0.8574  0.8574  0.6802  0.6802  0.3529  0.3529  0.9158  0.9158  0.8579
  0.8579  0.2421  0.7355  0.3355  0.3355  0.5702  0.5702  0.3931  0.3931  0.0274
  0.0808  0.0007  0.0356  0.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80986199
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.48219911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15687477
  PAW double counting   =     10800.82849786   -10825.70494502
  entropy T*S    EENTRO =        -0.01951066
  eigenvalues    EBANDS =     -1582.22319279
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57020216 eV

  energy without entropy =     -237.55069150  energy(sigma->0) =     -237.56044683


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.9693: real time      1.9796
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.9735: real time     42.3006
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4633: real time      4.4939
    MIXING:  cpu time      0.2800: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     48.6923: real time     49.0620

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.8746090E-02  (-0.1479322E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4136202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454042      0.000000     -0.688053 electrons x Angstroem
 Tr[quadrupol]     -1427.934830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182111 eV
 added-field ion interaction         16.540587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38006E+00    rms(broyden)= 0.38006E+00
  rms(prec ) = 0.49704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1043
  3.8497  2.4814  2.8475  2.3143  2.3143  2.2091  2.2091  2.1784  1.7880  1.5110
  1.5110  1.4938  1.4938  1.1918  1.1918  0.8098  0.8098  0.7481  0.8146  0.8146
  0.5809  0.5809  1.0802  0.4419  0.4419  0.8927  0.8927  0.6443  0.6443  0.7074
  0.7074  0.5104  0.5104  0.3070  0.3070  0.1867  0.0464  0.0816  0.0033  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80300852
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.17919559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15548387
  PAW double counting   =     10800.74009742   -10825.61649998
  entropy T*S    EENTRO =        -0.01976070
  eigenvalues    EBANDS =     -1582.50900041
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56145607 eV

  energy without entropy =     -237.54169537  energy(sigma->0) =     -237.55157572


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.9771: real time      1.9912
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.2644: real time     46.6665
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5108: real time      4.5375
    MIXING:  cpu time      0.2744: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     53.0328: real time     53.4771

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.7590473E-01  (-0.6248244E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4341190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443584      0.000000     -0.683105 electrons x Angstroem
 Tr[quadrupol]     -1426.503181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179501 eV
 added-field ion interaction         16.421628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30008E+00    rms(broyden)= 0.30008E+00
  rms(prec ) = 0.39207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1293
  3.8209  2.5061  2.8478  2.2558  2.2558  1.6333  1.6333  2.3318  2.3318  1.5081
  2.3467  2.0606  2.0606  1.0123  0.9274  0.8968  0.8968  1.0366  1.0366  0.5571
  0.5571  0.5927  0.5927  1.1338  1.0877  1.0877  0.7275  0.7275  0.7311  0.7311
  0.4503  0.3795  0.3795  0.3258  0.3010  0.3010  0.0600  0.0600  0.0570  0.0570
  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68665990
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.96098186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15802232
  PAW double counting   =     10800.09431057   -10824.96978453
  entropy T*S    EENTRO =        -0.01671334
  eigenvalues    EBANDS =     -1584.54147519
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48555134 eV

  energy without entropy =     -237.46883800  energy(sigma->0) =     -237.47719467


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9889
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6772: real time     49.0259
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4653: real time      4.4950
    MIXING:  cpu time      0.2870: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     55.4140: real time     55.8046

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.7966041E-02  (-0.7700037E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4345702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447406      0.000000     -0.684914 electrons x Angstroem
 Tr[quadrupol]     -1426.081410

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180453 eV
 added-field ion interaction         16.465108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29813E+00    rms(broyden)= 0.29813E+00
  rms(prec ) = 0.38985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1262
  3.8205  2.3654  2.8538  2.3473  2.3473  2.4288  2.3321  2.3321  2.0397  2.0397
  1.5338  1.5338  1.5417  1.0613  0.8927  0.8608  0.8608  0.6894  0.6894  1.0433
  1.0433  0.4931  0.4931  1.1309  1.0652  1.0652  0.5286  0.5286  0.7925  0.7925
  0.6748  0.6748  0.4393  0.4393  0.5148  0.2984  0.2984  0.0595  0.2289  0.0034
  0.0552  0.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72918827
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.01937141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15857793
  PAW double counting   =     10799.93131231   -10824.80657007
  entropy T*S    EENTRO =        -0.01663908
  eigenvalues    EBANDS =     -1585.51849405
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47758530 eV

  energy without entropy =     -237.46094622  energy(sigma->0) =     -237.46926576


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9857
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.0817: real time     44.4493
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4946: real time      4.5218
    MIXING:  cpu time      0.2947: real time      0.2962
    --------------------------------------------
      LOOP:  cpu time     50.8511: real time     51.2593

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3121922E-02  (-0.1965874E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4337064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.436103      0.000000     -0.679565 electrons x Angstroem
 Tr[quadrupol]     -1426.579065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177645 eV
 added-field ion interaction         16.336525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30322E+00    rms(broyden)= 0.30322E+00
  rms(prec ) = 0.39545E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1446
  3.7799  2.4910  2.8363  2.3560  2.3560  2.4125  2.4125  1.6828  1.6828  1.5573
  2.3696  2.0698  2.0698  1.1860  0.9520  0.9339  0.9339  0.6481  0.6481  0.4967
  0.4967  1.0688  1.0688  0.6678  0.6678  1.1898  1.0802  1.0802  0.7843  0.7843
  0.6454  0.6454  0.6902  0.6902  0.4669  0.3615  0.3615  0.0443  0.0003  0.0558
  0.0558  0.2175  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60341239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.61281656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15793113
  PAW double counting   =     10800.03071817   -10824.90614674
  entropy T*S    EENTRO =        -0.01673740
  eigenvalues    EBANDS =     -1583.80147900
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48070722 eV

  energy without entropy =     -237.46396982  energy(sigma->0) =     -237.47233852


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.9765: real time      1.9875
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.6238: real time     44.9461
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4791: real time      4.5041
    MIXING:  cpu time      0.3109: real time      0.3124
    --------------------------------------------
      LOOP:  cpu time     51.3969: real time     51.7569

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9642067E-03  (-0.6477606E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4341909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437882      0.000000     -0.680407 electrons x Angstroem
 Tr[quadrupol]     -1426.475199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178086 eV
 added-field ion interaction         16.356765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30062E+00    rms(broyden)= 0.30062E+00
  rms(prec ) = 0.39263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1469
  3.8015  2.4899  2.8587  2.5465  2.5465  2.3870  2.2188  2.2188  2.0601  2.0601
  1.5920  1.5188  1.5188  1.1005  1.1005  1.1452  1.1452  0.7945  0.7945  1.2193
  1.2193  1.0869  1.0869  0.5384  0.5384  0.8432  0.8432  0.6043  0.6043  0.8626
  0.8626  0.7212  0.7212  0.6265  0.6265  0.4541  0.3549  0.3549  0.0550  0.0043
  0.0538  0.0538  0.1336  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62321206
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.37408680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15812668
  PAW double counting   =     10800.01777295   -10824.89319135
  entropy T*S    EENTRO =        -0.01668625
  eigenvalues    EBANDS =     -1584.06122951
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48167143 eV

  energy without entropy =     -237.46498518  energy(sigma->0) =     -237.47332830


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.9747: real time      1.9856
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.5263: real time     40.8336
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4962: real time      4.5292
    MIXING:  cpu time      0.2837: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     47.2871: real time     47.6400

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1481677E-01  (-0.1290650E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4328478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442493      0.000000     -0.682589 electrons x Angstroem
 Tr[quadrupol]     -1426.415160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179230 eV
 added-field ion interaction         16.409218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30765E+00    rms(broyden)= 0.30765E+00
  rms(prec ) = 0.40023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1579
  3.4739  3.3901  3.3901  2.1936  2.6334  2.1803  2.1803  1.6222  1.6379  1.6379
  1.2380  1.2380  1.1695  1.1695  1.5851  1.5851  0.6622  1.2395  1.2395  1.0659
  1.0659  0.6355  0.6355  0.8772  0.8772  0.4309  0.4309  0.7474  0.7474  0.7205
  0.5672  0.5672  0.6120  0.3721  0.1164  0.1164  0.1302  0.0648  0.0648  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67452122
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.19343904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15843348
  PAW double counting   =     10800.04031640   -10824.91571461
  entropy T*S    EENTRO =        -0.01683079
  eigenvalues    EBANDS =     -1584.30818566
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49648820 eV

  energy without entropy =     -237.47965740  energy(sigma->0) =     -237.48807280


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.9733: real time      1.9868
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.7320: real time     48.0803
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4696: real time      4.4960
    MIXING:  cpu time      0.2772: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     54.4583: real time     54.8490

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1484397E-01  (-0.3801689E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4343124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441959      0.000000     -0.682336 electrons x Angstroem
 Tr[quadrupol]     -1427.049376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179097 eV
 added-field ion interaction         16.403136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29929E+00    rms(broyden)= 0.29929E+00
  rms(prec ) = 0.39120E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1745
  3.4411  3.3784  3.3784  1.9455  1.9455  2.6498  2.4889  2.4889  1.6639  1.6639
  1.2063  1.2063  1.0611  1.0414  1.0414  1.6045  1.6045  1.3385  1.3385  1.1380
  1.1380  0.9735  0.9735  0.4671  0.4671  0.7558  0.7558  0.7038  0.7038  0.7020
  0.6003  0.6003  0.3333  0.3333  0.3801  0.3283  0.1005  0.1157  0.0545  0.0367
  0.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.66857189
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.59735886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16577990
  PAW double counting   =     10800.53126225   -10825.40706171
  entropy T*S    EENTRO =        -0.01668903
  eigenvalues    EBANDS =     -1581.92024740
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51133216 eV

  energy without entropy =     -237.49464313  energy(sigma->0) =     -237.50298764


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.9690: real time      1.9797
    SETDIJ:  cpu time      0.0055: real time      0.0058
     EDDAV:  cpu time     49.7159: real time     50.3313
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4990: real time      4.5261
    MIXING:  cpu time      0.2860: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     56.4761: real time     57.1316

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2036881E-01  (-0.8765466E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4343405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438548      0.000000     -0.680722 electrons x Angstroem
 Tr[quadrupol]     -1427.691296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178251 eV
 added-field ion interaction         16.364335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29934E+00    rms(broyden)= 0.29934E+00
  rms(prec ) = 0.39106E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1815
  3.4693  3.3427  3.3427  2.0016  2.0016  2.5738  2.4815  2.4815  1.6307  1.6307
  1.2408  1.2408  1.1292  1.0924  1.0924  1.6078  1.6078  1.2800  1.2800  1.3574
  1.3574  0.5459  0.5459  0.8416  0.8416  0.9391  0.9391  0.8048  0.8048  0.6123
  0.6123  0.6840  0.5570  0.5570  0.2055  0.3789  0.0884  0.0884  0.1002  0.1002
  0.0045  0.1310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63061692
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.16798067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17228055
  PAW double counting   =     10801.01641763   -10825.89260028
  entropy T*S    EENTRO =        -0.01676312
  eigenvalues    EBANDS =     -1580.29734516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49096335 eV

  energy without entropy =     -237.47420022  energy(sigma->0) =     -237.48258179


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.9725: real time      1.9858
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.6121: real time     49.0163
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4612: real time      4.4945
    MIXING:  cpu time      0.2967: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time     55.3487: real time     55.8017

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1454653E-02  (-0.1744408E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4340821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438862      0.000000     -0.680870 electrons x Angstroem
 Tr[quadrupol]     -1427.676946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178329 eV
 added-field ion interaction         16.367913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30058E+00    rms(broyden)= 0.30058E+00
  rms(prec ) = 0.39240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1583
  3.5224  3.3623  3.3623  2.0555  2.0555  2.5507  2.5054  2.5054  1.5939  1.5939
  1.2651  1.2651  1.1268  1.6234  1.6234  1.0224  1.0224  1.4090  1.4090  1.2397
  1.2397  0.9423  0.9423  0.8214  0.8214  0.4005  0.4279  0.4279  0.7920  0.7920
  0.5929  0.5929  0.6675  0.5572  0.5572  0.1518  0.1518  0.3845  0.0129  0.0129
  0.1293  0.1293  0.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63411708
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.15102937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17245670
  PAW double counting   =     10801.01194245   -10825.88812636
  entropy T*S    EENTRO =        -0.01678319
  eigenvalues    EBANDS =     -1580.31940611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49241800 eV

  energy without entropy =     -237.47563481  energy(sigma->0) =     -237.48402641


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.9633: real time      1.9772
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.4143: real time     49.7861
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5068: real time      4.5352
    MIXING:  cpu time      0.3046: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     56.1952: real time     56.6107

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1688138E-01  (-0.1357680E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4316817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442850      0.000000     -0.682757 electrons x Angstroem
 Tr[quadrupol]     -1427.769129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179318 eV
 added-field ion interaction         16.413273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31290E+00    rms(broyden)= 0.31290E+00
  rms(prec ) = 0.40592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1761
  3.5009  3.4280  3.4280  2.6985  2.6985  1.8293  1.8293  1.5988  1.5988  2.2334
  1.3229  1.3229  1.1311  0.9233  1.3521  1.3521  1.7703  1.7703  1.5547  1.5547
  1.3517  1.3517  0.4155  0.4155  0.9685  0.9685  0.6999  0.6999  0.7451  0.7451
  0.4497  0.4497  0.5355  0.5355  0.6856  0.5768  0.4055  0.4055  0.1047  0.1047
  0.0156  0.0156  0.0966  0.1103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67848767
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.05448692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17218060
  PAW double counting   =     10800.98615516   -10825.86224855
  entropy T*S    EENTRO =        -0.01707792
  eigenvalues    EBANDS =     -1580.47672021
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50929939 eV

  energy without entropy =     -237.49222146  energy(sigma->0) =     -237.50076042


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.9682: real time      1.9788
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.3039: real time     42.6321
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4868: real time      4.5124
    MIXING:  cpu time      0.2864: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     49.0516: real time     49.4181

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1802342E-02  (-0.1001341E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4309263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442989      0.000000     -0.682823 electrons x Angstroem
 Tr[quadrupol]     -1427.727411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179353 eV
 added-field ion interaction         16.414860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31687E+00    rms(broyden)= 0.31687E+00
  rms(prec ) = 0.41031E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1525
  3.4949  3.4949  3.2012  2.2592  2.2592  2.3474  2.2104  1.9997  1.9997  1.3892
  1.3892  1.5805  1.5805  1.0900  1.0900  0.9696  1.2179  1.2179  1.2222  1.1526
  1.1526  1.0057  1.0057  0.7484  0.7484  0.4065  0.4065  0.2115  0.4143  0.4143
  0.1174  0.1174  0.0635  0.0072  0.0072  0.1187  0.2969  0.6125  0.5235  0.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68003997
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.08817646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17154073
  PAW double counting   =     10801.02445529   -10825.90066476
  entropy T*S    EENTRO =        -0.01716157
  eigenvalues    EBANDS =     -1580.44554574
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51110173 eV

  energy without entropy =     -237.49394016  energy(sigma->0) =     -237.50252095


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.9665: real time      1.9770
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.0134: real time     45.3473
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4901: real time      4.5165
    MIXING:  cpu time      0.2736: real time      0.2753
    --------------------------------------------
      LOOP:  cpu time     51.7497: real time     52.1222

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4334614E-01  (-0.1864807E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4292735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.424509      0.000000     -0.674078 electrons x Angstroem
 Tr[quadrupol]     -1427.575958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174789 eV
 added-field ion interaction         16.204635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32728E+00    rms(broyden)= 0.32728E+00
  rms(prec ) = 0.42121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1822
  3.3399  3.3737  3.3737  2.2320  2.2320  2.6813  1.7476  1.9840  1.9840  2.2499
  1.4200  1.9415  1.9415  1.0792  1.0792  0.9087  1.2353  1.2353  1.3300  1.1746
  1.1746  1.0153  1.0153  0.5826  0.5826  0.7710  0.7710  0.8467  0.6468  0.5372
  0.5372  0.3499  0.2778  0.2778  0.1342  0.1342  0.0667  0.0667  0.0103  0.0103
  0.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47437943
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.42059077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18019633
  PAW double counting   =     10800.89254792   -10825.76820466
  entropy T*S    EENTRO =        -0.01710926
  eigenvalues    EBANDS =     -1578.87338538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46775558 eV

  energy without entropy =     -237.45064632  energy(sigma->0) =     -237.45920095


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.9686: real time      1.9789
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     52.6544: real time     53.1284
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4610: real time      4.4965
    MIXING:  cpu time      0.2868: real time      0.2894
    --------------------------------------------
      LOOP:  cpu time     59.3771: real time     59.8994

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2215394E-01  (-0.4324684E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4314509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417237      0.000000     -0.670637 electrons x Angstroem
 Tr[quadrupol]     -1427.319985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173009 eV
 added-field ion interaction         16.121915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32067E+00    rms(broyden)= 0.32067E+00
  rms(prec ) = 0.41151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  3.4002  3.0928  3.0928  3.0827  3.0827  2.0686  2.0686  1.8714  1.6291  1.1261
  1.1261  2.1059  2.1059  1.9242  1.9242  1.3818  1.3818  1.3771  1.2657  1.2657
  0.5335  0.5335  0.9875  0.9566  0.9566  0.7298  0.7298  0.6190  0.6190  0.6656
  0.6656  0.3627  0.3627  0.5594  0.0944  0.0498  0.0498  0.0052  0.0215  0.1263
  0.3115  0.4163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39343870
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.58499193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18339045
  PAW double counting   =     10800.76353921   -10825.63907113
  entropy T*S    EENTRO =        -0.01768479
  eigenvalues    EBANDS =     -1578.60863296
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44560164 eV

  energy without entropy =     -237.42791685  energy(sigma->0) =     -237.43675925


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.9600: real time      1.9746
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.1174: real time     47.4636
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4687: real time      4.5054
    MIXING:  cpu time      0.2930: real time      0.2947
    --------------------------------------------
      LOOP:  cpu time     53.8455: real time     54.2448

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1312141E-01  (-0.6694454E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4336421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420292      0.000000     -0.672083 electrons x Angstroem
 Tr[quadrupol]     -1426.964608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173755 eV
 added-field ion interaction         16.156665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30573E+00    rms(broyden)= 0.30573E+00
  rms(prec ) = 0.39701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2123
  3.3902  2.2257  2.2257  3.2223  3.2223  2.9443  2.9443  1.6824  1.5501  1.2975
  1.2975  2.1151  2.1151  2.0393  1.3780  1.3780  1.8745  0.6132  0.5701  1.3768
  1.3064  1.3064  0.8857  0.8857  0.9949  0.9598  0.9598  0.5498  0.5498  0.6624
  0.6624  0.3095  0.3095  0.0896  0.0896  0.0006  0.0748  0.0748  0.0756  0.3153
  0.4719  0.5668  0.5639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42744276
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.80316438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19925110
  PAW double counting   =     10801.02001315   -10825.89589031
  entropy T*S    EENTRO =        -0.01658580
  eigenvalues    EBANDS =     -1577.45420038
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45872305 eV

  energy without entropy =     -237.44213726  energy(sigma->0) =     -237.45043015


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.9625: real time      1.9728
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.6637: real time     45.0138
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4661: real time      4.4910
    MIXING:  cpu time      0.3047: real time      0.3067
    --------------------------------------------
      LOOP:  cpu time     51.4031: real time     51.7906

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.7841725E-02  (-0.1071379E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4319553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418606      0.000000     -0.671285 electrons x Angstroem
 Tr[quadrupol]     -1427.297783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173343 eV
 added-field ion interaction         16.137481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31590E+00    rms(broyden)= 0.31590E+00
  rms(prec ) = 0.40773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2280
  3.4520  3.7079  3.7079  2.2570  2.2570  2.5740  2.5740  2.5750  1.6660  1.5375
  1.3348  1.3348  2.0912  2.0912  1.3419  1.3419  1.7558  0.6395  0.6395  1.2925
  1.2925  1.3472  1.0821  1.0821  0.8923  0.8923  0.8852  0.8852  0.7623  0.7623
  0.5195  0.5195  0.5918  0.5918  0.5069  0.2713  0.2713  0.2822  0.0847  0.0847
  0.1023  0.1023  0.0016  0.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40867098
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.59802966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19472122
  PAW double counting   =     10801.03981170   -10825.91560378
  entropy T*S    EENTRO =        -0.01702915
  eigenvalues    EBANDS =     -1577.62783343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45088133 eV

  energy without entropy =     -237.43385218  energy(sigma->0) =     -237.44236675


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.9620: real time      1.9723
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.4909: real time     47.8539
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4704: real time      4.5143
    MIXING:  cpu time      0.2833: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     54.2128: real time     54.6315

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2890959E-02  (-0.3546697E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4310223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416362      0.000000     -0.670223 electrons x Angstroem
 Tr[quadrupol]     -1427.683110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172795 eV
 added-field ion interaction         16.111960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32192E+00    rms(broyden)= 0.32192E+00
  rms(prec ) = 0.41381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2037
  3.5415  3.7804  3.7804  3.5044  2.7783  1.7473  1.6708  1.6708  2.0738  2.0738
  2.0329  1.4643  1.4643  1.0681  1.3500  1.3500  0.8832  0.8832  1.2119  0.8321
  0.8321  0.9452  0.9452  0.8404  0.8404  0.3297  0.3297  0.7569  0.6985  0.5497
  0.5497  0.3650  0.3650  0.3140  0.1441  0.0510  0.0510  0.0080  0.0218  0.0505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38369738
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.95069571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19330482
  PAW double counting   =     10801.19126690   -10826.06726565
  entropy T*S    EENTRO =        -0.01729872
  eigenvalues    EBANDS =     -1577.24541020
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44799037 eV

  energy without entropy =     -237.43069165  energy(sigma->0) =     -237.43934101


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.9673: real time      1.9780
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.8593: real time     46.2465
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4656: real time      4.4978
    MIXING:  cpu time      0.2798: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     52.5782: real time     53.0103

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1428827E-01  (-0.6843547E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4283516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421897      0.000000     -0.672842 electrons x Angstroem
 Tr[quadrupol]     -1428.304731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174148 eV
 added-field ion interaction         16.174918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33291E+00    rms(broyden)= 0.33291E+00
  rms(prec ) = 0.42736E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2083
  3.5448  3.7374  3.7374  3.5608  2.8301  1.8409  1.8409  1.5262  2.1427  2.1427
  1.4818  1.4818  2.0062  1.0525  1.0525  1.2617  1.2617  0.5877  0.5877  1.2345
  0.9114  0.9114  0.9520  0.9520  0.8399  0.8399  0.6893  0.6893  0.7398  0.7398
  0.2024  0.5426  0.2669  0.2669  0.3663  0.3663  0.2095  0.0076  0.0054  0.0312
  0.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44530286
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.57218774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18661492
  PAW double counting   =     10801.36545346   -10826.24152682
  entropy T*S    EENTRO =        -0.01720643
  eigenvalues    EBANDS =     -1577.69313970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46227864 eV

  energy without entropy =     -237.44507222  energy(sigma->0) =     -237.45367543


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.9708: real time      1.9838
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.5390: real time     49.9145
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5140: real time      4.5405
    MIXING:  cpu time      0.2851: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     56.3154: real time     56.7320

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5511506E-02  (-0.5974157E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4289231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421976      0.000000     -0.672880 electrons x Angstroem
 Tr[quadrupol]     -1428.854056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174167 eV
 added-field ion interaction         16.175821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32929E+00    rms(broyden)= 0.32929E+00
  rms(prec ) = 0.42330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2206
  3.7332  3.6777  3.6777  3.5820  1.9416  1.9416  2.6816  2.4299  2.4299  1.5044
  1.3285  1.3285  1.0550  1.8339  1.8339  0.8660  0.8660  1.6324  0.5429  1.2195
  0.9168  0.9168  0.9822  0.9371  0.9371  0.7603  0.7603  0.5268  0.5268  0.7241
  0.5490  0.5490  0.6017  0.2042  0.4108  0.2285  0.2285  0.2295  0.0455  0.0888
  0.0301  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44618631
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.19310569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18200894
  PAW double counting   =     10801.38472969   -10826.26085271
  entropy T*S    EENTRO =        -0.01739569
  eigenvalues    EBANDS =     -1578.06274881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45676714 eV

  energy without entropy =     -237.43937145  energy(sigma->0) =     -237.44806929


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.9627: real time      1.9837
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.5784: real time     47.2141
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4744: real time      4.5011
    MIXING:  cpu time      0.2961: real time      0.2976
    --------------------------------------------
      LOOP:  cpu time     53.3178: real time     54.0028

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.4511347E-01  (-0.7105756E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4544576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410490      0.000000     -0.667445 electrons x Angstroem
 Tr[quadrupol]     -1429.614170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171365 eV
 added-field ion interaction         16.045160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23093E+00    rms(broyden)= 0.23093E+00
  rms(prec ) = 0.29309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2254
  3.7596  3.7259  3.7259  3.5445  2.0947  2.8917  1.6709  1.6709  2.2959  2.2959
  1.9611  1.9611  1.3355  1.3355  0.9944  0.9944  0.7448  0.7448  1.2299  1.2299
  1.1654  1.1654  0.9387  0.9387  0.5170  0.5170  0.2244  0.9585  0.8212  0.8212
  0.0548  0.1742  0.1742  0.0021  0.0344  0.1163  0.4000  0.4000  0.6886  0.6886
  0.5569  0.5569  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31832752
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.31376262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18097905
  PAW double counting   =     10801.28071606   -10826.15690688
  entropy T*S    EENTRO =        -0.01550750
  eigenvalues    EBANDS =     -1577.76991010
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41165366 eV

  energy without entropy =     -237.39614616  energy(sigma->0) =     -237.40389991


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.9738: real time      1.9847
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.0819: real time     47.4762
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4920: real time      4.5205
    MIXING:  cpu time      0.3054: real time      0.3072
    --------------------------------------------
      LOOP:  cpu time     53.8593: real time     54.2949

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1057092E+00  (-0.2782874E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4247112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440527      0.000000     -0.681658 electrons x Angstroem
 Tr[quadrupol]     -1430.330800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178742 eV
 added-field ion interaction         16.386856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35052E+00    rms(broyden)= 0.35052E+00
  rms(prec ) = 0.44741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
  3.7688  3.7382  3.7382  3.5440  1.9702  1.9702  2.8865  1.6178  1.6178  1.4548
  2.2744  2.2744  1.9584  1.9584  0.9959  0.9959  0.9264  0.9264  0.5194  0.5194
  1.2519  1.2519  1.1303  1.1303  0.8748  0.8748  0.9553  0.9553  0.8862  0.8862
  0.2370  0.6839  0.6839  0.5743  0.5743  0.3549  0.3549  0.2306  0.2306  0.2634
  0.0854  0.0068  0.0024  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65264690
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.95658331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17690952
  PAW double counting   =     10800.85781248   -10825.73356434
  entropy T*S    EENTRO =        -0.01685099
  eigenvalues    EBANDS =     -1578.56214389
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51736282 eV

  energy without entropy =     -237.50051183  energy(sigma->0) =     -237.50893732


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.9737: real time      1.9853
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.5712: real time     49.9346
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4742: real time      4.4995
    MIXING:  cpu time      0.2874: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     56.3127: real time     56.7144

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1241929E-01  (-0.3772197E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4238741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443435      0.000000     -0.683034 electrons x Angstroem
 Tr[quadrupol]     -1430.560724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179464 eV
 added-field ion interaction         16.419935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35411E+00    rms(broyden)= 0.35411E+00
  rms(prec ) = 0.45171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1681
  3.4618  3.8274  3.8274  3.5141  2.1386  2.5570  1.8122  2.0995  2.0995  1.5366
  1.5366  1.1699  1.1699  0.7815  0.7815  1.2046  1.2046  1.2178  1.2178  0.6581
  0.6581  0.5299  0.8630  0.8630  0.7795  0.7795  0.6267  0.6267  0.7399  0.5777
  0.1735  0.3001  0.3001  0.3299  0.3299  0.2190  0.0697  0.0697  0.0675  0.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68500332
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.88571468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17725223
  PAW double counting   =     10800.73933985   -10825.61508052
  entropy T*S    EENTRO =        -0.01688048
  eigenvalues    EBANDS =     -1578.67811263
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52978210 eV

  energy without entropy =     -237.51290163  energy(sigma->0) =     -237.52134187


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9891
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.6624: real time     45.0396
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4694: real time      4.5096
    MIXING:  cpu time      0.2746: real time      0.2761
    --------------------------------------------
      LOOP:  cpu time     51.3916: real time     51.8208

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2227612E-01  (-0.1487890E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4157517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446064      0.000000     -0.684278 electrons x Angstroem
 Tr[quadrupol]     -1427.868538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180118 eV
 added-field ion interaction         16.449831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38488E+00    rms(broyden)= 0.38488E+00
  rms(prec ) = 0.49184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2035
  3.3801  3.9313  3.9313  3.5043  2.3982  2.3982  1.5045  2.4944  2.2418  2.2418
  1.3297  1.3297  1.6743  1.6743  0.7012  0.7012  1.2201  1.2201  1.1666  1.1666
  0.8648  0.8648  0.2770  0.3621  0.3621  0.8986  0.7623  0.7623  0.1611  0.5111
  0.5111  0.7225  0.5576  0.5576  0.2473  0.2473  0.0009  0.0246  0.0699  0.2101
  0.1607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71424611
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.58150212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17919644
  PAW double counting   =     10801.06555782   -10825.94124711
  entropy T*S    EENTRO =        -0.01844127
  eigenvalues    EBANDS =     -1580.03427888
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55205823 eV

  energy without entropy =     -237.53361696  energy(sigma->0) =     -237.54283759


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9896
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.2828: real time     52.6666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4697: real time      4.5001
    MIXING:  cpu time      0.2837: real time      0.2934
    --------------------------------------------
      LOOP:  cpu time     59.0205: real time     59.4563

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2300664E-01  (-0.1101806E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4227461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439612      0.000000     -0.681225 electrons x Angstroem
 Tr[quadrupol]     -1427.433142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178514 eV
 added-field ion interaction         16.376437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35836E+00    rms(broyden)= 0.35836E+00
  rms(prec ) = 0.45643E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2049
  3.6275  4.0399  4.0399  3.5018  2.2410  2.2410  2.4354  1.4120  2.1318  2.1318
  1.3504  1.3504  1.7010  1.7010  0.8585  0.8585  1.3957  1.3957  0.6629  1.0959
  1.0959  0.4131  0.4131  0.8441  0.8441  0.9770  0.2183  0.7578  0.7578  0.5288
  0.5288  0.6249  0.5703  0.5703  0.4704  0.2587  0.2587  0.1673  0.0824  0.0346
  0.0037  0.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64245499
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.53090514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18012683
  PAW double counting   =     10801.12427086   -10825.99978023
  entropy T*S    EENTRO =        -0.01659627
  eigenvalues    EBANDS =     -1579.99303343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52905158 eV

  energy without entropy =     -237.51245531  energy(sigma->0) =     -237.52075345


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.9793: real time      1.9910
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.4563: real time     46.8182
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4736: real time      4.5094
    MIXING:  cpu time      0.2936: real time      0.2950
    --------------------------------------------
      LOOP:  cpu time     53.2090: real time     53.6199

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.3209712E-02  (-0.3607717E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4228406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438917      0.000000     -0.680896 electrons x Angstroem
 Tr[quadrupol]     -1427.416431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178342 eV
 added-field ion interaction         16.368540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35802E+00    rms(broyden)= 0.35802E+00
  rms(prec ) = 0.45596E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2079
  3.9033  4.0288  4.0288  3.5109  2.3634  2.3634  2.4111  2.1977  2.1977  1.0791
  1.0791  1.2810  1.2810  0.9271  0.9271  1.4871  1.4871  1.3219  1.3219  1.3317
  1.3317  0.4415  0.4415  0.8461  0.8461  0.9675  0.8477  0.8477  0.2632  0.5427
  0.5427  0.7263  0.5961  0.5961  0.4803  0.2185  0.2185  0.3206  0.1777  0.0981
  0.0495  0.0038  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63473055
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.47628451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18023678
  PAW double counting   =     10801.15201209   -10826.02754044
  entropy T*S    EENTRO =        -0.01654627
  eigenvalues    EBANDS =     -1580.03686088
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52584187 eV

  energy without entropy =     -237.50929561  energy(sigma->0) =     -237.51756874


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.9762: real time      1.9880
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.2001: real time     46.5788
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4755: real time      4.5004
    MIXING:  cpu time      0.3092: real time      0.3109
    --------------------------------------------
      LOOP:  cpu time     52.9670: real time     53.3842

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1024447E-01  (-0.7141974E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4222623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440422      0.000000     -0.681609 electrons x Angstroem
 Tr[quadrupol]     -1427.472133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178716 eV
 added-field ion interaction         16.385661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36040E+00    rms(broyden)= 0.36040E+00
  rms(prec ) = 0.45900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2080
  3.9679  3.9517  3.9517  3.5296  2.4433  2.4433  2.4293  2.2012  2.2012  1.1896
  1.7271  1.7271  1.2828  1.2828  1.0312  1.0312  0.8417  1.3803  1.3803  1.2067
  1.2067  0.8738  0.8738  0.9068  0.9068  0.6951  0.6951  0.3857  0.3857  0.8815
  0.2091  0.7300  0.5719  0.5719  0.4112  0.4112  0.4761  0.2015  0.2015  0.0716
  0.1649  0.0009  0.0718  0.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65147789
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.63712203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18063331
  PAW double counting   =     10801.15254687   -10826.02812355
  entropy T*S    EENTRO =        -0.01680535
  eigenvalues    EBANDS =     -1579.90310429
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53608635 eV

  energy without entropy =     -237.51928099  energy(sigma->0) =     -237.52768367


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.9840: real time      1.9948
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.1094: real time     44.4274
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4840: real time      4.5110
    MIXING:  cpu time      0.2842: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     50.8676: real time     51.2251

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5228529E-02  (-0.1047666E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4216333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440757      0.000000     -0.681767 electrons x Angstroem
 Tr[quadrupol]     -1427.514350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178799 eV
 added-field ion interaction         16.389470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36308E+00    rms(broyden)= 0.36308E+00
  rms(prec ) = 0.46244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2428
  3.8113  3.4863  3.4863  2.2829  2.2829  3.0964  3.0964  1.4858  1.3246  1.3246
  2.0076  1.8382  1.6455  1.6455  1.3834  1.3834  1.5560  1.2110  1.2110  0.9781
  0.9781  1.0635  0.9226  0.9226  0.4545  0.7033  0.7033  0.6872  0.5949  0.3536
  0.3536  0.4268  0.1971  0.1971  0.2788  0.0133  0.0003  0.0925  0.1157  0.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65520442
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.84700848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18181184
  PAW double counting   =     10801.18504166   -10826.06066820
  entropy T*S    EENTRO =        -0.01707588
  eigenvalues    EBANDS =     -1579.70303103
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54131487 eV

  energy without entropy =     -237.52423899  energy(sigma->0) =     -237.53277693


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9860
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.3035: real time     45.6471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4836: real time      4.5115
    MIXING:  cpu time      0.2777: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     52.0447: real time     52.4297

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7319061E-01  (-0.1337688E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3968402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454430      0.000000     -0.688237 electrons x Angstroem
 Tr[quadrupol]     -1427.046270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182208 eV
 added-field ion interaction         16.545007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45669E+00    rms(broyden)= 0.45669E+00
  rms(prec ) = 0.58774E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2451
  3.8753  4.0379  3.2143  3.2143  3.3218  2.0065  2.0065  2.4896  1.2936  1.3299
  1.3299  1.9852  1.5601  1.5601  1.6403  1.6403  1.4115  1.4115  1.0162  1.0162
  0.9373  0.9373  1.0229  1.0229  0.4095  0.7269  0.7269  0.7066  0.6542  0.3875
  0.3875  0.3922  0.3922  0.1899  0.1899  0.2653  0.0119  0.0003  0.1301  0.1301
  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80733117
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.36803547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16913276
  PAW double counting   =     10801.21638457   -10826.09156164
  entropy T*S    EENTRO =        -0.01775614
  eigenvalues    EBANDS =     -1580.39441153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61450548 eV

  energy without entropy =     -237.59674935  energy(sigma->0) =     -237.60562742


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9866
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.9173: real time     49.2916
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4798: real time      4.5075
    MIXING:  cpu time      0.2850: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     55.6635: real time     56.0781

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1957202E-03  (-0.2376564E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3968600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454113      0.000000     -0.688087 electrons x Angstroem
 Tr[quadrupol]     -1427.261039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182129 eV
 added-field ion interaction         16.541404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45650E+00    rms(broyden)= 0.45650E+00
  rms(prec ) = 0.58754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2213
  3.8217  3.9920  3.3148  3.3148  3.2406  2.2712  1.8813  2.4618  1.1878  1.3153
  1.3153  1.9857  1.5569  1.5569  1.6525  1.6525  1.3763  1.3763  0.9427  0.9427
  0.9075  0.9075  1.0206  1.0206  0.3352  0.7355  0.7355  0.4598  0.4598  0.7004
  0.6372  0.5436  0.3281  0.3281  0.3505  0.2833  0.1199  0.1199  0.0582  0.0693
  0.0038  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80380734
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.59629178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16883940
  PAW double counting   =     10801.21329427   -10826.08846766
  entropy T*S    EENTRO =        -0.01774924
  eigenvalues    EBANDS =     -1580.16254433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61470120 eV

  energy without entropy =     -237.59695196  energy(sigma->0) =     -237.60582658


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.9721: real time      1.9823
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1270: real time     47.4714
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4769: real time      4.5025
    MIXING:  cpu time      0.2934: real time      0.2948
    --------------------------------------------
      LOOP:  cpu time     53.8754: real time     54.2570

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.5341097E-01  (-0.3488982E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4127400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445557      0.000000     -0.684038 electrons x Angstroem
 Tr[quadrupol]     -1428.075554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179992 eV
 added-field ion interaction         16.444072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39746E+00    rms(broyden)= 0.39746E+00
  rms(prec ) = 0.50823E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2430
  3.8695  3.9353  3.3609  3.3609  3.3003  2.3358  2.0323  2.4662  1.2093  1.3890
  1.3890  2.0876  1.7542  1.7542  1.4427  1.4427  1.6874  1.0788  1.0788  1.4641
  0.9251  0.9251  1.0123  1.0123  0.3710  0.8407  0.8407  0.7436  0.7436  0.7018
  0.5212  0.5212  0.3163  0.3163  0.3737  0.2641  0.1715  0.1715  0.0816  0.0816
  0.0348  0.0042  0.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70861230
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.18882410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17079028
  PAW double counting   =     10800.95589086   -10825.83117156
  entropy T*S    EENTRO =        -0.01877111
  eigenvalues    EBANDS =     -1579.42222770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56129023 eV

  energy without entropy =     -237.54251913  energy(sigma->0) =     -237.55190468


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.9694: real time      1.9817
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5569: real time     47.9304
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4944: real time      4.5265
    MIXING:  cpu time      0.3032: real time      0.3054
    --------------------------------------------
      LOOP:  cpu time     54.3299: real time     54.7500

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2399794E-01  (-0.2759861E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3999241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451946      0.000000     -0.687062 electrons x Angstroem
 Tr[quadrupol]     -1428.619683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181586 eV
 added-field ion interaction         16.516749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44691E+00    rms(broyden)= 0.44691E+00
  rms(prec ) = 0.57421E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2456
  3.2191  3.9258  2.6080  3.2401  3.2401  3.3006  2.0317  2.6007  1.1905  1.3252
  1.3252  1.4044  1.4044  1.9900  1.9900  1.7838  1.7838  1.2698  1.2698  1.5209
  1.4768  0.9539  0.9539  0.4640  0.9134  0.9134  0.7751  0.7751  0.3687  0.3687
  0.6858  0.6858  0.6311  0.5510  0.5510  0.1668  0.3677  0.2125  0.2125  0.1635
  0.0872  0.0872  0.0021  0.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77969495
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.79137714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16367674
  PAW double counting   =     10800.47411455   -10825.34938862
  entropy T*S    EENTRO =        -0.01844968
  eigenvalues    EBANDS =     -1579.90796978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58528818 eV

  energy without entropy =     -237.56683850  energy(sigma->0) =     -237.57606334


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.9676: real time      1.9806
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.8462: real time     46.2089
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4715: real time      4.4974
    MIXING:  cpu time      0.2874: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     52.5786: real time     52.9818

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1696446E-02  (-0.2189747E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4006473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450800      0.000000     -0.686519 electrons x Angstroem
 Tr[quadrupol]     -1428.207199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181300 eV
 added-field ion interaction         16.503714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44411E+00    rms(broyden)= 0.44411E+00
  rms(prec ) = 0.57039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2039
  2.9265  3.8399  3.8399  2.1039  3.1699  2.8612  2.4590  2.4590  2.1263  1.5995
  1.5995  1.2106  1.2106  0.7866  1.2350  1.2350  1.3227  1.3227  0.4561  0.9010
  0.9010  1.2242  0.4059  0.4059  0.7405  0.7405  0.9409  0.2908  0.2908  0.0866
  0.0866  0.0001  0.0477  0.1260  0.1260  0.8277  0.6628  0.6628  0.4958  0.4268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76694651
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.82656420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16641173
  PAW double counting   =     10800.64296910   -10825.51817931
  entropy T*S    EENTRO =        -0.01858567
  eigenvalues    EBANDS =     -1579.86100070
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58359173 eV

  energy without entropy =     -237.56500606  energy(sigma->0) =     -237.57429890


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.9699: real time      1.9827
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.9627: real time     45.3138
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5073: real time      4.5371
    MIXING:  cpu time      0.2741: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     51.7199: real time     52.1176

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4047854E-01  (-0.7315000E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3963885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450524      0.000000     -0.686389 electrons x Angstroem
 Tr[quadrupol]     -1428.331367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181231 eV
 added-field ion interaction         16.500574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46213E+00    rms(broyden)= 0.46213E+00
  rms(prec ) = 0.59326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2071
  3.8500  3.8500  2.8888  2.0787  3.1061  2.5423  2.5423  2.3796  2.3796  1.6740
  1.6740  1.2432  1.2432  0.8855  1.5206  1.5206  1.2509  1.2509  0.6055  0.6055
  1.0602  1.0602  1.1971  0.9237  0.9237  0.3244  0.3244  0.8007  0.6121  0.6121
  0.5214  0.5214  0.2905  0.2905  0.1794  0.1794  0.0594  0.0594  0.0005  0.0480
  0.4125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76387527
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.79801661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17347592
  PAW double counting   =     10801.06329892   -10825.93869219
  entropy T*S    EENTRO =        -0.01821403
  eigenvalues    EBANDS =     -1578.93420836
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62407027 eV

  energy without entropy =     -237.60585624  energy(sigma->0) =     -237.61496325


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.9707: real time      1.9815
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.2249: real time     49.5837
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4666: real time      4.4932
    MIXING:  cpu time      0.2876: real time      0.2895
    --------------------------------------------
      LOOP:  cpu time     55.9560: real time     56.3540

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1516956E-02  (-0.2401691E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3966474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450363      0.000000     -0.686312 electrons x Angstroem
 Tr[quadrupol]     -1428.287368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181191 eV
 added-field ion interaction         16.498736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46095E+00    rms(broyden)= 0.46095E+00
  rms(prec ) = 0.59196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1998
  3.1679  3.8047  3.8047  2.9426  2.4853  2.4853  2.4937  2.4937  1.3384  1.3384
  1.7829  1.7829  1.2999  1.2999  1.5487  1.5487  0.8896  0.8896  0.6087  0.6087
  1.1158  1.1158  1.2251  0.3877  0.3877  0.7694  0.7694  0.9428  0.9428  0.7769
  0.7769  0.5241  0.5241  0.3504  0.3504  0.3059  0.1916  0.1916  0.0415  0.0415
  0.0003  0.0476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76207830
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.75501779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17276652
  PAW double counting   =     10801.01102418   -10825.88635791
  entropy T*S    EENTRO =        -0.01812035
  eigenvalues    EBANDS =     -1578.97333707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62255331 eV

  energy without entropy =     -237.60443296  energy(sigma->0) =     -237.61349314


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.9783: real time      1.9890
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.7024: real time     45.0312
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4910: real time      4.5239
    MIXING:  cpu time      0.2926: real time      0.2948
    --------------------------------------------
      LOOP:  cpu time     51.4706: real time     51.8453

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1473587E-01  (-0.1575627E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3926506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449500      0.000000     -0.685904 electrons x Angstroem
 Tr[quadrupol]     -1427.601399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180975 eV
 added-field ion interaction         16.488920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48865E+00    rms(broyden)= 0.48865E+00
  rms(prec ) = 0.62214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1857
  3.1675  3.8286  3.8286  2.9183  2.7065  2.5871  2.5871  1.3986  1.3986  1.6580
  1.6580  2.0751  1.3562  1.3562  1.6234  1.6234  1.0195  1.0195  0.6215  0.6215
  1.1260  1.1260  1.3023  0.3877  0.3877  0.7226  0.7226  0.9573  0.9573  0.7560
  0.7560  0.5907  0.5907  0.2896  0.2896  0.3261  0.2696  0.1364  0.1364  0.0515
  0.0258  0.0258  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75247741
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.12236391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18136306
  PAW double counting   =     10801.43557490   -10826.31093613
  entropy T*S    EENTRO =        -0.01961411
  eigenvalues    EBANDS =     -1578.61820120
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63728918 eV

  energy without entropy =     -237.61767507  energy(sigma->0) =     -237.62748213


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.9701: real time      1.9817
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.2199: real time     52.6372
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4802: real time      4.5064
    MIXING:  cpu time      0.3085: real time      0.3103
    --------------------------------------------
      LOOP:  cpu time     58.9848: real time     59.4416

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.4890404E-02  (-0.6369415E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3930120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450438      0.000000     -0.686348 electrons x Angstroem
 Tr[quadrupol]     -1427.526630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181210 eV
 added-field ion interaction         16.499598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48662E+00    rms(broyden)= 0.48662E+00
  rms(prec ) = 0.61989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1891
  3.2337  3.7156  3.7156  2.9141  2.8748  2.8748  1.4568  1.4568  2.2829  2.2829
  1.6056  1.6056  1.5745  1.5745  1.7440  1.4951  1.4951  0.7939  0.8889  0.8889
  1.1810  1.1810  0.5981  0.9264  0.9264  0.7625  0.7625  0.3269  0.3269  0.7427
  0.7427  0.5309  0.5309  0.3971  0.3971  0.1929  0.1929  0.3189  0.3189  0.3428
  0.0556  0.0876  0.0045  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76292111
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.11287259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18187638
  PAW double counting   =     10801.45398660   -10826.32938652
  entropy T*S    EENTRO =        -0.01953748
  eigenvalues    EBANDS =     -1578.64357788
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64217959 eV

  energy without entropy =     -237.62264210  energy(sigma->0) =     -237.63241085


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      2.2000: real time      2.2145
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.4877: real time     40.7929
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5116: real time      4.5379
    MIXING:  cpu time      0.2858: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     47.4912: real time     47.8394

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1697668E-02  (-0.7637332E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3928917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450903      0.000000     -0.686568 electrons x Angstroem
 Tr[quadrupol]     -1427.535887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181326 eV
 added-field ion interaction         16.504882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48738E+00    rms(broyden)= 0.48738E+00
  rms(prec ) = 0.62073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1543
  3.8490  2.5780  3.0926  3.0926  2.6654  2.3027  2.3027  1.5001  1.2302  1.2302
  1.1257  1.1257  1.8314  1.8314  2.0153  1.5693  0.4113  1.2009  1.2009  0.9995
  0.9995  0.8769  0.8769  0.5910  0.5910  0.7412  0.7412  0.7194  0.7194  0.1903
  0.1903  0.3589  0.3234  0.3234  0.3173  0.3173  0.0039  0.0047  0.0577  0.0741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76808885
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.11529491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18210798
  PAW double counting   =     10801.47427115   -10826.34969699
  entropy T*S    EENTRO =        -0.01956402
  eigenvalues    EBANDS =     -1578.64820012
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64387726 eV

  energy without entropy =     -237.62431324  energy(sigma->0) =     -237.63409525


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.9663: real time      1.9770
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.7062: real time     48.0707
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4812: real time      4.5084
    MIXING:  cpu time      0.2783: real time      0.2797
    --------------------------------------------
      LOOP:  cpu time     54.4380: real time     54.8418

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3045836E-02  (-0.2028621E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3862302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447364      0.000000     -0.684893 electrons x Angstroem
 Tr[quadrupol]     -1427.558923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180442 eV
 added-field ion interaction         16.464624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53368E+00    rms(broyden)= 0.53368E+00
  rms(prec ) = 0.67176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1403
  4.0692  2.5298  3.0928  3.0928  2.6986  1.7825  1.7825  2.1352  2.1352  1.2729
  1.7432  1.7432  1.5465  1.5465  0.9091  0.9091  1.2982  1.2982  0.7910  0.7910
  0.4210  1.0357  0.9630  0.9630  0.7308  0.7308  0.7273  0.6728  0.6728  0.1618
  0.1618  0.5386  0.3957  0.3957  0.2977  0.2977  0.2674  0.0060  0.0005  0.0590
  0.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72871483
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.17254646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18191019
  PAW double counting   =     10801.36584727   -10826.24106129
  entropy T*S    EENTRO =        -0.02034876
  eigenvalues    EBANDS =     -1578.54775800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64083142 eV

  energy without entropy =     -237.62048266  energy(sigma->0) =     -237.63065704


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.9685: real time      1.9799
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.2883: real time     48.6843
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.5149: real time      4.5470
    MIXING:  cpu time      0.2827: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     55.0613: real time     55.5022

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9034410E-03  (-0.3236765E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3879211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448242      0.000000     -0.685309 electrons x Angstroem
 Tr[quadrupol]     -1427.818474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180661 eV
 added-field ion interaction         16.474612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52140E+00    rms(broyden)= 0.52140E+00
  rms(prec ) = 0.65818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1440
  4.0606  2.5216  2.9327  2.9327  2.7117  1.6936  1.6307  1.6307  2.2192  2.2192
  1.9403  1.9403  1.6911  1.6911  0.8368  0.8368  1.4239  1.3206  1.3206  0.7552
  0.7552  0.9593  0.9593  0.7703  0.7703  0.7427  0.7427  0.7371  0.2412  0.2545
  0.2545  0.5145  0.5145  0.3384  0.3148  0.3148  0.2163  0.2163  0.0045  0.0102
  0.0527  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73848360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.96768587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17925226
  PAW double counting   =     10801.28311958   -10826.15844562
  entropy T*S    EENTRO =        -0.02029231
  eigenvalues    EBANDS =     -1578.75877042
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63992798 eV

  energy without entropy =     -237.61963567  energy(sigma->0) =     -237.62978182


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.9671: real time      1.9776
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.3074: real time     45.6456
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4829: real time      4.5091
    MIXING:  cpu time      0.2982: real time      0.2997
    --------------------------------------------
      LOOP:  cpu time     52.0617: real time     52.4380

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1303261E-01  (-0.3786957E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3858812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450678      0.000000     -0.686462 electrons x Angstroem
 Tr[quadrupol]     -1428.134944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181269 eV
 added-field ion interaction         16.502323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53530E+00    rms(broyden)= 0.53530E+00
  rms(prec ) = 0.67371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1465
  4.0433  2.1862  2.9382  2.9382  1.9426  2.8560  1.3266  1.3266  1.4407  1.4407
  2.0835  2.0835  1.9375  1.9375  1.5696  1.5696  1.1529  1.1529  0.5360  0.5360
  1.2843  1.2843  1.0331  1.0331  0.7283  0.7283  0.8374  0.8105  0.7732  0.7732
  0.3901  0.3901  0.4606  0.4606  0.3953  0.3012  0.3012  0.1158  0.1158  0.0560
  0.0124  0.0124  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76558614
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.95181616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17834177
  PAW double counting   =     10801.33673173   -10826.21222198
  entropy T*S    EENTRO =        -0.02041775
  eigenvalues    EBANDS =     -1578.81357513
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65296059 eV

  energy without entropy =     -237.63254284  energy(sigma->0) =     -237.64275172


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.9703: real time      1.9809
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.5900: real time     42.9186
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4997: real time      4.5262
    MIXING:  cpu time      0.3085: real time      0.3100
    --------------------------------------------
      LOOP:  cpu time     49.3746: real time     49.7418

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3318502E-01  (-0.3822322E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3856549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456955      0.000000     -0.689432 electrons x Angstroem
 Tr[quadrupol]     -1428.403991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182841 eV
 added-field ion interaction         16.573724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53611E+00    rms(broyden)= 0.53611E+00
  rms(prec ) = 0.67466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1546
  4.0368  2.2191  2.2191  2.9810  2.9810  2.8519  1.5466  1.3680  1.3680  1.9765
  1.9765  1.7047  1.7047  1.8099  1.8099  0.8260  0.8260  1.1684  1.1684  1.3020
  1.3020  1.3233  1.3233  0.3987  0.6907  0.6907  0.9963  0.8336  0.7329  0.7329
  0.7308  0.4419  0.4818  0.4818  0.4291  0.4291  0.2868  0.2868  0.1122  0.1122
  0.0643  0.0643  0.0107  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83541545
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.85621858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17698840
  PAW double counting   =     10801.38894930   -10826.26459252
  entropy T*S    EENTRO =        -0.02044077
  eigenvalues    EBANDS =     -1579.01065770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.68614561 eV

  energy without entropy =     -237.66570484  energy(sigma->0) =     -237.67592522


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.9674: real time      1.9779
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.6131: real time     49.0324
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4746: real time      4.5042
    MIXING:  cpu time      0.2877: real time      0.2891
    --------------------------------------------
      LOOP:  cpu time     55.3491: real time     55.8099

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3057410E-01  (-0.7507329E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3859032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460435      0.000000     -0.691079 electrons x Angstroem
 Tr[quadrupol]     -1428.565419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183716 eV
 added-field ion interaction         16.613321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53292E+00    rms(broyden)= 0.53292E+00
  rms(prec ) = 0.67118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1785
  3.1818  3.1818  2.8948  2.8948  2.1571  1.9864  1.7889  1.7889  2.1848  2.1848
  2.2006  1.5381  1.5381  1.7102  1.7102  1.0028  1.0028  1.2176  1.2176  1.1287
  1.1287  1.0241  0.6217  0.6217  0.7565  0.6467  0.6467  0.3242  0.3242  0.2229
  0.2229  0.5149  0.5149  0.3865  0.2197  0.2197  0.1431  0.0002  0.0452  0.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87413780
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.90070832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17404997
  PAW double counting   =     10801.38858884   -10826.26410152
  entropy T*S    EENTRO =        -0.02045357
  eigenvalues    EBANDS =     -1579.03264371
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.71671971 eV

  energy without entropy =     -237.69626614  energy(sigma->0) =     -237.70649292


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.9567: real time      1.9671
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     44.9960: real time     45.3450
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5016: real time      4.5378
    MIXING:  cpu time      0.2744: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time     51.7350: real time     52.1330

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6433693E-01  (-0.3009207E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3760012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464549      0.000000     -0.693025 electrons x Angstroem
 Tr[quadrupol]     -1427.684974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184753 eV
 added-field ion interaction         16.660115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60664E+00    rms(broyden)= 0.60664E+00
  rms(prec ) = 0.75379E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1742
  3.4968  3.1547  2.9160  2.9160  2.1317  2.1317  1.8066  1.8066  2.1791  2.1791
  1.8822  1.8822  1.9487  1.7232  1.7232  1.0207  1.0207  1.4267  0.8886  0.8886
  1.0076  1.0076  0.8681  0.8681  0.3257  0.7488  0.4338  0.4338  0.4773  0.4773
  0.4945  0.4945  0.1507  0.1507  0.2344  0.2344  0.1338  0.0002  0.0404  0.0404
  0.3958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91989542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.81009937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17911698
  PAW double counting   =     10801.27651751   -10826.15149908
  entropy T*S    EENTRO =        -0.02056052
  eigenvalues    EBANDS =     -1578.23883837
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.78105664 eV

  energy without entropy =     -237.76049611  energy(sigma->0) =     -237.77077638


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.9542: real time      1.9650
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.8545: real time     50.2417
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4834: real time      4.5106
    MIXING:  cpu time      0.2867: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     56.5847: real time     57.0115

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2087911E-01  (-0.3266458E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3760440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461401      0.000000     -0.691536 electrons x Angstroem
 Tr[quadrupol]     -1427.515864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183959 eV
 added-field ion interaction         16.624299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60704E+00    rms(broyden)= 0.60704E+00
  rms(prec ) = 0.75419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1690
  3.7134  2.4231  3.0541  2.8907  2.8907  2.0217  2.0217  1.7167  1.8660  1.8660
  1.9677  1.8217  1.8217  1.0695  1.0695  1.6660  1.6660  1.1409  1.1409  1.4270
  0.6454  0.7520  0.7520  1.0631  1.0631  0.7270  0.6627  0.6627  0.4071  0.4071
  0.5257  0.5257  0.1629  0.1629  0.3992  0.2479  0.2479  0.2034  0.1334  0.0002
  0.0467  0.0467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88487284
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.76450553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18052980
  PAW double counting   =     10801.39464060   -10826.26961331
  entropy T*S    EENTRO =        -0.02055377
  eigenvalues    EBANDS =     -1578.22995896
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.76017752 eV

  energy without entropy =     -237.73962375  energy(sigma->0) =     -237.74990064


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.9596: real time      1.9710
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     44.1109: real time     44.4558
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4676: real time      4.4993
    MIXING:  cpu time      0.2965: real time      0.2984
    --------------------------------------------
      LOOP:  cpu time     50.8405: real time     51.2305

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1319661E-01  (-0.1643373E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3776195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460604      0.000000     -0.691159 electrons x Angstroem
 Tr[quadrupol]     -1427.649927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183759 eV
 added-field ion interaction         16.615238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59484E+00    rms(broyden)= 0.59484E+00
  rms(prec ) = 0.74038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1701
  3.7014  3.0893  3.0446  2.6055  2.6055  1.9390  1.9390  1.9545  1.9545  1.3356
  1.3356  1.9583  1.9583  1.6684  1.6684  1.6846  1.6846  1.2091  1.2091  0.9297
  0.9297  0.7524  0.7524  1.1076  1.1076  0.6117  0.6117  0.6666  0.6666  0.1810
  0.1810  0.4030  0.4030  0.5145  0.5145  0.3066  0.3066  0.0004  0.0476  0.0476
  0.1213  0.2216  0.3833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87601197
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.60389116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17867801
  PAW double counting   =     10801.43524350   -10826.31026433
  entropy T*S    EENTRO =        -0.02052957
  eigenvalues    EBANDS =     -1578.36664014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.74698091 eV

  energy without entropy =     -237.72645134  energy(sigma->0) =     -237.73671613


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.9517: real time      1.9660
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.7142: real time     45.0740
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4804: real time      4.5060
    MIXING:  cpu time      0.3093: real time      0.3109
    --------------------------------------------
      LOOP:  cpu time     51.4617: real time     51.8631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3035561E-01  (-0.2015161E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3751286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452842      0.000000     -0.687486 electrons x Angstroem
 Tr[quadrupol]     -1427.226487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181811 eV
 added-field ion interaction         16.526941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61327E+00    rms(broyden)= 0.61327E+00
  rms(prec ) = 0.76142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1878
  3.2484  3.8540  1.9615  1.9615  2.7876  2.7876  2.1359  2.1359  1.5709  1.5709
  2.2550  2.2550  0.9855  0.9855  2.0148  0.9300  1.7608  1.7608  1.5588  1.5588
  1.1530  1.1530  0.6425  1.2097  1.2097  0.8105  0.8105  0.4949  0.4949  0.6823
  0.4868  0.4868  0.4683  0.4683  0.4730  0.1677  0.1677  0.0006  0.0378  0.0378
  0.1099  0.1731  0.2237  0.2237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78966326
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.69100959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18114523
  PAW double counting   =     10801.63541522   -10826.51077086
  entropy T*S    EENTRO =        -0.02049027
  eigenvalues    EBANDS =     -1578.16498910
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.71662530 eV

  energy without entropy =     -237.69613503  energy(sigma->0) =     -237.70638017


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.9566: real time      1.9674
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.1320: real time     47.5007
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5243: real time      4.5510
    MIXING:  cpu time      0.2849: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     53.9040: real time     54.3127

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2334810E-01  (-0.5175784E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3720540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454516      0.000000     -0.688278 electrons x Angstroem
 Tr[quadrupol]     -1426.809676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182230 eV
 added-field ion interaction         16.545984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63722E+00    rms(broyden)= 0.63722E+00
  rms(prec ) = 0.78853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1676
  3.3290  3.3340  3.3340  3.2739  2.2447  2.0029  2.0029  2.1700  2.1700  2.1601
  1.2801  1.2801  1.1241  1.1241  1.7659  1.5082  0.7000  1.1760  1.1760  1.1503
  1.1503  0.5603  0.5603  0.8200  0.8200  0.7174  0.7174  0.5307  0.5307  0.4048
  0.4048  0.2890  0.0208  0.0009  0.1751  0.1751  0.2289  0.0635  0.1145  0.1145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80828642
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.69941803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18355176
  PAW double counting   =     10801.63697766   -10826.51222205
  entropy T*S    EENTRO =        -0.02032135
  eigenvalues    EBANDS =     -1578.20123861
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.73997340 eV

  energy without entropy =     -237.71965205  energy(sigma->0) =     -237.72981272


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9724
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.3075: real time     45.6945
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5277: real time      4.5529
    MIXING:  cpu time      0.2775: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time     52.0802: real time     52.5047

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1227000E+00  (-0.7134221E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3815294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435966      0.000000     -0.679500 electrons x Angstroem
 Tr[quadrupol]     -1425.232726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177611 eV
 added-field ion interaction         16.334968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60066E+00    rms(broyden)= 0.60066E+00
  rms(prec ) = 0.74286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1523
  3.1415  2.4662  3.2761  3.2761  3.2560  2.0519  2.0519  1.2839  1.2839  1.2124
  1.2124  1.7369  1.7369  2.0394  2.0394  1.6782  0.7481  1.5400  1.2647  1.2647
  0.5598  0.5598  0.7751  0.7751  0.8432  0.8432  0.7166  0.7166  0.5321  0.5321
  0.3998  0.3998  0.0654  0.2700  0.0116  0.0003  0.1411  0.1411  0.1604  0.1604
  0.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60188973
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.31984779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19931912
  PAW double counting   =     10801.87344785   -10826.74871029
  entropy T*S    EENTRO =        -0.02138123
  eigenvalues    EBANDS =     -1578.26640164
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61727345 eV

  energy without entropy =     -237.59589222  energy(sigma->0) =     -237.60658284


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.9630: real time      1.9737
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.1739: real time     50.5559
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5543: real time      4.5813
    MIXING:  cpu time      0.2840: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time     56.9815: real time     57.4031

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7534494E-02  (-0.1330519E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3850312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437200      0.000000     -0.680084 electrons x Angstroem
 Tr[quadrupol]     -1425.401043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177917 eV
 added-field ion interaction         16.349007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57741E+00    rms(broyden)= 0.57741E+00
  rms(prec ) = 0.71637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1656
  3.1144  2.5013  3.2968  3.2968  3.2237  2.4162  2.4162  2.2297  2.2297  1.4201
  1.4201  2.0364  2.0364  0.9995  0.9995  1.5337  1.5137  0.5077  0.5077  1.0800
  1.0800  0.6046  0.6046  0.8120  0.8120  0.8610  0.8610  0.8388  0.6172  0.5423
  0.5423  0.4396  0.4396  0.2591  0.2190  0.2190  0.1282  0.1282  0.0433  0.0433
  0.0003  0.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61562257
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.53700232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20222894
  PAW double counting   =     10802.08374836   -10826.95925531
  entropy T*S    EENTRO =        -0.02124647
  eigenvalues    EBANDS =     -1578.05824553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60973896 eV

  energy without entropy =     -237.58849249  energy(sigma->0) =     -237.59911572


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.9645: real time      1.9763
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.4817: real time     50.8495
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5277: real time      4.5544
    MIXING:  cpu time      0.3020: real time      0.3034
    --------------------------------------------
      LOOP:  cpu time     57.2822: real time     57.6900

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2157335E-02  (-0.7020972E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3846846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437907      0.000000     -0.680418 electrons x Angstroem
 Tr[quadrupol]     -1425.032324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178092 eV
 added-field ion interaction         16.357047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57387E+00    rms(broyden)= 0.57387E+00
  rms(prec ) = 0.71370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1614
  3.0653  2.6972  3.3031  3.3031  3.2578  2.2900  2.2900  2.3059  2.3059  2.1149
  1.4101  1.9214  1.1244  1.1244  0.9771  0.9771  1.5295  1.4359  1.4359  1.1219
  0.6220  0.6220  0.8569  0.8569  0.8751  0.8751  0.2246  0.2246  0.6998  0.6998
  0.5078  0.5078  0.5485  0.5485  0.1778  0.1778  0.0094  0.0004  0.0665  0.1362
  0.2306  0.2306  0.2523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62348819
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.85359488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20581914
  PAW double counting   =     10802.31266338   -10827.18831196
  entropy T*S    EENTRO =        -0.02060340
  eigenvalues    EBANDS =     -1577.75576756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61189629 eV

  energy without entropy =     -237.59129289  energy(sigma->0) =     -237.60159459


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.9691: real time      1.9797
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.6635: real time     49.0462
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5588: real time      4.5941
    MIXING:  cpu time      0.3076: real time      0.3096
    --------------------------------------------
      LOOP:  cpu time     55.5053: real time     55.9360

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5177038E-01  (-0.9738080E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3773043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445819      0.000000     -0.684162 electrons x Angstroem
 Tr[quadrupol]     -1425.505939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180057 eV
 added-field ion interaction         16.447053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61874E+00    rms(broyden)= 0.61874E+00
  rms(prec ) = 0.76578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1813
  3.1399  3.1399  3.5618  3.5618  3.2032  2.3030  2.3030  2.0748  2.0748  1.6168
  2.1188  1.2722  1.2722  1.9111  0.9916  0.9916  1.5373  1.4483  1.4483  0.6097
  1.1605  0.8673  0.8673  0.6346  0.6346  0.9082  0.9082  0.7382  0.7382  0.5398
  0.5398  0.5498  0.5498  0.2884  0.2884  0.2508  0.2508  0.2716  0.1101  0.1101
  0.0002  0.0504  0.0504  0.0917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71152816
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.58401582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20229996
  PAW double counting   =     10802.21943453   -10827.09509587
  entropy T*S    EENTRO =        -0.02035943
  eigenvalues    EBANDS =     -1578.16186901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66366668 eV

  energy without entropy =     -237.64330725  energy(sigma->0) =     -237.65348696


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.9607: real time      1.9735
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     48.3298: real time     48.7048
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5174: real time      4.5461
    MIXING:  cpu time      0.2873: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     55.1013: real time     55.5199

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2139825E-01  (-0.1353442E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3744563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451165      0.000000     -0.686692 electrons x Angstroem
 Tr[quadrupol]     -1426.273807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181391 eV
 added-field ion interaction         16.507862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63425E+00    rms(broyden)= 0.63425E+00
  rms(prec ) = 0.78396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1430
  3.2229  3.2229  3.2782  3.2782  2.0499  2.0499  1.8932  1.6307  2.0493  2.0493
  2.1255  1.7321  1.7321  1.7777  0.9271  0.9271  0.6471  0.5133  1.0177  1.0177
  0.9013  0.9013  0.3033  0.3033  0.7984  0.7984  0.4492  0.4492  0.6387  0.6387
  0.4064  0.4064  0.5069  0.5069  0.3284  0.0007  0.0250  0.0592  0.0592  0.0979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77100346
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.15374153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19622799
  PAW double counting   =     10801.94901943   -10826.82470394
  entropy T*S    EENTRO =        -0.02030382
  eigenvalues    EBANDS =     -1578.66697732
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.68506492 eV

  energy without entropy =     -237.66476111  energy(sigma->0) =     -237.67491302


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9774
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.6724: real time     47.0680
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5286: real time      4.5602
    MIXING:  cpu time      0.2762: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time     53.4486: real time     53.8900

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2891080E-01  (-0.7937323E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3819620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457043      0.000000     -0.689474 electrons x Angstroem
 Tr[quadrupol]     -1425.301061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182864 eV
 added-field ion interaction         16.574733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58505E+00    rms(broyden)= 0.58505E+00
  rms(prec ) = 0.72783E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1398
  3.0748  3.0748  3.2948  3.2948  2.0168  2.0048  2.0048  2.4563  1.4367  1.9778
  1.9778  1.8716  1.8716  1.8107  0.9114  0.9114  0.6250  0.6250  1.1797  1.1797
  0.9850  0.9850  0.3196  0.3196  0.7474  0.7474  0.6719  0.6719  0.6485  0.4422
  0.4422  0.4996  0.4996  0.4940  0.3225  0.1486  0.0485  0.0485  0.0566  0.0327
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83640231
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.14289966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19940337
  PAW double counting   =     10801.42974185   -10826.30542415
  entropy T*S    EENTRO =        -0.02014727
  eigenvalues    EBANDS =     -1579.71764136
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65615412 eV

  energy without entropy =     -237.63600685  energy(sigma->0) =     -237.64608048


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.9494: real time      1.9624
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.6403: real time     49.0042
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5162: real time      4.5501
    MIXING:  cpu time      0.2889: real time      0.2906
    --------------------------------------------
      LOOP:  cpu time     55.4010: real time     55.8136

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3392953E-01  (-0.1323515E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3781611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461382      0.000000     -0.691527 electrons x Angstroem
 Tr[quadrupol]     -1425.823985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183954 eV
 added-field ion interaction         16.624093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61594E+00    rms(broyden)= 0.61594E+00
  rms(prec ) = 0.76281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1281
  3.0766  3.0766  3.4035  3.4035  2.2741  2.0309  2.0309  2.4435  1.5203  1.8910
  1.8910  1.9130  1.9130  1.8364  1.1610  0.8830  1.2357  1.2357  0.9399  0.9399
  0.4804  0.4804  0.7985  0.7985  0.7094  0.7094  0.5985  0.5985  0.3834  0.3834
  0.2382  0.2382  0.4579  0.4579  0.3807  0.2637  0.1071  0.0158  0.0177  0.0381
  0.0563  0.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88467163
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.06273117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418125
  PAW double counting   =     10801.50586621   -10826.38180951
  entropy T*S    EENTRO =        -0.02028821
  eigenvalues    EBANDS =     -1578.88438464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.69008365 eV

  energy without entropy =     -237.66979543  energy(sigma->0) =     -237.67993954


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.9346: real time      1.9454
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.0790: real time     44.4276
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5482: real time      4.5746
    MIXING:  cpu time      0.2877: real time      0.2894
    --------------------------------------------
      LOOP:  cpu time     50.8556: real time     51.2431

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3076911E-01  (-0.3925770E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3699069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465694      0.000000     -0.693567 electrons x Angstroem
 Tr[quadrupol]     -1427.021433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185041 eV
 added-field ion interaction         16.673138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67479E+00    rms(broyden)= 0.67479E+00
  rms(prec ) = 0.83042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1085
  2.8815  2.8815  3.3694  3.3694  2.4428  1.8217  1.8217  1.4521  2.1469  2.0799
  2.0799  1.2177  1.7668  1.7668  1.7651  0.8772  1.2408  1.2408  0.7567  0.7567
  0.9723  0.9723  0.4226  0.4226  0.6151  0.6151  0.7905  0.7905  0.7374  0.7374
  0.4444  0.4444  0.4271  0.4271  0.2470  0.2470  0.3156  0.0910  0.0910  0.0567
  0.0011  0.0308  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93262925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.98250068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20434218
  PAW double counting   =     10801.36064650   -10826.23655567
  entropy T*S    EENTRO =        -0.01953441
  eigenvalues    EBANDS =     -1578.04429074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.72085276 eV

  energy without entropy =     -237.70131835  energy(sigma->0) =     -237.71108555


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.9335: real time      1.9435
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.4405: real time     50.8370
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5315: real time      4.5583
    MIXING:  cpu time      0.3093: real time      0.3107
    --------------------------------------------
      LOOP:  cpu time     57.2212: real time     57.6560

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1049954E-01  (-0.1286879E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3697156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466953      0.000000     -0.694163 electrons x Angstroem
 Tr[quadrupol]     -1427.076619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185360 eV
 added-field ion interaction         16.687465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67614E+00    rms(broyden)= 0.67614E+00
  rms(prec ) = 0.83199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1183
  2.8589  2.8589  3.3468  3.3468  2.3722  2.4772  1.5131  1.5131  1.6376  1.6376
  2.0596  2.0596  1.0925  1.0925  1.7775  1.7775  1.5572  1.5572  0.6273  0.6273
  0.9786  0.9786  1.0837  0.6175  0.6175  0.4441  0.4441  0.8243  0.8243  0.6477
  0.6477  0.5513  0.5513  0.4974  0.4974  0.3123  0.2671  0.2671  0.1092  0.1092
  0.0001  0.0456  0.0456  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94663798
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.08957060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20485749
  PAW double counting   =     10801.40366689   -10826.27964277
  entropy T*S    EENTRO =        -0.01950068
  eigenvalues    EBANDS =     -1577.96221140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.73135230 eV

  energy without entropy =     -237.71185162  energy(sigma->0) =     -237.72160196


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.9323: real time      1.9427
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     44.9687: real time     45.3276
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5629: real time      4.5895
    MIXING:  cpu time      0.2861: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     51.7563: real time     52.1538

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.9030559E-02  (-0.5043360E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3705012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468792      0.000000     -0.695033 electrons x Angstroem
 Tr[quadrupol]     -1427.505737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185825 eV
 added-field ion interaction         16.708385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66878E+00    rms(broyden)= 0.66878E+00
  rms(prec ) = 0.82358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0849
  2.6314  2.6314  2.9636  2.9636  1.9226  1.9226  1.6677  1.6677  1.9790  1.9790
  1.3814  1.3358  1.6619  1.5354  1.5354  1.0295  1.0295  1.0566  1.0566  0.5976
  0.9700  0.8613  0.8613  0.7963  0.7963  0.6630  0.6630  0.3547  0.3547  0.4895
  0.4895  0.4605  0.0789  0.0789  0.0000  0.0692  0.0692  0.2979  0.2979  0.1966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96709294
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.38062213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20260031
  PAW double counting   =     10801.36850945   -10826.24444081
  entropy T*S    EENTRO =        -0.01967384
  eigenvalues    EBANDS =     -1577.69825957
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.74038285 eV

  energy without entropy =     -237.72070901  energy(sigma->0) =     -237.73054593


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.9325: real time      1.9437
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.7086: real time     45.0531
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4687: real time      4.4946
    MIXING:  cpu time      0.2744: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     51.3904: real time     51.7733

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3147647E+00  (-0.1043336E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4453497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406313      0.000000     -0.665468 electrons x Angstroem
 Tr[quadrupol]     -1431.695561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170352 eV
 added-field ion interaction         15.997644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27922E+00    rms(broyden)= 0.27922E+00
  rms(prec ) = 0.34865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0936
  3.1789  3.1789  2.2831  2.2831  2.2392  2.1016  1.7535  1.4429  1.4429  1.9133
  1.9133  1.9576  1.9576  1.0107  1.6359  1.1952  1.1952  1.3117  1.3117  0.6321
  0.4780  0.4780  0.6955  0.6955  0.6388  0.6388  0.8467  0.7335  0.7335  0.6261
  0.6261  0.4804  0.1292  0.3255  0.2895  0.1609  0.1609  0.1164  0.0322  0.0145
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27182480
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.11194245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16611789
  PAW double counting   =     10800.05438735   -10824.92844161
  entropy T*S    EENTRO =        -0.01598345
  eigenvalues    EBANDS =     -1575.92599153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42561820 eV

  energy without entropy =     -237.40963475  energy(sigma->0) =     -237.41762647


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.9241: real time      1.9346
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     51.6494: real time     52.2796
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      4.5042: real time      4.5319
    MIXING:  cpu time      0.2853: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     58.3705: real time     59.0404

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5544137E-01  (-0.7766890E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4663238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374441      0.000000     -0.650386 electrons x Angstroem
 Tr[quadrupol]     -1434.805773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162718 eV
 added-field ion interaction         15.635086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20079E+00    rms(broyden)= 0.20079E+00
  rms(prec ) = 0.24554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0913
  2.2719  2.2719  2.2480  2.2480  2.8155  2.8155  1.5404  1.5404  2.0868  2.0868
  2.1125  1.1868  1.7218  1.7218  1.6359  1.6359  0.8420  0.8420  1.1446  1.1446
  0.6828  1.0850  0.8506  0.8506  0.5495  0.5495  0.8460  0.7031  0.7031  0.2809
  0.2809  0.6157  0.4299  0.3804  0.3804  0.2957  0.0824  0.0824  0.0042  0.0042
  0.0894  0.1741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91690070
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.22425414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16371533
  PAW double counting   =     10799.04571292   -10823.91862403
  entropy T*S    EENTRO =        -0.01371896
  eigenvalues    EBANDS =     -1573.40431945
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37017683 eV

  energy without entropy =     -237.35645787  energy(sigma->0) =     -237.36331735


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.9195: real time      1.9298
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     53.1684: real time     53.5574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4726: real time      4.4982
    MIXING:  cpu time      0.2982: real time      0.2996
    --------------------------------------------
      LOOP:  cpu time     59.8649: real time     60.2912

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3053832E-02  (-0.1777838E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4687077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370996      0.000000     -0.648756 electrons x Angstroem
 Tr[quadrupol]     -1435.487329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161903 eV
 added-field ion interaction         15.595888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19249E+00    rms(broyden)= 0.19249E+00
  rms(prec ) = 0.23471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1008
  2.7655  2.3784  2.3784  2.9967  2.9967  2.0561  2.3501  2.3501  2.1476  1.3531
  1.3531  1.1508  1.0568  1.0568  1.6308  1.6308  1.5298  1.5298  1.1138  1.1138
  0.5919  0.9545  0.9545  0.8158  0.8158  0.8059  0.4913  0.4913  0.6538  0.6538
  0.3136  0.3136  0.5417  0.5417  0.3890  0.3890  0.2721  0.0881  0.0881  0.0041
  0.0041  0.0770  0.1431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87851826
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.69202057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16390661
  PAW double counting   =     10798.92272723   -10823.79554678
  entropy T*S    EENTRO =        -0.01348944
  eigenvalues    EBANDS =     -1572.89562912
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36712299 eV

  energy without entropy =     -237.35363356  energy(sigma->0) =     -237.36037828


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.9150: real time      1.9253
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.6708: real time     49.0171
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5055: real time      4.5330
    MIXING:  cpu time      0.3065: real time      0.3080
    --------------------------------------------
      LOOP:  cpu time     55.4040: real time     55.7896

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1159124E-02  (-0.2313398E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4678527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371628      0.000000     -0.649055 electrons x Angstroem
 Tr[quadrupol]     -1435.317742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162052 eV
 added-field ion interaction         15.603083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19586E+00    rms(broyden)= 0.19586E+00
  rms(prec ) = 0.23903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1129
  3.1913  2.3829  2.3829  3.0464  3.0464  1.6633  1.6633  1.9653  1.9653  2.1375
  2.1375  2.0548  1.4093  1.2712  1.6554  1.2561  1.2561  0.7756  0.7756  1.2754
  0.5079  1.0918  1.0918  0.8412  0.8412  0.9399  0.8346  0.7279  0.7279  0.4904
  0.4904  0.2966  0.2966  0.5815  0.4603  0.3647  0.3647  0.2767  0.0886  0.0886
  0.0108  0.0028  0.0854  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88556344
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.55752090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16335078
  PAW double counting   =     10798.97584846   -10823.84859271
  entropy T*S    EENTRO =        -0.01359008
  eigenvalues    EBANDS =     -1573.03775191
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36828212 eV

  energy without entropy =     -237.35469203  energy(sigma->0) =     -237.36148708


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.9203: real time      1.9305
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.4115: real time     47.7585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4733: real time      4.4993
    MIXING:  cpu time      0.2869: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     54.0981: real time     54.4836

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5477118E-03  (-0.2553583E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4711275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370776      0.000000     -0.648652 electrons x Angstroem
 Tr[quadrupol]     -1435.340613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161851 eV
 added-field ion interaction         15.593386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18374E+00    rms(broyden)= 0.18374E+00
  rms(prec ) = 0.22327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0716
  2.9947  2.9947  2.4256  1.9521  1.9521  1.7792  1.7792  1.9689  1.9689  1.6888
  1.6888  1.3267  1.7414  1.5742  1.5742  0.9801  0.9801  1.1426  1.1426  0.9049
  0.9049  0.6617  0.6617  0.4829  0.4829  0.7416  0.7416  0.6482  0.6482  0.4745
  0.3343  0.3141  0.3141  0.2832  0.2832  0.0812  0.0812  0.0000  0.0818  0.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87606757
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.84457583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16750925
  PAW double counting   =     10799.31842519   -10824.19157400
  entropy T*S    EENTRO =        -0.01289638
  eigenvalues    EBANDS =     -1572.74510102
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36773441 eV

  energy without entropy =     -237.35483803  energy(sigma->0) =     -237.36128622


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.9339: real time      1.9504
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     43.4252: real time     43.7757
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4992: real time      4.5289
    MIXING:  cpu time      0.2751: real time      0.2765
    --------------------------------------------
      LOOP:  cpu time     50.1397: real time     50.5377

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1009765E-01  (-0.5673266E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4725260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.354571      0.000000     -0.640984 electrons x Angstroem
 Tr[quadrupol]     -1438.309868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158047 eV
 added-field ion interaction         15.409046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17149E+00    rms(broyden)= 0.17149E+00
  rms(prec ) = 0.21179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0781
  2.6704  2.9905  2.9905  1.8318  1.8318  1.7510  1.7223  1.7223  1.9139  1.9139
  1.9846  1.9846  1.8035  0.8805  0.8805  1.5058  1.5058  0.9349  0.9349  1.1498
  0.9384  0.9384  0.8197  0.8197  0.5938  0.5938  0.7089  0.5811  0.5811  0.3837
  0.3837  0.5051  0.2516  0.2516  0.2929  0.2929  0.1110  0.1110  0.0005  0.0691
  0.0691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.69553217
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.50577442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15140783
  PAW double counting   =     10796.88062171   -10821.75008560
  entropy T*S    EENTRO =        -0.01442239
  eigenvalues    EBANDS =     -1571.87932686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35763676 eV

  energy without entropy =     -237.34321437  energy(sigma->0) =     -237.35042556


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.9348: real time      1.9456
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.2659: real time     45.6293
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4715: real time      4.4971
    MIXING:  cpu time      0.2867: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     51.9654: real time     52.3670

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.9988703E-01  (-0.3380317E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4160638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374806      0.000000     -0.650559 electrons x Angstroem
 Tr[quadrupol]     -1438.146458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162804 eV
 added-field ion interaction         15.639239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43102E+00    rms(broyden)= 0.43102E+00
  rms(prec ) = 0.53422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  2.3385  2.9941  2.9941  2.0391  2.0391  2.2505  2.2505  1.4824  1.4824  1.2504
  1.2504  1.8861  1.8861  1.8168  0.8375  0.8375  1.2986  1.2986  1.0788  1.0788
  1.3066  1.3066  0.6103  0.6103  0.8402  0.8402  0.7927  0.7927  0.6002  0.6002
  0.5609  0.2676  0.2676  0.4224  0.3309  0.3309  0.1053  0.1053  0.0001  0.0914
  0.0473  0.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92096766
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.21508943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17181016
  PAW double counting   =     10798.24077044   -10823.11107350
  entropy T*S    EENTRO =        -0.02027795
  eigenvalues    EBANDS =     -1569.50904199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45752379 eV

  energy without entropy =     -237.43724584  energy(sigma->0) =     -237.44738482


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.9333: real time      1.9441
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.5517: real time     49.9234
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4981: real time      4.5259
    MIXING:  cpu time      0.2925: real time      0.2944
    --------------------------------------------
      LOOP:  cpu time     56.2819: real time     56.6942

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2088975E-02  (-0.2392392E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4172213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374928      0.000000     -0.650617 electrons x Angstroem
 Tr[quadrupol]     -1438.071314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162833 eV
 added-field ion interaction         15.640620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42582E+00    rms(broyden)= 0.42582E+00
  rms(prec ) = 0.52800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0619
  2.3223  2.9773  2.9773  2.0281  2.0281  2.2190  2.2190  1.4777  1.3606  1.3606
  1.1632  1.0492  1.0492  1.9122  1.9122  1.8405  1.1081  1.1081  1.2764  1.2764
  1.4140  1.2485  0.8810  0.8810  0.6080  0.6080  0.7741  0.7741  0.5958  0.5958
  0.5738  0.2837  0.2837  0.4221  0.3118  0.3118  0.1147  0.1147  0.0772  0.0772
  0.0009  0.0230  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92231971
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.11713987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17128940
  PAW double counting   =     10798.23546254   -10823.10576468
  entropy T*S    EENTRO =        -0.02033742
  eigenvalues    EBANDS =     -1569.60567529
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45543482 eV

  energy without entropy =     -237.43509740  energy(sigma->0) =     -237.44526611


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.9305: real time      1.9436
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     51.0074: real time     51.4158
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4723: real time      4.4999
    MIXING:  cpu time      0.3078: real time      0.3094
    --------------------------------------------
      LOOP:  cpu time     57.7243: real time     58.1750

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5179161E-02  (-0.7576696E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4191540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.372193      0.000000     -0.649322 electrons x Angstroem
 Tr[quadrupol]     -1437.992539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162186 eV
 added-field ion interaction         15.609506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42197E+00    rms(broyden)= 0.42197E+00
  rms(prec ) = 0.52150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0773
  3.3102  2.3607  2.3607  2.3147  2.1749  2.1749  2.3770  1.6033  1.6033  2.0874
  2.0874  1.2948  1.2948  1.8390  0.8033  0.8033  1.3691  1.3691  1.2011  1.2011
  1.2586  1.2586  0.9663  0.9663  0.7753  0.7753  0.5143  0.5143  0.7086  0.7086
  0.5967  0.5967  0.5684  0.4658  0.2989  0.1285  0.1285  0.1244  0.1244  0.1343
  0.0054  0.0054  0.0735  0.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.89185261
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.25872968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17167394
  PAW double counting   =     10798.24413668   -10823.11440685
  entropy T*S    EENTRO =        -0.02085209
  eigenvalues    EBANDS =     -1569.42834107
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45025566 eV

  energy without entropy =     -237.42940357  energy(sigma->0) =     -237.43982961


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.9291: real time      1.9399
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.8171: real time     50.2040
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5284: real time      4.5577
    MIXING:  cpu time      0.2830: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     56.5636: real time     56.9921

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3063937E-01  (-0.2145885E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4385474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.354859      0.000000     -0.641120 electrons x Angstroem
 Tr[quadrupol]     -1434.912045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158114 eV
 added-field ion interaction         15.412327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37882E+00    rms(broyden)= 0.37882E+00
  rms(prec ) = 0.45778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0209
  2.2782  2.9182  1.8683  1.8683  2.4002  2.4002  1.4989  1.4989  1.8729  1.8729
  1.1682  1.1682  1.8015  1.8015  1.6016  0.6605  1.3091  1.3091  0.6976  0.6976
  0.7729  0.7729  0.9818  0.7316  0.7316  0.7310  0.5877  0.5877  0.5463  0.3000
  0.3000  0.3524  0.3524  0.0993  0.0993  0.0390  0.0390  0.0008  0.0591  0.0591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.69874517
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.55674863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17600232
  PAW double counting   =     10798.55025795   -10823.41999020
  entropy T*S    EENTRO =        -0.01996237
  eigenvalues    EBANDS =     -1569.91233133
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41961629 eV

  energy without entropy =     -237.39965393  energy(sigma->0) =     -237.40963511


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.9296: real time      1.9426
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     48.3532: real time     48.7321
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5191: real time      4.5451
    MIXING:  cpu time      0.2766: real time      0.2779
    --------------------------------------------
      LOOP:  cpu time     55.0885: real time     55.5078

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1093517E-01  (-0.3394604E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4335386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348009      0.000000     -0.637878 electrons x Angstroem
 Tr[quadrupol]     -1433.222343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156519 eV
 added-field ion interaction         15.334398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42712E+00    rms(broyden)= 0.42712E+00
  rms(prec ) = 0.51468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0384
  2.9147  2.1298  2.1298  2.0135  2.0135  1.6731  2.2993  2.2993  1.8607  1.8607
  1.9227  1.9227  2.0184  1.4372  1.4372  0.7475  0.7448  0.7448  1.0486  1.0486
  1.1113  0.3169  0.7210  0.7210  0.7901  0.4639  0.4639  0.5947  0.5947  0.5301
  0.2772  0.2772  0.3878  0.3878  0.3734  0.0371  0.0371  0.0007  0.0682  0.0682
  0.0864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62241189
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.99880085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19329402
  PAW double counting   =     10799.47562711   -10824.34589699
  entropy T*S    EENTRO =        -0.02046465
  eigenvalues    EBANDS =     -1569.42113279
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43055146 eV

  energy without entropy =     -237.41008681  energy(sigma->0) =     -237.42031914


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.9330: real time      1.9434
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.0461: real time     53.4927
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5412: real time      4.5780
    MIXING:  cpu time      0.2839: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     59.8103: real time     60.3061

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.6549520E-02  (-0.2728032E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4299959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348525      0.000000     -0.638123 electrons x Angstroem
 Tr[quadrupol]     -1432.965382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156639 eV
 added-field ion interaction         15.340273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44765E+00    rms(broyden)= 0.44765E+00
  rms(prec ) = 0.53941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0375
  2.8950  2.8950  2.0395  2.0395  1.9688  1.9688  1.7052  1.8969  1.8969  2.1189
  2.1189  1.7857  1.7857  1.1410  1.5916  1.5916  1.0413  1.0413  0.6955  0.5591
  0.9742  0.7138  0.7138  0.7910  0.5289  0.5289  0.6298  0.6298  0.2253  0.4835
  0.4835  0.4984  0.3799  0.3799  0.2050  0.2050  0.2154  0.0387  0.0387  0.0000
  0.0674  0.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62816695
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.92013556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19674346
  PAW double counting   =     10799.67736858   -10824.54785725
  entropy T*S    EENTRO =        -0.02056070
  eigenvalues    EBANDS =     -1569.51523728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43710098 eV

  energy without entropy =     -237.41654029  energy(sigma->0) =     -237.42682063


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.9315: real time      1.9445
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.9527: real time     45.3202
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.5416: real time      4.5674
    MIXING:  cpu time      0.2982: real time      0.3002
    --------------------------------------------
      LOOP:  cpu time     51.7305: real time     52.1389

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1010900E-02  (-0.6861657E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4306237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348250      0.000000     -0.637993 electrons x Angstroem
 Tr[quadrupol]     -1432.973212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156575 eV
 added-field ion interaction         15.337149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44503E+00    rms(broyden)= 0.44503E+00
  rms(prec ) = 0.53617E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0209
  2.9131  2.9131  1.9809  1.9809  1.9679  1.9679  1.8191  1.9130  1.9130  2.1001
  2.1001  1.8331  1.8331  1.1057  1.5901  1.5901  1.0428  1.0428  0.6359  0.4524
  0.4524  0.9687  0.7240  0.7240  0.7913  0.5328  0.5328  0.6318  0.6318  0.2165
  0.2165  0.4744  0.4744  0.4808  0.3598  0.3598  0.2849  0.0397  0.0397  0.0002
  0.1158  0.0755  0.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62510675
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.90962124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19674973
  PAW double counting   =     10799.68433749   -10824.55482659
  entropy T*S    EENTRO =        -0.02053894
  eigenvalues    EBANDS =     -1569.52170809
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43609008 eV

  energy without entropy =     -237.41555114  energy(sigma->0) =     -237.42582061


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      1.9345: real time      1.9450
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.9192: real time     39.2350
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.5435: real time      4.5704
    MIXING:  cpu time      0.2967: real time      0.2982
    --------------------------------------------
      LOOP:  cpu time     45.6999: real time     46.0546

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4486386E-02  (-0.3366901E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4281197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349271      0.000000     -0.638476 electrons x Angstroem
 Tr[quadrupol]     -1432.981256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156813 eV
 added-field ion interaction         15.348757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45674E+00    rms(broyden)= 0.45674E+00
  rms(prec ) = 0.55048E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0024
  3.0098  2.7678  1.9722  1.9722  2.1146  2.1146  1.7929  1.7929  1.6480  1.6480
  1.4986  1.7265  1.7265  1.2092  1.2092  1.5896  1.5896  1.1078  1.1078  0.7421
  1.0206  0.4570  0.7406  0.7406  0.3966  0.3966  0.7935  0.6758  0.6758  0.5191
  0.5191  0.4866  0.4866  0.4213  0.3757  0.3757  0.1459  0.0369  0.0369  0.0011
  0.0837  0.0837  0.1475  0.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.63647763
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.88415105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19590292
  PAW double counting   =     10799.62984125   -10824.50028679
  entropy T*S    EENTRO =        -0.02055965
  eigenvalues    EBANDS =     -1569.56221159
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44057647 eV

  energy without entropy =     -237.42001682  energy(sigma->0) =     -237.43029664


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.9335: real time      1.9438
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2526: real time     45.6194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5142: real time      4.5488
    MIXING:  cpu time      0.2873: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     51.9937: real time     52.4070

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.6960437E-02  (-0.2997949E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4308970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.347786      0.000000     -0.637773 electrons x Angstroem
 Tr[quadrupol]     -1432.832500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156468 eV
 added-field ion interaction         15.331862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44047E+00    rms(broyden)= 0.44047E+00
  rms(prec ) = 0.53102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0102
  3.0242  2.0540  2.2279  2.2279  1.7467  1.7467  2.1266  2.1266  2.0250  1.6674
  1.6674  1.6709  1.6709  1.3634  1.2728  1.2728  1.1867  0.7961  0.7961  0.8726
  0.8726  0.6578  0.6578  0.6085  0.6085  0.5031  0.5031  0.3077  0.3077  0.4105
  0.1842  0.1842  0.3102  0.2217  0.1419  0.1419  0.0957  0.0957  0.0485  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.61992691
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.16153754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20126741
  PAW double counting   =     10799.88647813   -10824.75714291
  entropy T*S    EENTRO =        -0.02060623
  eigenvalues    EBANDS =     -1569.26641261
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43361603 eV

  energy without entropy =     -237.41300980  energy(sigma->0) =     -237.42331292


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.9203: real time      1.9314
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.2688: real time     45.6007
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4652: real time      4.4951
    MIXING:  cpu time      0.2734: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     51.9336: real time     52.3081

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.9513670E-01  (-0.5119118E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4796360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315221      0.000000     -0.622363 electrons x Angstroem
 Tr[quadrupol]     -1430.577567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148998 eV
 added-field ion interaction         14.961424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16203E+00    rms(broyden)= 0.16203E+00
  rms(prec ) = 0.19424E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0151
  3.3229  2.9019  1.8852  1.8852  2.1917  2.1917  1.4083  2.0075  1.8105  1.8105
  1.6609  1.6609  1.1452  1.5881  1.3593  1.3593  1.0695  1.0695  0.6781  0.6781
  0.9342  0.7250  0.7250  0.6612  0.6612  0.6134  0.6134  0.2294  0.2615  0.2615
  0.4963  0.3970  0.3970  0.2478  0.2478  0.2038  0.0568  0.0834  0.0834  0.0028
  0.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25695887
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.14736656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17705745
  PAW double counting   =     10799.33495919   -10824.20472465
  entropy T*S    EENTRO =        -0.01285595
  eigenvalues    EBANDS =     -1572.80691849
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33847933 eV

  energy without entropy =     -237.32562338  energy(sigma->0) =     -237.33205136


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.9369: real time      1.9485
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     50.7119: real time     51.0895
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5138: real time      4.5388
    MIXING:  cpu time      0.2902: real time      0.2917
    --------------------------------------------
      LOOP:  cpu time     57.4593: real time     57.8749

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.8423364E-01  (-0.3472353E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4388589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317637      0.000000     -0.623507 electrons x Angstroem
 Tr[quadrupol]     -1427.685200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149546 eV
 added-field ion interaction         14.988907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43471E+00    rms(broyden)= 0.43471E+00
  rms(prec ) = 0.52119E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  3.2902  2.8009  2.2986  2.2986  1.8403  1.8403  2.0886  2.0886  1.4294  1.9562
  1.8226  1.1335  1.4134  1.4134  1.4461  1.4461  1.1029  1.1029  0.6282  0.6282
  0.7291  0.7291  0.7640  0.7640  0.6302  0.5196  0.5196  0.4927  0.4927  0.3766
  0.3766  0.3210  0.3210  0.2908  0.2908  0.2350  0.1549  0.1549  0.0379  0.0027
  0.0729  0.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.28389374
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.27178843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18441539
  PAW double counting   =     10798.81435046   -10823.68266906
  entropy T*S    EENTRO =        -0.01772468
  eigenvalues    EBANDS =     -1572.79760120
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42271298 eV

  energy without entropy =     -237.40498830  energy(sigma->0) =     -237.41385064


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.9235: real time      1.9343
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     47.1042: real time     47.8708
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5204: real time      4.5472
    MIXING:  cpu time      0.2933: real time      0.2956
    --------------------------------------------
      LOOP:  cpu time     53.8482: real time     54.6548

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1489384E-01  (-0.3947105E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4382063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315559      0.000000     -0.622523 electrons x Angstroem
 Tr[quadrupol]     -1428.126462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149074 eV
 added-field ion interaction         14.965262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43784E+00    rms(broyden)= 0.43784E+00
  rms(prec ) = 0.52532E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0287
  3.9088  1.8788  1.8788  2.3909  2.3909  2.8045  1.4399  2.0960  2.0960  2.0554
  1.0630  1.5927  1.5927  1.4205  1.4205  1.1147  1.1147  0.8333  0.8333  1.0631
  0.8700  0.8700  0.8247  0.6776  0.6776  0.7388  0.7388  0.3307  0.3307  0.2611
  0.3144  0.3144  0.4571  0.4571  0.4009  0.2210  0.2210  0.1860  0.1860  0.0346
  0.0032  0.0654  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.26072049
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.40344818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19723408
  PAW double counting   =     10799.67983212   -10824.54908570
  entropy T*S    EENTRO =        -0.01748468
  eigenvalues    EBANDS =     -1571.66978574
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43760681 eV

  energy without entropy =     -237.42012213  energy(sigma->0) =     -237.42886447


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.9304: real time      1.9434
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     51.6347: real time     52.0286
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5154: real time      4.5407
    MIXING:  cpu time      0.3105: real time      0.3125
    --------------------------------------------
      LOOP:  cpu time     58.3971: real time     58.8312

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1040864E-01  (-0.8471615E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4377352 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322903      0.000000     -0.625998 electrons x Angstroem
 Tr[quadrupol]     -1427.928789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150743 eV
 added-field ion interaction         15.048804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43804E+00    rms(broyden)= 0.43804E+00
  rms(prec ) = 0.52558E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  3.7949  2.8586  1.9091  1.9091  2.3665  2.3665  1.5072  2.2414  2.0570  2.0570
  1.0644  1.5605  1.5605  1.3480  1.3480  1.4899  1.4899  0.5064  0.8024  0.8024
  0.9396  0.9396  1.0297  0.8318  0.8186  0.8186  0.7091  0.7091  0.4857  0.4857
  0.4687  0.4687  0.4909  0.3953  0.2702  0.2702  0.2204  0.1821  0.1205  0.1205
  0.0338  0.0018  0.0710  0.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34259320
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.97323462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19319440
  PAW double counting   =     10799.45405308   -10824.32320540
  entropy T*S    EENTRO =        -0.01744092
  eigenvalues    EBANDS =     -1572.18838599
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44801545 eV

  energy without entropy =     -237.43057454  energy(sigma->0) =     -237.43929500


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.9225: real time      1.9327
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.9636: real time     45.3081
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5317: real time      4.5645
    MIXING:  cpu time      0.2761: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     51.6998: real time     52.0945

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.8401086E-01  (-0.8966461E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4155839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349716      0.000000     -0.638686 electrons x Angstroem
 Tr[quadrupol]     -1428.521796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156916 eV
 added-field ion interaction         15.353819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51957E+00    rms(broyden)= 0.51957E+00
  rms(prec ) = 0.62536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.1877  3.1877  2.6551  2.6551  2.1456  2.1456  2.3935  2.0296  2.0296  1.8830
  1.8830  1.1025  1.1025  0.8635  1.0473  1.0473  1.0911  1.0650  0.9291  0.9291
  0.7135  0.7135  0.4642  0.4642  0.6055  0.5217  0.5217  0.4770  0.4770  0.2680
  0.2680  0.2752  0.2752  0.2682  0.0703  0.0703  0.1090  0.1090  0.0025  0.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.64143532
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.21815663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18560922
  PAW double counting   =     10799.24139533   -10824.10995492
  entropy T*S    EENTRO =        -0.01921154
  eigenvalues    EBANDS =     -1572.31755389
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53202632 eV

  energy without entropy =     -237.51281478  energy(sigma->0) =     -237.52242055


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.9476: real time      1.9627
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.7630: real time     47.1440
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5581: real time      4.5851
    MIXING:  cpu time      0.2793: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     53.5540: real time     53.9789

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5556468E+00  (-0.2393477E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3443719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441405      0.000000     -0.682074 electrons x Angstroem
 Tr[quadrupol]     -1427.203394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178959 eV
 added-field ion interaction         16.396837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10266E+01    rms(broyden)= 0.10266E+01
  rms(prec ) = 0.12311E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0336
  3.0872  3.0872  2.1360  2.1360  2.5644  2.5644  2.6450  2.0297  2.0297  2.0620
  2.0620  1.0773  1.0773  0.8669  1.1426  1.1426  1.1503  0.9280  0.9280  0.8785
  0.7096  0.7096  0.5075  0.5075  0.2814  0.2814  0.6288  0.4691  0.4691  0.4887
  0.4887  0.1853  0.1853  0.2667  0.2044  0.2044  0.0539  0.0539  0.0038  0.0408
  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.66240989
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.62889846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18913556
  PAW double counting   =     10800.44130950   -10825.31289472
  entropy T*S    EENTRO =        -0.01371942
  eigenvalues    EBANDS =     -1574.48942623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.08767307 eV

  energy without entropy =     -238.07395365  energy(sigma->0) =     -238.08081336


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.9488: real time      1.9597
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.2068: real time     46.5473
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5830: real time      4.6139
    MIXING:  cpu time      0.2823: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time     53.0268: real time     53.4106

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.7187590E-01  (-0.1204953E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3457168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449705      0.000000     -0.686001 electrons x Angstroem
 Tr[quadrupol]     -1426.697922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181026 eV
 added-field ion interaction         16.491255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10022E+01    rms(broyden)= 0.10022E+01
  rms(prec ) = 0.12033E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  2.1917  2.1917  3.0898  2.9328  2.9328  2.5349  2.5349  2.1172  2.1172  2.0082
  2.0082  1.0261  1.0261  0.8991  1.1994  1.1994  1.1428  0.9352  0.9352  0.7571
  0.7571  0.5058  0.5058  0.3935  0.3935  0.7030  0.6319  0.5185  0.5185  0.1997
  0.4727  0.0744  0.0744  0.0891  0.0891  0.0098  0.0149  0.0433  0.2771  0.2771
  0.3523  0.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75476150
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.20687349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20138667
  PAW double counting   =     10801.40055963   -10826.27466030
  entropy T*S    EENTRO =        -0.01352333
  eigenvalues    EBANDS =     -1574.94185865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.01579718 eV

  energy without entropy =     -238.00227384  energy(sigma->0) =     -238.00903551


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.9439: real time      1.9545
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     51.6004: real time     52.0441
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5383: real time      4.5799
    MIXING:  cpu time      0.2980: real time      0.2995
    --------------------------------------------
      LOOP:  cpu time     58.3865: real time     58.8840

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1274195E+00  (-0.9981300E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3514890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445508      0.000000     -0.684015 electrons x Angstroem
 Tr[quadrupol]     -1426.956206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179980 eV
 added-field ion interaction         16.443512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97273E+00    rms(broyden)= 0.97273E+00
  rms(prec ) = 0.11690E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0347
  3.0147  2.9409  2.9409  2.5409  2.5409  2.0320  2.0320  2.3006  2.3006  1.9134
  1.9134  1.3018  1.3018  0.8575  1.1244  1.1244  0.5138  0.5138  1.1371  1.0423
  1.0423  0.6528  0.6528  0.7721  0.7721  0.7825  0.5364  0.5152  0.5152  0.4610
  0.4610  0.4538  0.3423  0.3423  0.0853  0.0461  0.1164  0.1164  0.1706  0.1706
  0.0019  0.0299  0.0665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70806543
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.68116482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21848685
  PAW double counting   =     10802.68868693   -10827.56447483
  entropy T*S    EENTRO =        -0.01595963
  eigenvalues    EBANDS =     -1574.30642845
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.88837773 eV

  energy without entropy =     -237.87241809  energy(sigma->0) =     -237.88039791


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.9447: real time      1.9552
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7726: real time     48.1142
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5547: real time      4.5806
    MIXING:  cpu time      0.2993: real time      0.3007
    --------------------------------------------
      LOOP:  cpu time     54.5773: real time     54.9569

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4807942E-01  (-0.3117267E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3563243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445956      0.000000     -0.684227 electrons x Angstroem
 Tr[quadrupol]     -1427.621639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180091 eV
 added-field ion interaction         16.448608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89874E+00    rms(broyden)= 0.89874E+00
  rms(prec ) = 0.10836E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0202
  2.9457  2.9113  2.9113  2.4963  2.4963  2.0547  2.0547  2.1756  2.1756  1.9223
  1.9223  1.3484  1.3484  0.9022  1.2212  1.2212  1.1404  1.1404  1.0862  0.4745
  0.4745  0.7967  0.7967  0.7668  0.6533  0.6533  0.3555  0.3555  0.5670  0.5670
  0.5112  0.5112  0.3965  0.3965  0.2718  0.2718  0.2146  0.0809  0.0809  0.0983
  0.0007  0.0642  0.0279  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71304947
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.58221688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21981478
  PAW double counting   =     10803.13262568   -10828.00915402
  entropy T*S    EENTRO =        -0.01966593
  eigenvalues    EBANDS =     -1574.35916221
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.84029831 eV

  energy without entropy =     -237.82063238  energy(sigma->0) =     -237.83046534


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.9441: real time      1.9546
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6714: real time     45.0254
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5365: real time      4.5740
    MIXING:  cpu time      0.2873: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time     51.4453: real time     51.8496

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8610854E-01  (-0.7104413E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3523227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454692      0.000000     -0.688361 electrons x Angstroem
 Tr[quadrupol]     -1428.418631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182274 eV
 added-field ion interaction         16.547989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94605E+00    rms(broyden)= 0.94605E+00
  rms(prec ) = 0.11391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9935
  2.1995  3.2033  1.5007  2.2283  2.2283  2.5081  2.5081  2.2790  2.2790  2.0247
  2.0247  1.0911  1.0911  0.7843  0.7843  1.1213  1.1213  0.9168  0.9168  0.3092
  0.3092  0.6478  0.6478  0.6899  0.6214  0.6214  0.3540  0.3540  0.4627  0.4627
  0.3898  0.3898  0.1372  0.1372  0.1664  0.1235  0.0032  0.0047  0.0305  0.0682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81024807
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.75100698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21574708
  PAW double counting   =     10803.05322391   -10827.92977098
  entropy T*S    EENTRO =        -0.01773520
  eigenvalues    EBANDS =     -1574.37152354
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.92640684 eV

  energy without entropy =     -237.90867164  energy(sigma->0) =     -237.91753924


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.9426: real time      1.9551
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.8942: real time     46.2596
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5816: real time      4.6086
    MIXING:  cpu time      0.2720: real time      0.2733
    --------------------------------------------
      LOOP:  cpu time     52.6964: real time     53.1027

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.8474143E-01  (-0.1216574E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3410052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.482372      0.000000     -0.701459 electrons x Angstroem
 Tr[quadrupol]     -1429.346131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189277 eV
 added-field ion interaction         16.862866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97686E+00    rms(broyden)= 0.97686E+00
  rms(prec ) = 0.11794E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9801
  2.1924  3.1163  2.2023  2.2023  2.5216  2.3284  2.3284  2.3499  1.4853  1.9709
  1.9709  0.9913  0.9913  0.8588  0.8588  1.0147  1.0147  1.1575  1.1575  1.0190
  0.7340  0.5281  0.5281  0.5665  0.5665  0.5933  0.3437  0.4650  0.4650  0.2282
  0.2282  0.2616  0.2616  0.1807  0.1807  0.1336  0.0668  0.0668  0.0425  0.0026
  0.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.11812186
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.18485435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21112440
  PAW double counting   =     10803.14638389   -10828.02360495
  entropy T*S    EENTRO =        -0.01754732
  eigenvalues    EBANDS =     -1576.32518261
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.01114828 eV

  energy without entropy =     -237.99360095  energy(sigma->0) =     -238.00237461


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.9435: real time      1.9537
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.1886: real time     50.5619
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5409: real time      4.5673
    MIXING:  cpu time      0.2897: real time      0.2911
    --------------------------------------------
      LOOP:  cpu time     56.9686: real time     57.3800

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2518503E-01  (-0.6964303E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3445453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.479816      0.000000     -0.700250 electrons x Angstroem
 Tr[quadrupol]     -1429.350205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188625 eV
 added-field ion interaction         16.833789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95492E+00    rms(broyden)= 0.95492E+00
  rms(prec ) = 0.11530E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  2.2197  3.1197  2.2447  2.2447  2.4970  2.4970  1.4235  2.1615  2.1615  1.9516
  1.9516  1.0397  1.0397  0.8061  0.8061  0.6516  1.0217  1.0217  1.1351  1.1351
  1.0094  0.3653  0.7210  0.6442  0.6442  0.4756  0.4756  0.5847  0.2028  0.4632
  0.4632  0.3246  0.3246  0.3351  0.0438  0.0084  0.0088  0.0637  0.0637  0.1501
  0.1501  0.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.08969721
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.71527047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21372856
  PAW double counting   =     10803.22099131   -10828.09820620
  entropy T*S    EENTRO =        -0.01878785
  eigenvalues    EBANDS =     -1575.74252662
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.98596324 eV

  energy without entropy =     -237.96717540  energy(sigma->0) =     -237.97656932


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.9436: real time      1.9557
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.7946: real time     50.2022
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5693: real time      4.5992
    MIXING:  cpu time      0.2933: real time      0.2947
    --------------------------------------------
      LOOP:  cpu time     56.6069: real time     57.0579

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1793438E-01  (-0.8835104E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3515505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475300      0.000000     -0.698113 electrons x Angstroem
 Tr[quadrupol]     -1429.940152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187475 eV
 added-field ion interaction         16.782419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92010E+00    rms(broyden)= 0.92010E+00
  rms(prec ) = 0.11108E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9938
  2.3160  3.1586  2.6649  2.6649  2.2536  2.2536  2.2514  2.2514  1.6247  1.9092
  1.9092  1.2322  1.0789  1.0789  0.8142  0.8142  0.9663  0.9663  1.0509  1.0509
  0.9338  0.9338  0.3775  0.7786  0.7786  0.3053  0.3053  0.6386  0.4415  0.4415
  0.4475  0.4475  0.2343  0.2343  0.3111  0.3111  0.0155  0.0155  0.0072  0.0572
  0.0830  0.1345  0.1916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.03947666
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.58543054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22145020
  PAW double counting   =     10803.76580136   -10828.64361342
  entropy T*S    EENTRO =        -0.01978406
  eigenvalues    EBANDS =     -1573.81033987
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.96802886 eV

  energy without entropy =     -237.94824480  energy(sigma->0) =     -237.95813683


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.9450: real time      1.9559
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.5107: real time     48.9044
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5384: real time      4.5704
    MIXING:  cpu time      0.3096: real time      0.3122
    --------------------------------------------
      LOOP:  cpu time     55.3097: real time     55.7490

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.7005292E-02  (-0.4024644E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3517432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472992      0.000000     -0.697020 electrons x Angstroem
 Tr[quadrupol]     -1429.862725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186889 eV
 added-field ion interaction         16.756155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92163E+00    rms(broyden)= 0.92163E+00
  rms(prec ) = 0.11126E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9790
  2.3249  3.0926  2.6971  2.6971  2.2905  2.2905  1.5960  2.2295  2.2295  1.9026
  1.9026  1.1849  1.0153  1.0153  0.8405  0.8405  0.9610  0.9610  1.0171  1.0171
  1.0620  1.0620  0.3904  0.3805  0.3805  0.6729  0.6729  0.6164  0.6164  0.4537
  0.4537  0.3625  0.3625  0.3165  0.3165  0.1897  0.1897  0.1970  0.1379  0.0552
  0.0552  0.0098  0.0098  0.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.01379918
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.75863539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22300221
  PAW double counting   =     10803.84657353   -10828.72446296
  entropy T*S    EENTRO =        -0.01975518
  eigenvalues    EBANDS =     -1573.60595575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.96102357 eV

  energy without entropy =     -237.94126838  energy(sigma->0) =     -237.95114598


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.9432: real time      1.9544
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.8641: real time     43.1875
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5720: real time      4.6013
    MIXING:  cpu time      0.2793: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     49.6646: real time     50.0299

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.5381754E-02  (-0.6724420E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3529859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471818      0.000000     -0.696465 electrons x Angstroem
 Tr[quadrupol]     -1429.744501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186591 eV
 added-field ion interaction         16.742807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91941E+00    rms(broyden)= 0.91941E+00
  rms(prec ) = 0.11093E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9211
  3.1356  1.9423  2.1736  2.1736  2.2642  2.2642  2.1218  2.1218  1.4361  1.2686
  1.5356  1.5356  0.9466  0.9466  0.7883  0.8976  0.8976  0.8477  0.8477  0.6323
  0.6323  0.6562  0.6562  0.4518  0.4518  0.5575  0.5575  0.3318  0.3318  0.1310
  0.3516  0.1252  0.1252  0.2474  0.0017  0.0241  0.0241  0.1491  0.1491  0.1122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.00074878
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.64077672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22345850
  PAW double counting   =     10803.86006279   -10828.73797625
  entropy T*S    EENTRO =        -0.01958732
  eigenvalues    EBANDS =     -1573.70598239
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.95564182 eV

  energy without entropy =     -237.93605450  energy(sigma->0) =     -237.94584816


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.9488: real time      1.9594
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.9947: real time     45.3247
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5301: real time      4.5571
    MIXING:  cpu time      0.2782: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time     51.7578: real time     52.1267

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1122583E+00  (-0.2084615E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3637049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464386      0.000000     -0.692948 electrons x Angstroem
 Tr[quadrupol]     -1428.283883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184711 eV
 added-field ion interaction         16.658261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73029E+00    rms(broyden)= 0.73029E+00
  rms(prec ) = 0.89300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  3.1950  1.9420  1.6384  2.2694  2.2694  2.3080  2.3080  2.0433  2.0433  1.7701
  1.7701  1.2427  0.9940  0.9940  0.7839  0.6445  0.6445  1.0016  1.0016  0.7288
  0.7288  0.3989  0.3989  0.6835  0.6835  0.7210  0.5383  0.4716  0.3117  0.3117
  0.3525  0.1291  0.1390  0.1390  0.1964  0.1444  0.1010  0.1010  0.0361  0.0015
  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91808251
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.92988823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20462794
  PAW double counting   =     10803.05566127   -10827.93240620
  entropy T*S    EENTRO =        -0.01824156
  eigenvalues    EBANDS =     -1576.20563002
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.84338350 eV

  energy without entropy =     -237.82514193  energy(sigma->0) =     -237.83426271


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.9399: real time      1.9559
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6029: real time     48.9561
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5653: real time      4.5929
    MIXING:  cpu time      0.2843: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     55.3984: real time     55.7967

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3491230E-03  (-0.8044466E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3641010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463886      0.000000     -0.692712 electrons x Angstroem
 Tr[quadrupol]     -1428.636512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184585 eV
 added-field ion interaction         16.652571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72426E+00    rms(broyden)= 0.72426E+00
  rms(prec ) = 0.88650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  3.2145  2.7122  2.7122  1.8485  1.8485  2.2802  2.2802  2.0069  2.0069  1.2530
  1.2530  1.6778  1.6778  0.9488  0.9488  1.2120  0.6863  0.6863  0.5734  0.7037
  0.7037  0.7861  0.7861  0.7425  0.7425  0.2136  0.5349  0.5349  0.4913  0.4913
  0.3272  0.3272  0.3633  0.1518  0.0762  0.0762  0.1122  0.1122  0.0472  0.0472
  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91251886
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.13345260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20208752
  PAW double counting   =     10802.60034412   -10827.47700289
  entropy T*S    EENTRO =        -0.01792271
  eigenvalues    EBANDS =     -1575.99471572
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.84373262 eV

  energy without entropy =     -237.82580991  energy(sigma->0) =     -237.83477126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.9542: real time      1.9648
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2791: real time     45.6345
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5472: real time      4.5760
    MIXING:  cpu time      0.2984: real time      0.3002
    --------------------------------------------
      LOOP:  cpu time     52.0850: real time     52.4814

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1229935E-01  (-0.5908047E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3645435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466095      0.000000     -0.693757 electrons x Angstroem
 Tr[quadrupol]     -1427.107678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185143 eV
 added-field ion interaction         16.677701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73810E+00    rms(broyden)= 0.73810E+00
  rms(prec ) = 0.90182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9618
  3.2828  2.7849  2.7849  2.0261  2.0261  2.3682  2.3682  1.9237  1.9237  1.3541
  1.6924  1.6924  1.0763  1.0763  0.8391  1.2151  0.6778  0.6778  0.4796  0.4332
  0.4332  0.7107  0.7107  0.7329  0.7329  0.7844  0.7844  0.5658  0.5658  0.5055
  0.5055  0.3514  0.3514  0.3446  0.1363  0.0640  0.1114  0.1114  0.0630  0.0423
  0.0423  0.0033  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93709050
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.07158420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20226553
  PAW double counting   =     10802.14993584   -10827.02611825
  entropy T*S    EENTRO =        -0.01886942
  eigenvalues    EBANDS =     -1577.09316277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.85603197 eV

  energy without entropy =     -237.83716255  energy(sigma->0) =     -237.84659726


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9758
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     53.8451: real time     54.2679
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5654: real time      4.5977
    MIXING:  cpu time      0.3047: real time      0.3065
    --------------------------------------------
      LOOP:  cpu time     60.6880: real time     61.1555

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2388238E-01  (-0.7009365E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3641464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471118      0.000000     -0.696134 electrons x Angstroem
 Tr[quadrupol]     -1427.096655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186413 eV
 added-field ion interaction         16.734836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74042E+00    rms(broyden)= 0.74042E+00
  rms(prec ) = 0.90448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9600
  3.2320  2.8521  2.8521  1.9296  1.9296  2.3644  2.3644  1.8811  1.8811  1.3438
  1.4448  1.4448  0.8365  0.8365  1.3775  0.9942  0.9942  0.9811  0.9811  0.6013
  0.6013  1.0423  0.6505  0.6505  0.7871  0.7871  0.7734  0.2970  0.2970  0.4228
  0.4228  0.5164  0.4838  0.4838  0.1261  0.1261  0.2571  0.0881  0.0881  0.1241
  0.0623  0.0229  0.0024  0.0050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99295531
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.58781711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20129777
  PAW double counting   =     10802.08493883   -10826.96120557
  entropy T*S    EENTRO =        -0.01897516
  eigenvalues    EBANDS =     -1577.65551920
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.87991434 eV

  energy without entropy =     -237.86093918  energy(sigma->0) =     -237.87042676


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.9638: real time      1.9742
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.1542: real time     46.5279
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5513: real time      4.5781
    MIXING:  cpu time      0.2871: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     52.9623: real time     53.3748

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1436036E-01  (-0.1148486E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3642605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476031      0.000000     -0.698459 electrons x Angstroem
 Tr[quadrupol]     -1426.598409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187661 eV
 added-field ion interaction         16.790735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74366E+00    rms(broyden)= 0.74366E+00
  rms(prec ) = 0.90811E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9453
  3.4227  3.4227  2.6622  1.7402  1.7402  2.0095  2.0095  1.5812  1.3299  1.7989
  1.7989  1.0345  1.0345  1.3497  1.3497  0.8361  0.9513  0.9513  0.7054  0.7054
  0.7213  0.7213  0.5499  0.4755  0.4755  0.4749  0.2733  0.2733  0.2599  0.2599
  0.1903  0.1356  0.1356  0.1185  0.1185  0.0667  0.0667  0.0018  0.0047  0.0555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04760669
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.87312041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20428483
  PAW double counting   =     10802.21386481   -10827.09041270
  entropy T*S    EENTRO =        -0.01916295
  eigenvalues    EBANDS =     -1578.44174578
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.89427470 eV

  energy without entropy =     -237.87511176  energy(sigma->0) =     -237.88469323


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.9459: real time      1.9565
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.0855: real time     47.4657
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5676: real time      4.5955
    MIXING:  cpu time      0.2739: real time      0.2753
    --------------------------------------------
      LOOP:  cpu time     53.8790: real time     54.2992

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2007205E-01  (-0.7973220E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3628998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475447      0.000000     -0.698182 electrons x Angstroem
 Tr[quadrupol]     -1426.119290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187512 eV
 added-field ion interaction         16.784088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77133E+00    rms(broyden)= 0.77133E+00
  rms(prec ) = 0.93992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9194
  3.9683  2.9185  2.2037  2.4124  1.6134  1.6134  2.0039  2.0039  1.8393  1.8393
  1.0884  1.3386  1.3386  0.9634  0.9634  0.9107  0.9107  0.4675  0.4675  0.7555
  0.7555  0.7047  0.7047  0.3297  0.2658  0.5103  0.4420  0.4420  0.4569  0.2220
  0.2220  0.2495  0.2495  0.1034  0.1391  0.0046  0.0024  0.0266  0.0729  0.0729
  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04110797
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.05068182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21573605
  PAW double counting   =     10802.04901306   -10826.92550069
  entropy T*S    EENTRO =        -0.02018779
  eigenvalues    EBANDS =     -1576.28824434
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.91434675 eV

  energy without entropy =     -237.89415897  energy(sigma->0) =     -237.90425286


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.9475: real time      1.9578
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     45.8961: real time     46.2610
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5431: real time      4.5685
    MIXING:  cpu time      0.2887: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time     52.6812: real time     53.0833

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.8242938E-02  (-0.2399657E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3636019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475429      0.000000     -0.698174 electrons x Angstroem
 Tr[quadrupol]     -1425.755303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187508 eV
 added-field ion interaction         16.783883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74925E+00    rms(broyden)= 0.74925E+00
  rms(prec ) = 0.91492E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9696
  3.9146  2.7248  2.8885  2.3972  2.1258  2.1258  1.5884  1.4017  1.4017  1.8404
  1.8404  1.0635  1.0635  1.1082  1.1082  1.3439  1.3439  0.9916  0.9916  0.8678
  0.7609  0.7609  0.5939  0.5939  0.6105  0.4844  0.4400  0.4400  0.2421  0.2421
  0.2236  0.2479  0.2479  0.1183  0.1183  0.1335  0.1335  0.0046  0.0022  0.0676
  0.0676  0.0580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04090766
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.88539631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20844761
  PAW double counting   =     10801.91981719   -10826.79613513
  entropy T*S    EENTRO =        -0.01944586
  eigenvalues    EBANDS =     -1577.43870978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.90610382 eV

  energy without entropy =     -237.88665796  energy(sigma->0) =     -237.89638089


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.9609: real time      1.9841
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.3161: real time     45.6863
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5340: real time      4.5698
    MIXING:  cpu time      0.2950: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     52.1122: real time     52.5429

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2060026E+00  (-0.1273922E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3672856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452315      0.000000     -0.687236 electrons x Angstroem
 Tr[quadrupol]     -1424.877318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181679 eV
 added-field ion interaction         16.520949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69297E+00    rms(broyden)= 0.69297E+00
  rms(prec ) = 0.85168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9736
  3.0426  3.8846  2.9124  1.9752  2.3259  2.1022  2.1022  1.5527  1.8923  1.8923
  1.0483  0.9875  0.9875  1.0693  1.0693  1.3029  1.3029  0.9809  0.9809  0.8470
  0.8470  0.8157  0.7977  0.4406  0.4406  0.5470  0.5470  0.2250  0.2250  0.5042
  0.4751  0.4541  0.3179  0.2884  0.1866  0.1866  0.0153  0.0153  0.0000  0.0679
  0.0679  0.0701  0.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78380275
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.72436470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19315931
  PAW double counting   =     10801.84293745   -10826.71904146
  entropy T*S    EENTRO =        -0.01907873
  eigenvalues    EBANDS =     -1578.12192670
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.70010126 eV

  energy without entropy =     -237.68102253  energy(sigma->0) =     -237.69056190


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.9744: real time      1.9852
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.8810: real time     53.2962
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5234: real time      4.5516
    MIXING:  cpu time      0.3095: real time      0.3111
    --------------------------------------------
      LOOP:  cpu time     59.6943: real time     60.1502

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.7004805E-01  (-0.2222884E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3776449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445137      0.000000     -0.683839 electrons x Angstroem
 Tr[quadrupol]     -1424.283220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179887 eV
 added-field ion interaction         16.439288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62398E+00    rms(broyden)= 0.62398E+00
  rms(prec ) = 0.77048E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  3.8282  2.8223  1.9685  2.2139  2.2139  2.4665  2.3078  2.3078  1.5874  1.5874
  1.3258  1.8022  1.8022  1.0702  1.0702  1.2537  0.5539  0.5539  0.8863  0.8863
  0.9645  0.9645  0.5814  0.5814  0.7927  0.7927  0.3483  0.3483  0.2171  0.5142
  0.5142  0.4589  0.4589  0.4516  0.2034  0.2034  0.0501  0.0025  0.0041  0.0731
  0.0731  0.0448  0.0803  0.0803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70393350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.28018956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19055263
  PAW double counting   =     10801.92504634   -10826.80135090
  entropy T*S    EENTRO =        -0.02139310
  eigenvalues    EBANDS =     -1578.41106293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63005321 eV

  energy without entropy =     -237.60866012  energy(sigma->0) =     -237.61935666


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9861
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     51.0758: real time     51.5576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5557: real time      4.5824
    MIXING:  cpu time      0.2866: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     57.9005: real time     58.4212

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6203835E-01  (-0.4199970E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3620337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449693      0.000000     -0.685996 electrons x Angstroem
 Tr[quadrupol]     -1423.892978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181023 eV
 added-field ion interaction         16.491122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70395E+00    rms(broyden)= 0.70395E+00
  rms(prec ) = 0.86551E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9421
  3.2235  2.0226  2.0226  2.7074  2.5389  2.5389  2.3520  2.1186  1.2073  1.6952
  1.6952  0.9936  0.9936  0.9456  0.9456  0.5666  0.5666  1.0052  1.0052  0.7384
  0.7384  0.5573  0.5573  0.4290  0.4290  0.5505  0.5505  0.3881  0.3881  0.4112
  0.1429  0.1429  0.1464  0.1033  0.1033  0.0647  0.0647  0.0007  0.0221  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75463167
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.53261387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18363456
  PAW double counting   =     10801.41648450   -10826.29224986
  entropy T*S    EENTRO =        -0.01869091
  eigenvalues    EBANDS =     -1579.26769846
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.69209157 eV

  energy without entropy =     -237.67340065  energy(sigma->0) =     -237.68274611


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9925
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.5439: real time     46.8913
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5183: real time      4.5433
    MIXING:  cpu time      0.2737: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     53.3240: real time     53.7081

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8760998E-01  (-0.2009371E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3915165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.434857      0.000000     -0.678975 electrons x Angstroem
 Tr[quadrupol]     -1423.762969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177337 eV
 added-field ion interaction         16.322349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57202E+00    rms(broyden)= 0.57202E+00
  rms(prec ) = 0.70147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9388
  3.1036  3.1036  2.2434  2.5243  2.5243  2.3783  1.9645  1.9645  2.0367  1.3061
  1.0454  1.0454  0.8849  0.8849  0.8275  0.8275  0.9968  0.9968  0.5474  0.5474
  0.8009  0.8009  0.5925  0.5925  0.6022  0.6022  0.5489  0.4111  0.3860  0.3860
  0.1747  0.1901  0.1901  0.0908  0.0908  0.0822  0.0822  0.0831  0.0227  0.0008
  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.58954427
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.57238679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18365072
  PAW double counting   =     10802.06209536   -10826.93779292
  entropy T*S    EENTRO =        -0.02174685
  eigenvalues    EBANDS =     -1579.97225616
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60448158 eV

  energy without entropy =     -237.58273473  energy(sigma->0) =     -237.59360815


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.9903: real time      2.0023
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1596: real time     47.5246
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5604: real time      4.5934
    MIXING:  cpu time      0.2822: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     53.9985: real time     54.4105

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1980531E+00  (-0.3474909E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3618459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467088      0.000000     -0.694227 electrons x Angstroem
 Tr[quadrupol]     -1422.771721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185394 eV
 added-field ion interaction         16.688994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71617E+00    rms(broyden)= 0.71617E+00
  rms(prec ) = 0.87882E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9334
  2.0491  2.9898  2.5244  2.5244  2.4676  2.4676  1.9479  1.9479  1.3093  1.8591
  1.0980  1.0980  1.0952  1.0952  0.9328  0.9328  0.6059  0.6059  1.0172  1.0172
  0.9080  0.9080  0.6077  0.6077  0.6848  0.6848  0.4165  0.4165  0.5497  0.4072
  0.4072  0.3959  0.0931  0.0759  0.0759  0.1083  0.1083  0.0815  0.0428  0.0153
  0.0010  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94813302
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.58771832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17449886
  PAW double counting   =     10801.59810215   -10826.47329277
  entropy T*S    EENTRO =        -0.01839240
  eigenvalues    EBANDS =     -1582.50827606
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.80253471 eV

  energy without entropy =     -237.78414231  energy(sigma->0) =     -237.79333851


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.9833: real time      1.9960
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.4268: real time     44.7848
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5230: real time      4.5490
    MIXING:  cpu time      0.2989: real time      0.3004
    --------------------------------------------
      LOOP:  cpu time     51.2379: real time     51.6362

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1072142E+00  (-0.8928742E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3634954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445361      0.000000     -0.683945 electrons x Angstroem
 Tr[quadrupol]     -1424.155984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179943 eV
 added-field ion interaction         16.441835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70682E+00    rms(broyden)= 0.70682E+00
  rms(prec ) = 0.86772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9446
  3.2997  2.3481  2.6591  2.6591  2.5203  2.5203  1.4416  1.7703  1.7703  1.1158
  1.1158  1.0237  1.0237  1.3409  1.3409  1.1385  1.1196  1.1196  0.6533  0.6533
  0.6843  0.6843  0.7120  0.7120  0.7019  0.7019  0.4924  0.4924  0.5289  0.4591
  0.3858  0.3858  0.3639  0.1435  0.0822  0.0822  0.1061  0.1061  0.0663  0.0663
  0.0210  0.0017  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70642516
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.55432177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17350977
  PAW double counting   =     10801.74913672   -10826.62424473
  entropy T*S    EENTRO =        -0.01902509
  eigenvalues    EBANDS =     -1580.19121137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.69532049 eV

  energy without entropy =     -237.67629541  energy(sigma->0) =     -237.68580795


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.9874: real time      1.9984
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     46.5881: real time     46.9360
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5079: real time      4.5337
    MIXING:  cpu time      0.3019: real time      0.3034
    --------------------------------------------
      LOOP:  cpu time     53.3930: real time     53.7792

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1518987E+00  (-0.2336562E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4051001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418768      0.000000     -0.671362 electrons x Angstroem
 Tr[quadrupol]     -1424.236629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173383 eV
 added-field ion interaction         16.139334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49843E+00    rms(broyden)= 0.49843E+00
  rms(prec ) = 0.61285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9442
  3.1974  2.6039  2.6039  2.6731  2.6731  1.8734  1.5012  1.5012  1.7947  1.7947
  1.0023  1.1069  1.1069  1.3757  1.3757  1.1350  1.1350  1.1280  0.6063  0.6063
  0.7891  0.7891  0.6994  0.6994  0.7641  0.7641  0.4636  0.4636  0.5599  0.5599
  0.3903  0.3903  0.3636  0.2634  0.2634  0.1691  0.1035  0.0544  0.0544  0.0596
  0.0596  0.0210  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41048448
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.06631861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18069291
  PAW double counting   =     10802.22462647   -10827.10029486
  entropy T*S    EENTRO =        -0.02052816
  eigenvalues    EBANDS =     -1578.23649479
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54342178 eV

  energy without entropy =     -237.52289361  energy(sigma->0) =     -237.53315769


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.9736: real time      1.9848
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.8088: real time     46.1600
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.5039: real time      4.5307
    MIXING:  cpu time      0.2860: real time      0.2877
    --------------------------------------------
      LOOP:  cpu time     52.5797: real time     52.9706

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8354226E-02  (-0.3395956E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4061173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412480      0.000000     -0.668386 electrons x Angstroem
 Tr[quadrupol]     -1424.689837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171849 eV
 added-field ion interaction         16.067797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49515E+00    rms(broyden)= 0.49515E+00
  rms(prec ) = 0.60885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9346
  3.2772  1.8976  2.5991  2.5150  2.5150  2.1932  2.1932  1.2020  1.2020  1.2378
  1.2378  1.4453  1.4453  1.2332  1.2332  1.0566  0.8930  0.8930  0.6472  0.6472
  0.8279  0.4605  0.4605  0.6493  0.6493  0.4597  0.4597  0.4035  0.3116  0.3116
  0.2521  0.1323  0.1727  0.0687  0.0687  0.0372  0.0372  0.0414  0.0167  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34048023
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.00282020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18719440
  PAW double counting   =     10802.67026320   -10827.54696073
  entropy T*S    EENTRO =        -0.02046643
  eigenvalues    EBANDS =     -1576.22716881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53506755 eV

  energy without entropy =     -237.51460112  energy(sigma->0) =     -237.52483433


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.9689: real time      1.9798
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.9638: real time     49.3321
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5478: real time      4.5764
    MIXING:  cpu time      0.2735: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     55.7599: real time     56.1690

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3900440E-01  (-0.6816483E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3991010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411271      0.000000     -0.667814 electrons x Angstroem
 Tr[quadrupol]     -1425.704078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171555 eV
 added-field ion interaction         16.054051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54640E+00    rms(broyden)= 0.54640E+00
  rms(prec ) = 0.66765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9530
  3.2281  2.5853  2.5853  2.4720  2.2294  2.2294  1.7816  1.5250  1.5250  1.3753
  1.3753  1.2912  1.2912  1.4476  1.4476  0.9678  1.0178  1.0178  0.8557  0.5465
  0.5465  0.6780  0.6780  0.6061  0.6061  0.4593  0.4593  0.4497  0.3902  0.3902
  0.2297  0.2297  0.1154  0.1407  0.0499  0.0499  0.0701  0.0701  0.0421  0.0177
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32702867
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.07360898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18635823
  PAW double counting   =     10802.78371450   -10827.66080577
  entropy T*S    EENTRO =        -0.02075891
  eigenvalues    EBANDS =     -1574.18041050
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57407195 eV

  energy without entropy =     -237.55331304  energy(sigma->0) =     -237.56369250


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9761
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.0476: real time     51.4588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4921: real time      4.5231
    MIXING:  cpu time      0.2888: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     57.8005: real time     58.2547

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.8322013E-02  (-0.3243815E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4006855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409776      0.000000     -0.667107 electrons x Angstroem
 Tr[quadrupol]     -1425.883890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171192 eV
 added-field ion interaction         16.037044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53487E+00    rms(broyden)= 0.53487E+00
  rms(prec ) = 0.65428E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9364
  3.0868  1.7982  2.6105  2.6105  2.6043  2.2939  2.2939  1.2341  1.2341  1.3141
  1.3141  1.3465  1.3465  0.7875  0.7875  1.3303  1.3303  0.9658  0.9658  1.0041
  1.0041  0.8562  0.4858  0.4858  0.5097  0.5097  0.5186  0.5186  0.4754  0.4754
  0.2698  0.2698  0.2188  0.1018  0.1018  0.0577  0.0577  0.0506  0.0506  0.0388
  0.0101  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31038453
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.26094291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18627835
  PAW double counting   =     10802.81032437   -10827.68744267
  entropy T*S    EENTRO =        -0.02071060
  eigenvalues    EBANDS =     -1573.96805179
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56574994 eV

  energy without entropy =     -237.54503933  energy(sigma->0) =     -237.55539463


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.9647: real time      1.9767
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8258: real time     44.1932
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5032: real time      4.5358
    MIXING:  cpu time      0.2931: real time      0.2950
    --------------------------------------------
      LOOP:  cpu time     50.5927: real time     51.0068

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1069975E-02  (-0.7086554E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4005154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409925      0.000000     -0.667177 electrons x Angstroem
 Tr[quadrupol]     -1425.877916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171228 eV
 added-field ion interaction         16.038735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53597E+00    rms(broyden)= 0.53597E+00
  rms(prec ) = 0.65557E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9381
  2.7261  2.7261  2.8843  2.7253  1.8201  2.2769  2.2769  1.5511  1.5511  1.3455
  1.3455  1.3845  1.3845  0.8555  1.3075  1.3075  0.9747  0.9747  0.9278  0.9278
  0.8599  0.5002  0.6166  0.6166  0.4700  0.4700  0.5211  0.5211  0.4837  0.4837
  0.3338  0.3338  0.1382  0.0955  0.1534  0.1534  0.0508  0.0508  0.0770  0.0770
  0.0178  0.0012  0.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31203983
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.25756062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18621456
  PAW double counting   =     10802.80237669   -10827.67948425
  entropy T*S    EENTRO =        -0.02071621
  eigenvalues    EBANDS =     -1573.97410071
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56681991 eV

  energy without entropy =     -237.54610370  energy(sigma->0) =     -237.55646181


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9786
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8744: real time     47.2201
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5180: real time      4.5502
    MIXING:  cpu time      0.3093: real time      0.3112
    --------------------------------------------
      LOOP:  cpu time     53.6730: real time     54.0661

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1218729E-01  (-0.3873724E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3967163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411081      0.000000     -0.667724 electrons x Angstroem
 Tr[quadrupol]     -1426.034257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171509 eV
 added-field ion interaction         16.051886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56314E+00    rms(broyden)= 0.56314E+00
  rms(prec ) = 0.68696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9755
  2.5403  3.0324  2.8552  2.8552  1.5783  2.5095  2.2598  2.2598  1.3293  1.5450
  1.5450  1.2193  1.2193  1.5071  1.5071  0.7569  0.7569  1.2235  1.2235  0.8680
  0.8680  0.4926  0.4926  0.6744  0.6744  0.6899  0.6899  0.6023  0.6023  0.4957
  0.4257  0.3813  0.3813  0.0673  0.0673  0.0534  0.0534  0.0335  0.0013  0.0406
  0.0794  0.1529  0.1529  0.1568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32490954
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.66729359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19081147
  PAW double counting   =     10803.13326132   -10828.01090746
  entropy T*S    EENTRO =        -0.02061170
  eigenvalues    EBANDS =     -1573.59358759
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57900720 eV

  energy without entropy =     -237.55839550  energy(sigma->0) =     -237.56870135


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.9430: real time      1.9558
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.7905: real time     47.1455
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5092: real time      4.5371
    MIXING:  cpu time      0.2825: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     53.5320: real time     53.9294

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.6510863E-01  (-0.3541189E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4080187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394860      0.000000     -0.660049 electrons x Angstroem
 Tr[quadrupol]     -1426.451471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167588 eV
 added-field ion interaction         15.867366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48608E+00    rms(broyden)= 0.48608E+00
  rms(prec ) = 0.59774E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9409
  3.2846  2.0664  2.6187  2.6187  2.4434  1.5952  2.0181  2.0181  1.3275  1.3275
  1.0769  1.4397  1.1376  1.1376  0.6467  0.6467  0.9882  0.9882  1.0105  1.0105
  0.7036  0.7036  0.7473  0.7473  0.3946  0.4349  0.4349  0.4259  0.3549  0.3549
  0.1980  0.2427  0.1597  0.0737  0.0737  0.0676  0.0676  0.0383  0.0015  0.0105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14431055
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.95573075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20827178
  PAW double counting   =     10803.88343874   -10828.76206356
  entropy T*S    EENTRO =        -0.02009142
  eigenvalues    EBANDS =     -1571.07644471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51389857 eV

  energy without entropy =     -237.49380715  energy(sigma->0) =     -237.50385286


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.9330: real time      1.9448
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.3278: real time     49.8719
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4976: real time      4.5256
    MIXING:  cpu time      0.2783: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     56.0425: real time     56.6278

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5873413E-01  (-0.1503879E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4177046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.369693      0.000000     -0.648139 electrons x Angstroem
 Tr[quadrupol]     -1429.726502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161595 eV
 added-field ion interaction         15.581067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42915E+00    rms(broyden)= 0.42915E+00
  rms(prec ) = 0.53207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9355
  2.9890  2.9890  2.8151  2.0929  2.3469  1.4919  1.8466  1.8466  1.3904  1.3904
  1.1737  1.3954  1.2045  1.2045  0.9815  0.9815  0.8409  0.8409  0.4512  0.4512
  0.4868  0.4868  0.6864  0.6864  0.7036  0.7036  0.7201  0.7201  0.5330  0.5330
  0.3538  0.3538  0.1552  0.1552  0.0788  0.0788  0.0738  0.0738  0.0416  0.0057
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86400488
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81148.05294084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24038992
  PAW double counting   =     10804.87649788   -10829.75558115
  entropy T*S    EENTRO =        -0.01943773
  eigenvalues    EBANDS =     -1565.67250820
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45516444 eV

  energy without entropy =     -237.43572670  energy(sigma->0) =     -237.44544557


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.9342: real time      1.9458
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.3379: real time     51.7201
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5578: real time      4.5871
    MIXING:  cpu time      0.2808: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     58.1163: real time     58.5413

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6871416E-01  (-0.2715213E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4094149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379694      0.000000     -0.652872 electrons x Angstroem
 Tr[quadrupol]     -1430.883104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163964 eV
 added-field ion interaction         15.694839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49057E+00    rms(broyden)= 0.49057E+00
  rms(prec ) = 0.60181E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9449
  2.2036  2.9727  2.9727  2.6541  1.6330  2.1794  2.1794  2.2447  1.4118  1.4118
  1.1097  1.2089  1.2089  1.2973  1.2973  1.1501  1.1501  0.6122  0.6122  0.4432
  0.6222  0.6222  0.7313  0.7313  0.7525  0.7525  0.6581  0.6581  0.1866  0.1866
  0.4054  0.3507  0.3507  0.1907  0.1907  0.0678  0.0678  0.0805  0.0805  0.0413
  0.0008  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97540796
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81148.43633775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.23510902
  PAW double counting   =     10804.28464780   -10829.16262392
  entropy T*S    EENTRO =        -0.01983918
  eigenvalues    EBANDS =     -1565.46465332
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52387859 eV

  energy without entropy =     -237.50403941  energy(sigma->0) =     -237.51395900


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.9332: real time      1.9437
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.6871: real time     48.0911
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5194: real time      4.5514
    MIXING:  cpu time      0.3010: real time      0.3028
    --------------------------------------------
      LOOP:  cpu time     54.4467: real time     54.8950

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9978780E-02  (-0.2381888E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4095682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379397      0.000000     -0.652731 electrons x Angstroem
 Tr[quadrupol]     -1430.577298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163893 eV
 added-field ion interaction         15.691458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49006E+00    rms(broyden)= 0.49006E+00
  rms(prec ) = 0.60121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9619
  3.0076  3.0076  2.6860  1.8655  2.3310  2.3310  2.2008  1.5537  1.7198  1.7198
  1.1192  0.9765  0.9765  1.3199  1.3199  1.0143  1.0143  1.2387  1.0616  1.0616
  0.9346  0.4504  0.7424  0.6448  0.6448  0.4161  0.4161  0.6550  0.4679  0.4679
  0.4412  0.4412  0.2188  0.2188  0.1877  0.1877  0.0454  0.0454  0.0758  0.0758
  0.0008  0.0341  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97209788
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81148.06198433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.23489933
  PAW double counting   =     10804.36972426   -10829.24789884
  entropy T*S    EENTRO =        -0.01983787
  eigenvalues    EBANDS =     -1565.82531105
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51389981 eV

  energy without entropy =     -237.49406194  energy(sigma->0) =     -237.50398088


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.9411: real time      1.9528
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.3117: real time     48.7210
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5435: real time      4.5714
    MIXING:  cpu time      0.3025: real time      0.3041
    --------------------------------------------
      LOOP:  cpu time     55.1054: real time     55.5559

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.6224162E-01  (-0.6871910E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4171394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.382602      0.000000     -0.654248 electrons x Angstroem
 Tr[quadrupol]     -1428.483908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164656 eV
 added-field ion interaction         15.727921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44390E+00    rms(broyden)= 0.44390E+00
  rms(prec ) = 0.54670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9878
  3.4374  3.4374  2.7307  2.4111  2.4111  1.8764  1.5887  2.3619  1.7197  1.7197
  1.0904  1.1551  1.1551  1.6855  1.5030  1.5030  1.0725  1.0725  0.5292  0.7486
  0.7486  0.2811  0.2811  0.7085  0.7085  0.7331  0.3151  0.3151  0.4806  0.4806
  0.5679  0.5145  0.5145  0.4646  0.3740  0.2045  0.2045  0.0738  0.0738  0.0756
  0.0756  0.0486  0.0016  0.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.00779843
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.71844837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21704766
  PAW double counting   =     10804.25039669   -10829.12904202
  entropy T*S    EENTRO =        -0.02043680
  eigenvalues    EBANDS =     -1570.12338459
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45165820 eV

  energy without entropy =     -237.43122140  energy(sigma->0) =     -237.44143980


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9754
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2336: real time     49.6203
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5076: real time      4.5353
    MIXING:  cpu time      0.2886: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time     56.0000: real time     56.4269

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4917763E-01  (-0.3490520E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4519179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373936      0.000000     -0.650147 electrons x Angstroem
 Tr[quadrupol]     -1427.383506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162598 eV
 added-field ion interaction         15.629338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31451E+00    rms(broyden)= 0.31451E+00
  rms(prec ) = 0.37933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9512
  2.9417  2.9417  2.9731  1.9885  2.3320  2.3320  1.4233  1.4233  1.6847  1.0396
  1.3637  1.3637  0.9631  0.9631  1.3395  1.0785  1.0785  1.0454  1.0454  0.5068
  0.5068  0.7210  0.7210  0.3873  0.6987  0.6987  0.4986  0.4986  0.3195  0.3195
  0.1863  0.1863  0.0880  0.0880  0.1370  0.1178  0.0331  0.0034  0.0000  0.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91127279
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.96477377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19253877
  PAW double counting   =     10803.26436059   -10828.14175087
  entropy T*S    EENTRO =        -0.01816228
  eigenvalues    EBANDS =     -1574.71037661
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40248057 eV

  energy without entropy =     -237.38431829  energy(sigma->0) =     -237.39339943


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.9633: real time      1.9748
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.1727: real time     46.5675
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5508: real time      4.5781
    MIXING:  cpu time      0.2687: real time      0.2700
    --------------------------------------------
      LOOP:  cpu time     52.9618: real time     53.3967

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1918323E-01  (-0.2478010E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4418173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381483      0.000000     -0.653719 electrons x Angstroem
 Tr[quadrupol]     -1427.065558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164389 eV
 added-field ion interaction         15.715192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37347E+00    rms(broyden)= 0.37347E+00
  rms(prec ) = 0.44977E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9804
  3.2493  2.7155  2.7155  2.6209  2.6209  2.5511  1.7616  1.4791  1.4791  1.8661
  1.4442  1.4442  0.8556  0.8556  1.0716  1.0716  1.2589  1.2013  0.4654  0.4992
  0.4992  0.7397  0.7397  0.6889  0.6889  0.5508  0.5296  0.5296  0.2768  0.2768
  0.1762  0.3163  0.2297  0.2297  0.2097  0.1070  0.1070  0.0323  0.0205  0.0205
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99533547
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.70123434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19485517
  PAW double counting   =     10803.85844847   -10828.73679927
  entropy T*S    EENTRO =        -0.01952810
  eigenvalues    EBANDS =     -1576.07715201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42166380 eV

  energy without entropy =     -237.40213570  energy(sigma->0) =     -237.41189975


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.9623: real time      1.9727
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.1452: real time     53.5495
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5143: real time      4.5463
    MIXING:  cpu time      0.2887: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     59.9163: real time     60.3647

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.9237647E-03  (-0.1155004E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4423314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381678      0.000000     -0.653811 electrons x Angstroem
 Tr[quadrupol]     -1427.059009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164436 eV
 added-field ion interaction         15.717403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37027E+00    rms(broyden)= 0.37027E+00
  rms(prec ) = 0.44590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  3.2494  2.7682  2.7682  2.5495  2.5495  2.5618  1.7671  1.5101  1.5101  1.8558
  1.4733  1.4733  0.8272  0.8272  1.3066  1.2443  0.9703  0.9703  0.4670  0.8470
  0.5337  0.5337  0.6663  0.6663  0.6307  0.5765  0.5765  0.5281  0.2241  0.2241
  0.1675  0.3187  0.2249  0.2249  0.2094  0.1411  0.1411  0.0004  0.0192  0.0192
  0.0291  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99750009
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.57980498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19432117
  PAW double counting   =     10803.83664818   -10828.71498087
  entropy T*S    EENTRO =        -0.01944363
  eigenvalues    EBANDS =     -1576.19939078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42074003 eV

  energy without entropy =     -237.40129641  energy(sigma->0) =     -237.41101822


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.9638: real time      1.9750
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.3102: real time     48.6667
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5302: real time      4.5570
    MIXING:  cpu time      0.2937: real time      0.2957
    --------------------------------------------
      LOOP:  cpu time     55.1043: real time     55.5008

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1762809E-01  (-0.3043107E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4525559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375384      0.000000     -0.650832 electrons x Angstroem
 Tr[quadrupol]     -1427.325610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162941 eV
 added-field ion interaction         15.645808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31823E+00    rms(broyden)= 0.31823E+00
  rms(prec ) = 0.38275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9765
  3.2902  2.7392  2.7392  2.6215  2.6215  2.5192  1.7516  2.0002  1.3890  1.3890
  1.4375  1.4375  0.9058  0.9058  1.1196  1.1196  1.2801  0.6739  0.6739  1.1917
  0.4691  0.8476  0.7916  0.7916  0.7066  0.7066  0.6531  0.2741  0.4932  0.4932
  0.4424  0.2466  0.2466  0.3157  0.1379  0.1379  0.1717  0.0936  0.0936  0.0397
  0.0150  0.0150  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92739949
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.89583096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19505074
  PAW double counting   =     10803.82277804   -10828.70106717
  entropy T*S    EENTRO =        -0.01835859
  eigenvalues    EBANDS =     -1575.79749429
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40311194 eV

  energy without entropy =     -237.38475335  energy(sigma->0) =     -237.39393265


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.9510: real time      1.9626
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.3063: real time     48.6776
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4870: real time      4.5172
    MIXING:  cpu time      0.3108: real time      0.3123
    --------------------------------------------
      LOOP:  cpu time     55.0610: real time     55.4758

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1390169E-01  (-0.1042289E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4634597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.369807      0.000000     -0.648193 electrons x Angstroem
 Tr[quadrupol]     -1427.637003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161622 eV
 added-field ion interaction         15.582366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26700E+00    rms(broyden)= 0.26700E+00
  rms(prec ) = 0.32034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9923
  3.2096  3.2096  3.1353  2.5275  2.5275  2.4134  1.7647  1.9809  1.4187  1.4187
  1.5042  1.5042  1.0233  1.2134  1.2134  1.3320  1.0547  1.0547  1.0330  0.5567
  0.5567  0.3998  0.3998  0.5440  0.5440  0.6472  0.6472  0.6889  0.6889  0.6554
  0.6053  0.5390  0.3801  0.2332  0.2332  0.1225  0.2248  0.1939  0.0936  0.0936
  0.0280  0.0237  0.0237  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86527687
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.41246499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19696435
  PAW double counting   =     10803.83944230   -10828.71772116
  entropy T*S    EENTRO =        -0.01672621
  eigenvalues    EBANDS =     -1575.20839222
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38921025 eV

  energy without entropy =     -237.37248404  energy(sigma->0) =     -237.38084714


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.9544: real time      1.9660
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     49.2773: real time     49.6751
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5079: real time      4.5365
    MIXING:  cpu time      0.2816: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     56.0272: real time     56.4674

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4673773E-03  (-0.8793837E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4635238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370625      0.000000     -0.648580 electrons x Angstroem
 Tr[quadrupol]     -1427.684208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161815 eV
 added-field ion interaction         15.591671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26693E+00    rms(broyden)= 0.26693E+00
  rms(prec ) = 0.32029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9430
  3.1099  3.1099  2.5366  1.8691  2.0773  2.0773  1.4411  1.4411  1.7615  1.7615
  1.5342  1.5342  0.9497  0.9497  0.9236  0.9236  1.1119  1.1119  1.0295  0.6195
  0.6195  0.5401  0.7058  0.7058  0.3860  0.4837  0.4837  0.4110  0.4110  0.2435
  0.2435  0.1843  0.1200  0.0894  0.0894  0.0360  0.0360  0.0149  0.0004  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87438801
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.47617764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19725672
  PAW double counting   =     10803.84031189   -10828.71858247
  entropy T*S    EENTRO =        -0.01673714
  eigenvalues    EBANDS =     -1575.15361306
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38874287 eV

  energy without entropy =     -237.37200574  energy(sigma->0) =     -237.38037430


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.9550: real time      1.9677
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6416: real time     44.9696
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5239: real time      4.5499
    MIXING:  cpu time      0.2791: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     51.4054: real time     51.7738

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4439543E-01  (-0.1055513E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4331118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371896      0.000000     -0.649182 electrons x Angstroem
 Tr[quadrupol]     -1426.359214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162116 eV
 added-field ion interaction         15.606129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44300E+00    rms(broyden)= 0.44300E+00
  rms(prec ) = 0.53177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9795
  3.1150  2.4706  2.4706  2.1834  2.1834  1.8660  2.0662  2.0662  1.5050  1.5050
  1.9383  1.0974  1.0974  1.4374  1.4374  1.2058  1.2058  0.9395  0.9395  0.9542
  0.3704  0.7267  0.7267  0.6730  0.5293  0.5293  0.5782  0.5782  0.4653  0.1528
  0.2700  0.2294  0.2294  0.0281  0.0943  0.0943  0.0007  0.0001  0.0715  0.0715
  0.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88854570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.90747793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21644263
  PAW double counting   =     10804.94358534   -10829.82336326
  entropy T*S    EENTRO =        -0.02051887
  eigenvalues    EBANDS =     -1574.79476272
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43313830 eV

  energy without entropy =     -237.41261943  energy(sigma->0) =     -237.42287887


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.9547: real time      1.9660
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     51.7002: real time     52.6587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5238: real time      4.5538
    MIXING:  cpu time      0.2832: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     58.4683: real time     59.4698

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.8878947E-02  (-0.1432053E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4272051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370410      0.000000     -0.648479 electrons x Angstroem
 Tr[quadrupol]     -1425.734137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161765 eV
 added-field ion interaction         15.589227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47705E+00    rms(broyden)= 0.47705E+00
  rms(prec ) = 0.57291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9758
  3.0486  2.4855  2.4855  2.4579  2.4579  1.7133  1.5588  1.5588  1.7319  1.7319
  1.7772  1.7772  1.0964  1.0964  1.5800  1.0714  1.0714  1.2293  1.2293  0.8832
  0.8832  0.8686  0.8686  0.4233  0.5122  0.5122  0.4618  0.4618  0.4236  0.2023
  0.2023  0.0997  0.2502  0.2502  0.0311  0.0923  0.0923  0.1266  0.1266  0.0004
  0.0031  0.0491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87199492
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.90538088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22396635
  PAW double counting   =     10805.18301805   -10830.06307269
  entropy T*S    EENTRO =        -0.02052915
  eigenvalues    EBANDS =     -1574.79642464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44201725 eV

  energy without entropy =     -237.42148810  energy(sigma->0) =     -237.43175267


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.9554: real time      1.9675
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     49.8503: real time     50.2281
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5320: real time      4.5607
    MIXING:  cpu time      0.3038: real time      0.3054
    --------------------------------------------
      LOOP:  cpu time     56.6478: real time     57.0680

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4100963E-04  (-0.2685562E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4271923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370294      0.000000     -0.648424 electrons x Angstroem
 Tr[quadrupol]     -1425.713972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161737 eV
 added-field ion interaction         15.587903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47760E+00    rms(broyden)= 0.47760E+00
  rms(prec ) = 0.57354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  3.2898  2.3825  2.3825  2.4327  2.4327  2.0519  2.0519  1.7078  1.5210  1.5210
  1.7254  1.7254  1.1331  1.1331  1.6387  1.0863  1.0863  1.2120  1.2120  1.0276
  0.8328  0.8121  0.8121  0.4197  0.4779  0.4779  0.4804  0.4804  0.4246  0.2450
  0.2450  0.1322  0.2519  0.2519  0.2153  0.1141  0.1141  0.0275  0.0049  0.0002
  0.0896  0.0435  0.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87069835
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.89995963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22415273
  PAW double counting   =     10805.18849870   -10830.06855923
  entropy T*S    EENTRO =        -0.02052674
  eigenvalues    EBANDS =     -1574.80077325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44205826 eV

  energy without entropy =     -237.42153152  energy(sigma->0) =     -237.43179489


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.9545: real time      1.9687
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.5081: real time     40.8107
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5503: real time      4.5772
    MIXING:  cpu time      0.3047: real time      0.3072
    --------------------------------------------
      LOOP:  cpu time     47.3239: real time     47.6701

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2555751E-03  (-0.1438444E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4272991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370274      0.000000     -0.648415 electrons x Angstroem
 Tr[quadrupol]     -1425.708334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161733 eV
 added-field ion interaction         15.587683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47705E+00    rms(broyden)= 0.47705E+00
  rms(prec ) = 0.57286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9645
  3.0734  2.6282  2.6282  2.3996  2.3996  1.7208  1.5714  1.5714  1.8877  1.8877
  1.8256  1.8256  1.2779  1.6712  1.0008  1.0860  1.0860  1.1616  1.1616  1.0479
  0.8395  0.8395  0.3657  0.6795  0.4667  0.4667  0.5521  0.5521  0.2369  0.4229
  0.4229  0.2457  0.2457  0.1424  0.2332  0.2332  0.2361  0.0687  0.0687  0.0211
  0.0002  0.0691  0.0691  0.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.87048342
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.88273124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22408131
  PAW double counting   =     10805.18436184   -10830.06441538
  entropy T*S    EENTRO =        -0.02053448
  eigenvalues    EBANDS =     -1574.81745897
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44180268 eV

  energy without entropy =     -237.42126821  energy(sigma->0) =     -237.43153545


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.9540: real time      1.9669
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     43.4621: real time     43.8222
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5196: real time      4.5496
    MIXING:  cpu time      0.2827: real time      0.2845
    --------------------------------------------
      LOOP:  cpu time     50.2242: real time     50.6289

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.1042905E-01  (-0.1110069E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4321793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.367383      0.000000     -0.647046 electrons x Angstroem
 Tr[quadrupol]     -1425.848547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161051 eV
 added-field ion interaction         15.554789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45149E+00    rms(broyden)= 0.45149E+00
  rms(prec ) = 0.54187E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9731
  3.4998  2.8059  2.8059  2.3778  2.3778  1.9839  1.8829  2.3762  1.2165  1.2165
  1.5871  1.5871  1.5286  0.8554  0.9306  0.9306  1.0230  1.0230  0.5584  0.5584
  0.4930  0.7716  0.7716  0.3384  0.4345  0.4345  0.4759  0.4759  0.4038  0.2382
  0.2382  0.1699  0.1699  0.0607  0.1142  0.1142  0.0000  0.0040  0.0457  0.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.83827071
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.21032032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22376673
  PAW double counting   =     10805.08638894   -10829.96625888
  entropy T*S    EENTRO =        -0.02064584
  eigenvalues    EBANDS =     -1574.44698578
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43137363 eV

  energy without entropy =     -237.41072779  energy(sigma->0) =     -237.42105071


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.9642: real time      1.9774
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0115: real time     45.3362
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.5568: real time      4.5833
    MIXING:  cpu time      0.2717: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     51.8115: real time     52.1773

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.7279264E-01  (-0.4869370E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4087502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.382643      0.000000     -0.654267 electrons x Angstroem
 Tr[quadrupol]     -1426.013880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164665 eV
 added-field ion interaction         15.728384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56712E+00    rms(broyden)= 0.56712E+00
  rms(prec ) = 0.68226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9515
  2.9567  2.7427  2.7427  1.8564  1.8564  2.1439  2.1439  2.1989  2.1989  1.1896
  1.1896  1.6393  1.6393  0.8553  1.1085  1.1085  0.5384  0.8754  0.8754  0.6313
  0.6313  0.6770  0.6770  0.5058  0.5058  0.5598  0.5598  0.4855  0.4344  0.2375
  0.2375  0.1977  0.1977  0.0995  0.0995  0.1563  0.1563  0.0003  0.0056  0.0528
  0.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.00825163
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.89760029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21781386
  PAW double counting   =     10804.87763179   -10829.75720408
  entropy T*S    EENTRO =        -0.02064894
  eigenvalues    EBANDS =     -1575.99682106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50416627 eV

  energy without entropy =     -237.48351734  energy(sigma->0) =     -237.49384180


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9755
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     46.8729: real time     47.2285
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5223: real time      4.5503
    MIXING:  cpu time      0.2876: real time      0.2890
    --------------------------------------------
      LOOP:  cpu time     53.6536: real time     54.0491

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3113044E-01  (-0.6356365E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4191628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377327      0.000000     -0.651752 electrons x Angstroem
 Tr[quadrupol]     -1426.086078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163402 eV
 added-field ion interaction         15.667907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52285E+00    rms(broyden)= 0.52285E+00
  rms(prec ) = 0.62765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9840
  3.0725  3.0725  3.2191  2.2634  2.3703  2.3703  2.3939  2.3939  1.7751  1.2070
  1.2070  1.4507  1.4507  1.4276  1.3009  0.7729  0.7835  0.7835  0.5282  0.5282
  0.6739  0.6739  0.3881  0.3881  0.7365  0.6746  0.6746  0.4802  0.4802  0.2845
  0.2845  0.3089  0.2064  0.2064  0.2286  0.0646  0.0646  0.0584  0.0584  0.0112
  0.0112  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.94903833
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.26340840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21109921
  PAW double counting   =     10804.23876058   -10829.11726275
  entropy T*S    EENTRO =        -0.01952964
  eigenvalues    EBANDS =     -1576.53614396
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47303583 eV

  energy without entropy =     -237.45350618  energy(sigma->0) =     -237.46327101


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.9618: real time      1.9721
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7780: real time     48.1443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5290: real time      4.5664
    MIXING:  cpu time      0.2924: real time      0.2941
    --------------------------------------------
      LOOP:  cpu time     54.5675: real time     54.9831

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2097706E-02  (-0.6718794E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4193579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375084      0.000000     -0.650691 electrons x Angstroem
 Tr[quadrupol]     -1426.217383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162870 eV
 added-field ion interaction         15.642400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52431E+00    rms(broyden)= 0.52431E+00
  rms(prec ) = 0.62910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0128
  3.5994  3.5994  2.2375  2.9103  2.9103  2.1612  2.1612  1.6303  2.3223  1.2708
  1.2708  1.2989  1.2989  1.3760  1.3760  1.4282  1.4282  0.7678  0.5895  0.5895
  0.7011  0.7011  0.4725  0.7430  0.6358  0.6358  0.5180  0.5180  0.3706  0.2848
  0.2848  0.2510  0.2510  0.1296  0.1174  0.1263  0.1263  0.1715  0.1715  0.0005
  0.0039  0.0556  0.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92406268
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.20517199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21356027
  PAW double counting   =     10804.15842171   -10829.03684687
  entropy T*S    EENTRO =        -0.01956701
  eigenvalues    EBANDS =     -1576.56980772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47093812 eV

  energy without entropy =     -237.45137111  energy(sigma->0) =     -237.46115462


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9720
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8071: real time     44.1594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5228: real time      4.5490
    MIXING:  cpu time      0.3112: real time      0.3127
    --------------------------------------------
      LOOP:  cpu time     50.6084: real time     50.9991

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9568171E-03  (-0.2744121E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4199565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375213      0.000000     -0.650751 electrons x Angstroem
 Tr[quadrupol]     -1426.213768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162900 eV
 added-field ion interaction         15.643860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52102E+00    rms(broyden)= 0.52102E+00
  rms(prec ) = 0.62514E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0350
  3.7539  3.7539  3.2160  2.2366  2.7703  2.1757  2.1757  2.1555  1.7054  1.7054
  1.4483  1.2541  1.2541  1.6223  1.3843  1.3843  1.3295  0.7746  0.7589  0.7589
  0.4556  0.5372  0.5372  0.7625  0.7625  0.5924  0.5924  0.5596  0.5596  0.4467
  0.2943  0.2943  0.1300  0.1300  0.1395  0.1395  0.2252  0.2252  0.2171  0.2171
  0.0001  0.0047  0.0468  0.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92549256
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.40039121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21269601
  PAW double counting   =     10804.23046052   -10829.10892452
  entropy T*S    EENTRO =        -0.01965070
  eigenvalues    EBANDS =     -1576.37407477
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46998131 eV

  energy without entropy =     -237.45033061  energy(sigma->0) =     -237.46015596


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.9582: real time      1.9690
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.6316: real time     45.9817
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5364: real time      4.5734
    MIXING:  cpu time      0.2833: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     52.4157: real time     52.8151

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2847101E-01  (-0.3908547E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4322630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371849      0.000000     -0.649160 electrons x Angstroem
 Tr[quadrupol]     -1426.056617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162105 eV
 added-field ion interaction         15.605597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46593E+00    rms(broyden)= 0.46593E+00
  rms(prec ) = 0.55790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0730
  5.1456  3.1190  2.9742  2.9742  2.2883  2.2883  2.5822  2.0435  2.0435  1.4322
  1.8755  1.0762  1.0762  1.2755  1.0078  1.0078  0.5683  0.5683  0.9021  0.9021
  0.6920  0.6920  0.7341  0.3248  0.3248  0.1953  0.3647  0.3647  0.4045  0.4045
  0.3163  0.3163  0.1622  0.1622  0.0316  0.0776  0.0776  0.1037  0.0010  0.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88802530
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.45919401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21055974
  PAW double counting   =     10804.35909798   -10829.23763119
  entropy T*S    EENTRO =        -0.01971090
  eigenvalues    EBANDS =     -1576.24706800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44151029 eV

  energy without entropy =     -237.42179939  energy(sigma->0) =     -237.43165484


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      1.9704: real time      1.9808
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9455: real time     46.2932
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5189: real time      4.5458
    MIXING:  cpu time      0.2772: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time     52.7180: real time     53.1043

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.3856158E-01  (-0.5154324E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4540283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.367753      0.000000     -0.647221 electrons x Angstroem
 Tr[quadrupol]     -1424.966860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161138 eV
 added-field ion interaction         15.559001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35172E+00    rms(broyden)= 0.35172E+00
  rms(prec ) = 0.42032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1033
  4.7588  3.7514  3.1443  3.1443  2.0831  2.0831  2.3259  2.3259  1.5830  2.0506
  2.0506  1.4469  1.4469  1.4994  1.2681  0.5928  0.4853  0.9487  0.7719  0.7719
  0.7650  0.7650  0.6743  0.6743  0.4497  0.4497  0.1656  0.3080  0.3080  0.4179
  0.4179  0.3589  0.3589  0.1642  0.1642  0.0816  0.0816  0.0014  0.0014  0.0471
  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.84239581
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.39567338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20005701
  PAW double counting   =     10803.93607856   -10828.81391206
  entropy T*S    EENTRO =        -0.01868354
  eigenvalues    EBANDS =     -1578.21762192
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40294871 eV

  energy without entropy =     -237.38426518  energy(sigma->0) =     -237.39360695


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      1.9719: real time      1.9826
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     47.1502: real time     47.5263
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.5286: real time      4.5644
    MIXING:  cpu time      0.2838: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time     53.9449: real time     54.3695

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2033208E-02  (-0.1457212E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4530984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.367933      0.000000     -0.647307 electrons x Angstroem
 Tr[quadrupol]     -1424.381317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161180 eV
 added-field ion interaction         15.561056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35936E+00    rms(broyden)= 0.35936E+00
  rms(prec ) = 0.42930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  4.4982  4.4982  3.1692  3.1692  1.8968  1.8968  2.5667  2.5667  1.6380  2.0593
  2.0593  1.4117  1.4117  1.5381  1.2831  0.7406  0.9812  0.9812  0.9474  0.7797
  0.7797  0.6644  0.6644  0.4533  0.4533  0.2897  0.6024  0.3425  0.3425  0.4066
  0.4066  0.3195  0.3195  0.1450  0.1736  0.1736  0.0498  0.0498  0.0009  0.0267
  0.0267  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.84440788
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.78330075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19886176
  PAW double counting   =     10803.82168507   -10828.69939393
  entropy T*S    EENTRO =        -0.01880613
  eigenvalues    EBANDS =     -1578.83284663
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40498192 eV

  energy without entropy =     -237.38617579  energy(sigma->0) =     -237.39557886


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      1.9687: real time      1.9794
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.1159: real time     43.7350
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5334: real time      4.5602
    MIXING:  cpu time      0.2987: real time      0.3001
    --------------------------------------------
      LOOP:  cpu time     49.9223: real time     50.5805

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3240126E-01  (-0.3818476E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4345094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379035      0.000000     -0.652560 electrons x Angstroem
 Tr[quadrupol]     -1426.029509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163807 eV
 added-field ion interaction         15.687347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45137E+00    rms(broyden)= 0.45137E+00
  rms(prec ) = 0.54038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1111
  4.2126  4.2126  3.2881  3.2881  2.5342  2.5342  2.3039  2.3039  1.6409  1.6409
  1.5483  1.3402  1.3402  1.5950  1.1536  1.1536  1.2390  0.7699  0.7699  1.0412
  0.8129  0.8129  0.3700  0.7857  0.7857  0.2559  0.2559  0.3126  0.3126  0.3522
  0.3522  0.4778  0.4778  0.4353  0.4353  0.1735  0.1735  0.1312  0.0541  0.0541
  0.0349  0.0007  0.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96807189
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.42616329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20072500
  PAW double counting   =     10804.16534286   -10829.04330672
  entropy T*S    EENTRO =        -0.01996146
  eigenvalues    EBANDS =     -1577.34650226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43738318 eV

  energy without entropy =     -237.41742172  energy(sigma->0) =     -237.42740245


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.9666: real time      1.9776
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0552: real time     45.4023
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5261: real time      4.5531
    MIXING:  cpu time      0.3025: real time      0.3045
    --------------------------------------------
      LOOP:  cpu time     51.8566: real time     52.2439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2927896E-01  (-0.2307307E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4512417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374107      0.000000     -0.650228 electrons x Angstroem
 Tr[quadrupol]     -1427.065200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162639 eV
 added-field ion interaction         15.631284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35991E+00    rms(broyden)= 0.35991E+00
  rms(prec ) = 0.43043E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1458
  4.2906  4.2906  3.1951  3.1951  2.1448  2.1197  2.1197  2.6683  2.6683  2.1969
  2.1969  1.0657  1.6662  1.6662  0.9567  1.5736  1.2262  0.8717  0.8717  0.9909
  0.9909  0.7606  0.7606  0.3720  0.7225  0.2265  0.2265  0.3945  0.3945  0.6090
  0.4368  0.4368  0.4393  0.4393  0.2819  0.2819  0.1851  0.1851  0.0718  0.0972
  0.0866  0.0182  0.0006  0.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91317825
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.04347625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19873967
  PAW double counting   =     10804.11627802   -10828.99399591
  entropy T*S    EENTRO =        -0.01941777
  eigenvalues    EBANDS =     -1576.64382104
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40810422 eV

  energy without entropy =     -237.38868645  energy(sigma->0) =     -237.39839533


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9756
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     48.3836: real time     48.7432
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5257: real time      4.5542
    MIXING:  cpu time      0.2870: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     55.1673: real time     55.5673

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1119952E-01  (-0.4672714E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4435016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375560      0.000000     -0.650916 electrons x Angstroem
 Tr[quadrupol]     -1427.543703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162983 eV
 added-field ion interaction         15.647812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39996E+00    rms(broyden)= 0.39996E+00
  rms(prec ) = 0.47865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1284
  4.3261  3.7401  3.2623  2.7654  2.7654  2.5291  2.5291  2.4300  1.3176  1.6288
  1.6288  1.7787  1.7787  0.9359  0.9359  1.4195  0.9407  0.9407  0.9250  0.9250
  0.6918  0.5471  0.5471  0.4901  0.4901  0.3242  0.3242  0.4510  0.3623  0.3623
  0.2040  0.2040  0.1932  0.1216  0.1216  0.0538  0.0503  0.0503  0.0002  0.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92936169
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.73383936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19874699
  PAW double counting   =     10804.03225951   -10828.90981103
  entropy T*S    EENTRO =        -0.02003124
  eigenvalues    EBANDS =     -1575.98040110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41930374 eV

  energy without entropy =     -237.39927251  energy(sigma->0) =     -237.40928812


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.9505: real time      1.9609
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.3631: real time     45.6839
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5352: real time      4.5610
    MIXING:  cpu time      0.2727: real time      0.2743
    --------------------------------------------
      LOOP:  cpu time     52.1275: real time     52.4862

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1153042E+00  (-0.3042288E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3944505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398415      0.000000     -0.661731 electrons x Angstroem
 Tr[quadrupol]     -1429.085822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168444 eV
 added-field ion interaction         15.907804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62268E+00    rms(broyden)= 0.62268E+00
  rms(prec ) = 0.75287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1401
  4.7889  3.6952  3.2156  2.8229  2.8229  2.6223  2.6223  2.4587  1.9733  1.9733
  1.3008  1.3008  1.2084  1.2084  0.7800  1.3479  1.2516  0.5327  0.5327  0.8782
  0.8782  0.8639  0.8639  0.5504  0.5504  0.6078  0.6078  0.5492  0.3331  0.3331
  0.2404  0.2404  0.1948  0.1537  0.1537  0.0555  0.0555  0.0654  0.0654  0.0002
  0.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18389309
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.73380479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20301832
  PAW double counting   =     10803.68037119   -10828.55732403
  entropy T*S    EENTRO =        -0.01966472
  eigenvalues    EBANDS =     -1574.35550783
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53460798 eV

  energy without entropy =     -237.51494325  energy(sigma->0) =     -237.52477561


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.9550: real time      1.9655
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.7877: real time     48.1395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.5257: real time      4.5687
    MIXING:  cpu time      0.2856: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     54.5607: real time     54.9683

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.7698483E-01  (-0.8267362E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4252714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.385293      0.000000     -0.655521 electrons x Angstroem
 Tr[quadrupol]     -1429.105474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165297 eV
 added-field ion interaction         15.758526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47778E+00    rms(broyden)= 0.47778E+00
  rms(prec ) = 0.57456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1519
  4.7996  3.6657  3.6657  2.5920  2.5920  2.5755  2.5755  2.2997  2.2997  1.6045
  1.9503  1.9503  1.5819  1.1957  1.1957  0.7032  0.7032  1.0519  1.0519  0.8403
  0.8403  0.7775  0.7775  0.3816  0.3816  0.6474  0.5310  0.5310  0.4125  0.4125
  0.3414  0.3414  0.2221  0.2221  0.1419  0.1419  0.1355  0.1058  0.0460  0.0473
  0.0473  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.03776190
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.86396062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20384177
  PAW double counting   =     10803.47250151   -10828.34926588
  entropy T*S    EENTRO =        -0.02034745
  eigenvalues    EBANDS =     -1574.00256518
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45762314 eV

  energy without entropy =     -237.43727569  energy(sigma->0) =     -237.44744942


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.9545: real time      1.9673
    SETDIJ:  cpu time      0.0057: real time      0.0059
     EDDAV:  cpu time     49.5773: real time     49.9532
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5146: real time      4.5536
    MIXING:  cpu time      0.2976: real time      0.2994
    --------------------------------------------
      LOOP:  cpu time     56.3503: real time     56.7800

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5963006E-02  (-0.1200340E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4197361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390134      0.000000     -0.657812 electrons x Angstroem
 Tr[quadrupol]     -1429.399619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166455 eV
 added-field ion interaction         15.813595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48682E+00    rms(broyden)= 0.48682E+00
  rms(prec ) = 0.58855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1495
  4.9779  3.8764  3.3547  2.5350  2.5350  2.5339  2.5339  2.3249  2.3249  1.6851
  2.0474  2.0474  1.6054  1.0383  1.2100  1.2100  1.0592  1.0592  0.7782  0.7782
  0.5534  0.5534  0.7815  0.7815  0.4162  0.4162  0.5875  0.5875  0.6409  0.3801
  0.3801  0.3370  0.3370  0.2286  0.2286  0.1611  0.1611  0.1525  0.0491  0.0811
  0.0004  0.0485  0.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09167340
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.90943195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20400111
  PAW double counting   =     10803.30071475   -10828.17713278
  entropy T*S    EENTRO =        -0.02196650
  eigenvalues    EBANDS =     -1574.01585499
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46358615 eV

  energy without entropy =     -237.44161965  energy(sigma->0) =     -237.45260290


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.9545: real time      1.9655
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.3999: real time     44.7413
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5204: real time      4.5462
    MIXING:  cpu time      0.3084: real time      0.3100
    --------------------------------------------
      LOOP:  cpu time     51.1893: real time     51.5690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2820220E-01  (-0.2436968E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4037920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395105      0.000000     -0.660165 electrons x Angstroem
 Tr[quadrupol]     -1429.223827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167647 eV
 added-field ion interaction         15.870151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56447E+00    rms(broyden)= 0.56447E+00
  rms(prec ) = 0.68423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1743
  4.8777  3.8148  3.8148  1.7041  2.3846  2.3846  2.6229  2.6229  2.3278  2.3278
  1.9068  1.9068  1.8724  1.6174  1.6174  1.0148  1.0148  0.5464  0.5464  1.0406
  1.0012  0.9046  0.9046  0.8149  0.8149  0.6321  0.6321  0.3915  0.3915  0.6085
  0.3650  0.3650  0.3433  0.3433  0.2612  0.2612  0.1828  0.1404  0.1404  0.0407
  0.0659  0.0487  0.0487  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14703668
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.04602694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20530814
  PAW double counting   =     10803.45629875   -10828.33302856
  entropy T*S    EENTRO =        -0.02128709
  eigenvalues    EBANDS =     -1573.96450015
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49178835 eV

  energy without entropy =     -237.47050126  energy(sigma->0) =     -237.48114480


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.9553: real time      1.9660
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.0186: real time     48.3925
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5432: real time      4.5727
    MIXING:  cpu time      0.2866: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     54.8099: real time     55.2254

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.4328759E-02  (-0.1588029E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4055342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394225      0.000000     -0.659748 electrons x Angstroem
 Tr[quadrupol]     -1429.072648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167436 eV
 added-field ion interaction         15.860138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55796E+00    rms(broyden)= 0.55796E+00
  rms(prec ) = 0.67583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1534
  5.0406  3.5872  3.1034  3.1034  2.9292  2.4570  2.4570  1.3838  1.3838  2.1362
  1.8198  1.8198  1.7166  0.8801  0.8801  0.9182  0.9182  1.1456  0.6022  0.8897
  0.8897  0.7704  0.7704  0.6911  0.6911  0.5613  0.3028  0.3028  0.3602  0.3602
  0.2063  0.2961  0.2961  0.1363  0.1363  0.0000  0.0154  0.0154  0.0815  0.0815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13723511
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.91983093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20552660
  PAW double counting   =     10803.48389544   -10828.36072148
  entropy T*S    EENTRO =        -0.02159139
  eigenvalues    EBANDS =     -1574.07638373
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48745959 eV

  energy without entropy =     -237.46586820  energy(sigma->0) =     -237.47666389


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.9788: real time      1.9895
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8190: real time     47.1841
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5279: real time      4.5596
    MIXING:  cpu time      0.2754: real time      0.2773
    --------------------------------------------
      LOOP:  cpu time     53.6072: real time     54.0165

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1414373E-01  (-0.1496382E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4139341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388944      0.000000     -0.657249 electrons x Angstroem
 Tr[quadrupol]     -1425.694211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166170 eV
 added-field ion interaction         15.800065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55414E+00    rms(broyden)= 0.55414E+00
  rms(prec ) = 0.66468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1577
  5.0047  3.5493  3.1354  2.9825  2.9825  2.4621  2.4621  1.3650  1.5698  1.5698
  1.8854  1.8854  1.7679  1.2285  1.2285  0.8040  1.2464  1.1115  1.1115  0.5650
  0.5650  1.0073  0.7405  0.7405  0.5394  0.5394  0.7051  0.2385  0.2385  0.4449
  0.3477  0.3477  0.3250  0.3250  0.1134  0.1134  0.0001  0.0363  0.0363  0.0732
  0.0732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07842758
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.03988018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18830921
  PAW double counting   =     10802.37007083   -10827.24553813
  entropy T*S    EENTRO =        -0.02030234
  eigenvalues    EBANDS =     -1578.89710108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50160331 eV

  energy without entropy =     -237.48130097  energy(sigma->0) =     -237.49145214


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9896
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.0771: real time     44.4256
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5501: real time      4.5880
    MIXING:  cpu time      0.2824: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     50.8945: real time     51.2935

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.5652717E-01  (-0.6825860E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4292437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.386810      0.000000     -0.656239 electrons x Angstroem
 Tr[quadrupol]     -1424.607078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165660 eV
 added-field ion interaction         15.775790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47901E+00    rms(broyden)= 0.47901E+00
  rms(prec ) = 0.57349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1797
  5.1346  3.3127  3.3127  3.2238  2.6432  2.6432  2.2773  2.2773  1.2423  1.2423
  2.0819  1.7483  1.7483  1.7959  1.4015  1.4015  1.4862  0.5257  0.5257  1.1418
  0.8392  0.8392  0.7450  0.7450  0.7555  0.7555  0.4856  0.4856  0.2832  0.2832
  0.3531  0.3531  0.4121  0.2801  0.2801  0.1421  0.1421  0.0238  0.0238  0.0004
  0.0764  0.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.05466266
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.55099380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17693569
  PAW double counting   =     10801.91894097   -10826.79312030
  entropy T*S    EENTRO =        -0.02047571
  eigenvalues    EBANDS =     -1580.29543647
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44507614 eV

  energy without entropy =     -237.42460044  energy(sigma->0) =     -237.43483829


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.9820: real time      1.9928
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1232: real time     47.4805
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5255: real time      4.5520
    MIXING:  cpu time      0.2964: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     53.9331: real time     54.3299

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3322455E-02  (-0.2792494E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4287987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392375      0.000000     -0.658873 electrons x Angstroem
 Tr[quadrupol]     -1424.993184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166992 eV
 added-field ion interaction         15.839098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47276E+00    rms(broyden)= 0.47276E+00
  rms(prec ) = 0.56720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1849
  5.2293  3.3161  3.2175  3.2175  2.7770  2.7770  1.5223  1.2229  2.1241  2.1241
  1.8091  1.8091  2.0669  1.4555  1.4555  1.8459  1.6054  0.5208  0.5208  1.0899
  1.0899  0.3777  0.3777  0.8254  0.8254  0.7528  0.7528  0.6975  0.6975  0.3075
  0.3075  0.3650  0.3650  0.3895  0.2957  0.2957  0.1612  0.1612  0.0269  0.0269
  0.0005  0.0724  0.0724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11663875
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.79818418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17720670
  PAW double counting   =     10801.92914171   -10826.80340165
  entropy T*S    EENTRO =        -0.02013624
  eigenvalues    EBANDS =     -1580.10742959
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44175369 eV

  energy without entropy =     -237.42161745  energy(sigma->0) =     -237.43168557


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.9804: real time      1.9912
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2953: real time     49.6631
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5521: real time      4.5794
    MIXING:  cpu time      0.3025: real time      0.3040
    --------------------------------------------
      LOOP:  cpu time     56.1363: real time     56.5438

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1339686E-01  (-0.5346617E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4257461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396834      0.000000     -0.660982 electrons x Angstroem
 Tr[quadrupol]     -1424.885427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168063 eV
 added-field ion interaction         15.889813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49153E+00    rms(broyden)= 0.49153E+00
  rms(prec ) = 0.58954E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1877
  5.2230  3.6663  3.2683  3.2683  1.8306  2.7482  2.7482  1.8191  1.8191  1.9418
  1.9418  2.0035  1.9132  1.9132  1.2512  1.2512  0.7165  0.6717  0.6717  1.1877
  1.1877  0.9717  0.9717  0.3718  0.3718  0.8803  0.7538  0.7538  0.6647  0.6647
  0.3733  0.3733  0.4217  0.3326  0.3326  0.2791  0.2791  0.1228  0.1228  0.0010
  0.0185  0.0185  0.0677  0.0677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16628243
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.96954591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17522186
  PAW double counting   =     10801.72059028   -10826.59493453
  entropy T*S    EENTRO =        -0.01999682
  eigenvalues    EBANDS =     -1580.99717865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45515055 eV

  energy without entropy =     -237.43515373  energy(sigma->0) =     -237.44515214


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.9816: real time      1.9925
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8475: real time     44.1921
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5246: real time      4.5503
    MIXING:  cpu time      0.2866: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     50.6462: real time     51.0288

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.1489578E-02  (-0.2106987E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4260936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396686      0.000000     -0.660912 electrons x Angstroem
 Tr[quadrupol]     -1424.904123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168027 eV
 added-field ion interaction         15.888130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48904E+00    rms(broyden)= 0.48904E+00
  rms(prec ) = 0.58660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2360
  5.1523  4.0895  2.2098  3.4873  3.2350  1.5541  2.0539  2.0539  2.3926  2.3926
  2.2201  2.2201  2.2316  1.4537  1.4537  1.4390  1.0715  1.0715  0.6061  0.6061
  0.9082  0.7577  0.7577  0.5552  0.5552  0.4330  0.4330  0.4261  0.1359  0.1359
  0.2971  0.2971  0.1906  0.1906  0.0627  0.0627  0.0042  0.0167  0.1382  0.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16463572
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.94905431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17496593
  PAW double counting   =     10801.70459443   -10826.57894420
  entropy T*S    EENTRO =        -0.01999138
  eigenvalues    EBANDS =     -1581.01427797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45366098 eV

  energy without entropy =     -237.43366960  energy(sigma->0) =     -237.44366529


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.9887: real time      1.9996
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.5396: real time     43.8547
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5454: real time      4.5734
    MIXING:  cpu time      0.2733: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time     50.3533: real time     50.7087

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3220973E-02  (-0.8256424E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4251776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402733      0.000000     -0.663774 electrons x Angstroem
 Tr[quadrupol]     -1422.694459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169485 eV
 added-field ion interaction         15.956916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48238E+00    rms(broyden)= 0.48238E+00
  rms(prec ) = 0.57983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2294
  5.0638  4.0955  3.5646  3.5646  1.5532  1.5532  2.2061  2.2061  2.4916  2.4916
  2.2124  2.2124  2.2609  2.0389  1.2808  1.2808  1.0390  1.0390  0.4461  0.9199
  0.5797  0.5797  0.7386  0.7386  0.5199  0.5199  0.2491  0.5818  0.4818  0.4818
  0.1284  0.2760  0.2760  0.2056  0.2056  0.0589  0.0589  0.1393  0.0637  0.0008
  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23196359
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.78717620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17075279
  PAW double counting   =     10801.48179474   -10826.35548349
  entropy T*S    EENTRO =        -0.02071589
  eigenvalues    EBANDS =     -1584.24242829
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45688195 eV

  energy without entropy =     -237.43616606  energy(sigma->0) =     -237.44652400


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      1.9993
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1435: real time     47.4875
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5166: real time      4.5422
    MIXING:  cpu time      0.2871: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     53.9416: real time     54.3234

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4301004E-02  (-0.5160590E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4267039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402421      0.000000     -0.663626 electrons x Angstroem
 Tr[quadrupol]     -1423.076512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169410 eV
 added-field ion interaction         15.953374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47372E+00    rms(broyden)= 0.47372E+00
  rms(prec ) = 0.56944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2355
  5.0180  4.0429  3.6922  3.6922  1.5675  1.5675  2.2044  2.2044  2.5387  2.5387
  2.3305  2.2325  2.2325  1.9414  0.8347  1.4177  1.0402  1.0402  1.2178  0.7316
  0.7316  0.9206  0.7619  0.7619  0.4318  0.4318  0.6185  0.6185  0.4579  0.4579
  0.1346  0.3351  0.2470  0.2470  0.0741  0.0741  0.0559  0.0559  0.0024  0.1247
  0.1247  0.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22849673
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.27200974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17118837
  PAW double counting   =     10801.49101902   -10826.36478832
  entropy T*S    EENTRO =        -0.02055193
  eigenvalues    EBANDS =     -1583.75034587
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45258094 eV

  energy without entropy =     -237.43202902  energy(sigma->0) =     -237.44230498


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.9902: real time      2.0022
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     39.3242: real time     39.6407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5540: real time      4.5872
    MIXING:  cpu time      0.2916: real time      0.2934
    --------------------------------------------
      LOOP:  cpu time     46.1660: real time     46.5296

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.5862765E-03  (-0.1840965E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4264322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402628      0.000000     -0.663724 electrons x Angstroem
 Tr[quadrupol]     -1423.100011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169460 eV
 added-field ion interaction         15.955723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47497E+00    rms(broyden)= 0.47497E+00
  rms(prec ) = 0.57098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2277
  4.9978  4.2877  3.5513  3.5513  2.5933  2.5933  2.1747  2.1747  1.5468  1.5468
  2.3122  2.2012  2.2012  2.0199  0.8855  1.4129  0.8746  0.8746  1.1143  1.1143
  1.0568  0.8909  0.8909  0.7194  0.7194  0.6634  0.4865  0.4865  0.4222  0.4222
  0.1756  0.3512  0.2885  0.2885  0.2938  0.1774  0.1774  0.0619  0.0619  0.0381
  0.0381  0.0005  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23079520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.29680138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17104130
  PAW double counting   =     10801.47500539   -10826.34874909
  entropy T*S    EENTRO =        -0.02061513
  eigenvalues    EBANDS =     -1583.72825432
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45316722 eV

  energy without entropy =     -237.43255209  energy(sigma->0) =     -237.44285966


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.9897: real time      2.0015
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.1377: real time     44.4696
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5177: real time      4.5460
    MIXING:  cpu time      0.3086: real time      0.3102
    --------------------------------------------
      LOOP:  cpu time     50.9593: real time     51.3331

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8482041E-02  (-0.1191848E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4296523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400299      0.000000     -0.662622 electrons x Angstroem
 Tr[quadrupol]     -1423.088451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168898 eV
 added-field ion interaction         15.929236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45664E+00    rms(broyden)= 0.45664E+00
  rms(prec ) = 0.54890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2555
  5.1346  4.4272  3.5356  3.1789  3.1789  2.3847  2.3847  2.7411  1.5564  1.5564
  2.0813  2.0813  1.9927  1.9927  1.8182  0.8385  1.5904  1.1124  1.1124  0.8620
  0.8620  1.1386  0.8762  0.7554  0.7554  0.7007  0.7007  0.2599  0.6007  0.4402
  0.4402  0.3575  0.3377  0.3377  0.2257  0.2257  0.0632  0.0632  0.0962  0.0962
  0.0062  0.0248  0.1589  0.1589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20487124
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.32017116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17108776
  PAW double counting   =     10801.50449777   -10826.37828739
  entropy T*S    EENTRO =        -0.02006815
  eigenvalues    EBANDS =     -1583.67102605
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44468518 eV

  energy without entropy =     -237.42461703  energy(sigma->0) =     -237.43465110


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.9861: real time      1.9967
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4323: real time     45.7630
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5585: real time      4.5871
    MIXING:  cpu time      0.2851: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     52.2680: real time     52.6394

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.8682693E-02  (-0.2318815E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4319231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396827      0.000000     -0.660979 electrons x Angstroem
 Tr[quadrupol]     -1422.710455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168061 eV
 added-field ion interaction         15.889739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44389E+00    rms(broyden)= 0.44389E+00
  rms(prec ) = 0.53331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2996
  4.6819  4.4359  3.4483  3.4483  1.7747  3.0746  3.0746  2.5253  2.5253  2.6234
  1.2255  2.2264  1.4383  1.4383  1.5397  1.5397  1.2343  1.2343  0.5736  0.9006
  0.9006  0.3217  0.5147  0.5147  0.6954  0.6954  0.3863  0.3863  0.5150  0.5150
  0.3873  0.3873  0.1637  0.1637  0.2261  0.0555  0.0555  0.0000  0.0452  0.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16621022
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.91509006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17034411
  PAW double counting   =     10801.38134506   -10826.25503225
  entropy T*S    EENTRO =        -0.02001369
  eigenvalues    EBANDS =     -1584.02817666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43600249 eV

  energy without entropy =     -237.41598879  energy(sigma->0) =     -237.42599564


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      1.9999
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.2534: real time     49.6199
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5155: real time      4.5452
    MIXING:  cpu time      0.2760: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     56.0395: real time     56.4484

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2777166E-01  (-0.3058268E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4528623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398520      0.000000     -0.661780 electrons x Angstroem
 Tr[quadrupol]     -1420.228007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168469 eV
 added-field ion interaction         15.908994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38316E+00    rms(broyden)= 0.38316E+00
  rms(prec ) = 0.45606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2954
  4.4655  4.4319  3.6723  1.5680  3.1192  3.1192  2.6596  2.4457  2.4457  2.2102
  2.2102  2.2181  2.2181  2.2862  1.0540  0.6774  1.3269  1.0986  1.0986  0.7721
  0.7721  0.8721  0.8721  0.2457  0.4044  0.4044  0.6940  0.6940  0.4415  0.4415
  0.5164  0.5164  0.4114  0.2186  0.0823  0.0823  0.0000  0.1105  0.1105  0.0496
  0.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18505777
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.44276910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17364376
  PAW double counting   =     10800.27419484   -10825.14633784
  entropy T*S    EENTRO =        -0.01857623
  eigenvalues    EBANDS =     -1586.49785483
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40823083 eV

  energy without entropy =     -237.38965459  energy(sigma->0) =     -237.39894271


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.9851: real time      1.9969
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.5302: real time     49.9104
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5249: real time      4.5513
    MIXING:  cpu time      0.2831: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     56.3295: real time     56.7494

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6245477E-01  (-0.4540216E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4711890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378553      0.000000     -0.652332 electrons x Angstroem
 Tr[quadrupol]     -1419.069426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163693 eV
 added-field ion interaction         15.681859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23740E+00    rms(broyden)= 0.23740E+00
  rms(prec ) = 0.28336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2927
  4.4815  4.3209  3.6414  3.3902  3.3902  1.3653  1.3653  2.8879  2.1496  2.1496
  2.3848  2.3848  2.3529  2.3529  2.1338  0.6628  1.4173  1.1027  1.1027  0.8814
  0.8814  0.7639  0.7639  0.2243  0.7158  0.7158  0.4633  0.4633  0.5284  0.4567
  0.4567  0.3026  0.3026  0.4195  0.3416  0.0924  0.0924  0.2163  0.0001  0.0473
  0.0473  0.0803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96269858
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.07171520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18208351
  PAW double counting   =     10800.46875495   -10825.34135650
  entropy T*S    EENTRO =        -0.01573567
  eigenvalues    EBANDS =     -1586.59491653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34577606 eV

  energy without entropy =     -237.33004039  energy(sigma->0) =     -237.33790822


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.9851: real time      1.9955
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.0665: real time     48.4183
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5118: real time      4.5390
    MIXING:  cpu time      0.2978: real time      0.2992
    --------------------------------------------
      LOOP:  cpu time     54.8672: real time     55.2580

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.9391705E-02  (-0.7496176E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4785210 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.372887      0.000000     -0.649651 electrons x Angstroem
 Tr[quadrupol]     -1417.891323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162350 eV
 added-field ion interaction         15.617402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21050E+00    rms(broyden)= 0.21050E+00
  rms(prec ) = 0.25053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2695
  4.6628  4.3808  3.6489  3.3805  3.3805  2.8915  2.3903  2.3903  2.3106  2.3106
  1.1170  1.1170  2.1050  1.4652  1.4652  0.7103  1.4691  1.2847  1.2847  0.9944
  0.9944  0.5994  0.5994  0.8879  0.8879  0.7606  0.7606  0.3825  0.3825  0.2012
  0.2012  0.1030  0.5244  0.5244  0.5282  0.4291  0.3462  0.3462  0.2201  0.0836
  0.0001  0.0335  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.89958449
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.02182152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18859271
  PAW double counting   =     10800.50237990   -10825.37505847
  entropy T*S    EENTRO =        -0.01547542
  eigenvalues    EBANDS =     -1587.57899684
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33638435 eV

  energy without entropy =     -237.32090893  energy(sigma->0) =     -237.32864664


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.9915: real time      2.0024
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.8891: real time     50.2626
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5243: real time      4.5506
    MIXING:  cpu time      0.3041: real time      0.3057
    --------------------------------------------
      LOOP:  cpu time     56.7149: real time     57.1273

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2292715E-02  (-0.1971378E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4818797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377115      0.000000     -0.651651 electrons x Angstroem
 Tr[quadrupol]     -1418.093958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163351 eV
 added-field ion interaction         15.665496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19177E+00    rms(broyden)= 0.19177E+00
  rms(prec ) = 0.22811E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2901
  4.6847  4.3657  3.6046  3.1340  3.1340  2.0236  2.0236  2.8600  2.5854  2.5854
  2.2252  2.2252  1.2340  2.0061  2.0061  1.5819  0.6961  1.2003  1.2003  1.1246
  1.0823  0.9159  0.9159  0.6619  0.6619  0.2606  0.3886  0.3886  0.2064  0.2064
  0.7083  0.4440  0.4440  0.5410  0.5410  0.5383  0.5383  0.3233  0.3233  0.0876
  0.0256  0.0004  0.0185  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.94667747
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.58484000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18621800
  PAW double counting   =     10800.48313153   -10825.35574829
  entropy T*S    EENTRO =        -0.01481455
  eigenvalues    EBANDS =     -1588.05912660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33409164 eV

  energy without entropy =     -237.31927709  energy(sigma->0) =     -237.32668436


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.9887: real time      1.9995
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.2715: real time     47.6449
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5158: real time      4.5421
    MIXING:  cpu time      0.2874: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     54.0694: real time     54.4814

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4394872E-02  (-0.2829201E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4756804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.383666      0.000000     -0.654752 electrons x Angstroem
 Tr[quadrupol]     -1418.396643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164909 eV
 added-field ion interaction         15.740027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21716E+00    rms(broyden)= 0.21716E+00
  rms(prec ) = 0.25867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3299
  4.9857  4.4256  3.2513  3.2513  2.0444  2.0444  3.2136  2.5671  2.5671  2.6448
  2.6448  2.2837  1.0727  1.8550  1.5783  1.4057  1.1685  1.1685  0.6522  0.6522
  0.8381  0.8381  0.2465  0.2465  0.8076  0.7994  0.3934  0.3934  0.2725  0.2725
  0.0004  0.0645  0.0645  0.0687  0.0687  0.6446  0.2363  0.5056  0.5056  0.4524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.01965036
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.39015116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18387202
  PAW double counting   =     10800.44368059   -10825.31615673
  entropy T*S    EENTRO =        -0.01572138
  eigenvalues    EBANDS =     -1588.32807100
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33848651 eV

  energy without entropy =     -237.32276513  energy(sigma->0) =     -237.33062582


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.9927: real time      2.0032
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6876: real time     45.0206
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      4.4771: real time      4.5102
    MIXING:  cpu time      0.2724: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     51.4359: real time     51.8155

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2099267E-01  (-0.5671992E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.380383      0.000000     -0.653198 electrons x Angstroem
 Tr[quadrupol]     -1420.497346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164128 eV
 added-field ion interaction         15.702672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92252E-01    rms(broyden)= 0.92251E-01
  rms(prec ) = 0.10816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3427
  4.8151  4.4337  3.6415  3.6415  2.0919  2.0919  3.1744  2.7775  2.7775  2.4826
  2.2829  2.2829  1.0752  1.8728  1.5312  1.5312  1.3383  1.2366  1.2366  0.6373
  0.6373  0.2327  0.2327  0.9138  0.9138  0.4242  0.4242  0.0821  0.0821  0.0004
  0.0300  0.1332  0.1332  0.2211  0.2211  0.6307  0.6307  0.6026  0.6026  0.4753
  0.4753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.98307738
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.71987166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16763423
  PAW double counting   =     10798.98926682   -10823.85876672
  entropy T*S    EENTRO =        -0.00918153
  eigenvalues    EBANDS =     -1587.93406317
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.31749385 eV

  energy without entropy =     -237.30831231  energy(sigma->0) =     -237.31290308


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.9939: real time      2.0045
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.8638: real time     46.2392
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4681: real time      4.4963
    MIXING:  cpu time      0.2859: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     52.6179: real time     53.0338

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4491019E-01  (-0.1368019E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4752425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398582      0.000000     -0.661810 electrons x Angstroem
 Tr[quadrupol]     -1421.230574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168484 eV
 added-field ion interaction         15.909706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19830E+00    rms(broyden)= 0.19830E+00
  rms(prec ) = 0.23688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3417
  4.7680  4.1768  3.6332  3.6332  3.3434  3.3434  2.6486  2.6486  1.8187  1.8187
  2.2446  2.2446  1.0219  1.9263  1.9263  1.8163  1.3868  1.2051  1.2051  0.7909
  0.7909  0.6304  0.6304  0.8774  0.8774  0.2355  0.3881  0.3881  0.6360  0.6360
  0.5583  0.5583  0.5106  0.1009  0.2457  0.2457  0.0878  0.0878  0.0005  0.0300
  0.1166  0.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18575490
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.24932942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14050401
  PAW double counting   =     10798.62360730   -10823.49259053
  entropy T*S    EENTRO =        -0.01373584
  eigenvalues    EBANDS =     -1587.62102526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36240404 eV

  energy without entropy =     -237.34866820  energy(sigma->0) =     -237.35553612


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      2.0029: real time      2.0135
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.1351: real time     50.5065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4906: real time      4.5206
    MIXING:  cpu time      0.2910: real time      0.2924
    --------------------------------------------
      LOOP:  cpu time     56.9256: real time     57.3390

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2735301E-01  (-0.3294249E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4627445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413752      0.000000     -0.668988 electrons x Angstroem
 Tr[quadrupol]     -1421.700579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172159 eV
 added-field ion interaction         16.082271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25119E+00    rms(broyden)= 0.25119E+00
  rms(prec ) = 0.30242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3259
  4.6808  3.9145  3.9059  3.5708  3.5708  3.2679  1.9507  1.9507  2.5021  2.5021
  2.1372  2.1372  1.9754  1.9754  2.0497  0.8374  1.6031  1.2088  1.2088  0.8477
  0.8477  0.8824  0.8824  0.5702  0.5702  0.4630  0.4630  0.2413  0.2413  0.6306
  0.6306  0.5689  0.5689  0.5009  0.3467  0.1833  0.1833  0.0577  0.0577  0.0011
  0.0298  0.1824  0.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35464466
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.65319530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12335247
  PAW double counting   =     10797.46992613   -10822.33753867
  entropy T*S    EENTRO =        -0.01616655
  eigenvalues    EBANDS =     -1589.39519061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38975705 eV

  energy without entropy =     -237.37359050  energy(sigma->0) =     -237.38167378


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.9960: real time      2.0085
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.4302: real time     47.7992
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5031: real time      4.5298
    MIXING:  cpu time      0.3068: real time      0.3095
    --------------------------------------------
      LOOP:  cpu time     54.2422: real time     54.6531

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4211512E-01  (-0.6272157E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4416994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431137      0.000000     -0.677215 electrons x Angstroem
 Tr[quadrupol]     -1421.233602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176419 eV
 added-field ion interaction         16.280034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35883E+00    rms(broyden)= 0.35883E+00
  rms(prec ) = 0.43370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
  4.6234  3.9103  3.9103  3.2917  3.2917  3.2688  1.9834  1.9834  2.4535  2.4535
  2.4965  2.4965  2.0987  2.0987  1.9959  1.0524  1.0524  1.4338  1.1655  1.1655
  0.9054  0.9054  0.7195  0.7195  0.8312  0.8312  0.2168  0.4364  0.4364  0.6438
  0.6438  0.5385  0.5385  0.4937  0.0970  0.1800  0.1800  0.0868  0.0868  0.0005
  0.0298  0.2811  0.1956  0.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.54814827
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.17198001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12089380
  PAW double counting   =     10797.42181635   -10822.28936481
  entropy T*S    EENTRO =        -0.01863389
  eigenvalues    EBANDS =     -1591.10716268
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43187217 eV

  energy without entropy =     -237.41323828  energy(sigma->0) =     -237.42255523


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.9964: real time      2.0076
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2365: real time     49.6182
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4993: real time      4.5296
    MIXING:  cpu time      0.2829: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     56.0211: real time     56.4457

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1977716E-01  (-0.9224614E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4503755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427456      0.000000     -0.675473 electrons x Angstroem
 Tr[quadrupol]     -1421.001265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175513 eV
 added-field ion interaction         16.238161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31116E+00    rms(broyden)= 0.31116E+00
  rms(prec ) = 0.37618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3399
  4.8325  4.3814  3.5804  3.5804  3.0100  3.0100  2.1171  2.1171  2.4440  2.4440
  2.0278  2.0278  1.8542  1.8542  1.6098  1.6098  0.8656  0.8656  1.1030  1.1030
  0.3559  0.3559  0.7656  0.7656  0.4231  0.4231  0.6794  0.5440  0.5440  0.5297
  0.5297  0.2126  0.2126  0.1938  0.1938  0.2561  0.1095  0.0008  0.0322  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50718152
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.79796322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153253
  PAW double counting   =     10797.37000063   -10822.23749524
  entropy T*S    EENTRO =        -0.01829094
  eigenvalues    EBANDS =     -1591.42147108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41209501 eV

  energy without entropy =     -237.39380407  energy(sigma->0) =     -237.40294954


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.9987: real time      2.0094
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0650: real time     45.4673
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4749: real time      4.5038
    MIXING:  cpu time      0.2772: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     51.8217: real time     52.2651

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1532468E-01  (-0.5510757E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4605831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422772      0.000000     -0.673257 electrons x Angstroem
 Tr[quadrupol]     -1421.130593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174363 eV
 added-field ion interaction         16.184881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25807E+00    rms(broyden)= 0.25807E+00
  rms(prec ) = 0.31173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3589
  4.8306  4.3875  3.6576  3.6576  2.9862  2.9862  2.6229  2.6229  2.1435  2.1435
  2.5264  1.3713  1.3713  1.8438  1.8438  1.6746  1.6746  1.5585  0.8007  0.8007
  0.4560  0.4560  0.8410  0.8410  0.3140  0.3140  0.3350  0.3350  0.7013  0.7013
  0.5370  0.5370  0.5267  0.5267  0.1890  0.1890  0.2251  0.1279  0.0008  0.0294
  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45505156
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.43133306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11986841
  PAW double counting   =     10797.75452340   -10822.62247851
  entropy T*S    EENTRO =        -0.01613809
  eigenvalues    EBANDS =     -1591.72067485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39677033 eV

  energy without entropy =     -237.38063224  energy(sigma->0) =     -237.38870129


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.9989: real time      2.0108
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.6424: real time     49.0145
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4896: real time      4.5262
    MIXING:  cpu time      0.2810: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     55.4179: real time     55.8403

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3552537E-02  (-0.6512902E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4624327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420966      0.000000     -0.672402 electrons x Angstroem
 Tr[quadrupol]     -1420.836396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173920 eV
 added-field ion interaction         16.164330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24719E+00    rms(broyden)= 0.24719E+00
  rms(prec ) = 0.29882E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  4.7857  4.7857  3.5093  3.5093  3.2179  3.2179  3.1642  2.1863  2.1863  2.1687
  2.1687  2.3272  1.8962  1.8962  1.4578  1.4578  1.7218  1.7218  1.0052  1.0052
  0.7128  0.7128  0.7756  0.7756  0.2957  0.2957  0.2546  0.2546  0.3535  0.3535
  0.7028  0.6762  0.5744  0.4977  0.4977  0.2472  0.2472  0.2205  0.1626  0.0009
  0.0178  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43494265
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.57286880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11855044
  PAW double counting   =     10797.92354987   -10822.79179407
  entropy T*S    EENTRO =        -0.01551771
  eigenvalues    EBANDS =     -1592.55449099
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39321779 eV

  energy without entropy =     -237.37770009  energy(sigma->0) =     -237.38545894


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.9970: real time      2.0085
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.4361: real time     47.7862
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4603: real time      4.4958
    MIXING:  cpu time      0.2962: real time      0.2978
    --------------------------------------------
      LOOP:  cpu time     54.1956: real time     54.5943

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1427683E-01  (-0.3716926E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4694094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414649      0.000000     -0.669413 electrons x Angstroem
 Tr[quadrupol]     -1420.605006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172377 eV
 added-field ion interaction         16.092476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21151E+00    rms(broyden)= 0.21151E+00
  rms(prec ) = 0.25538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3760
  4.4162  4.4162  3.6852  3.6852  3.0768  3.0768  2.9675  2.1134  2.1134  2.7213
  2.3048  2.3048  1.9319  1.9319  1.9182  1.3741  1.3741  1.5963  1.5963  1.1883
  0.6931  0.6931  0.3433  0.3433  0.7997  0.7997  0.3342  0.3342  0.7736  0.7073
  0.5167  0.5167  0.2806  0.2806  0.5448  0.4925  0.2612  0.2612  0.2213  0.1061
  0.0006  0.0353  0.0353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36463173
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.11282087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11797337
  PAW double counting   =     10797.97491659   -10822.84333039
  entropy T*S    EENTRO =        -0.01441083
  eigenvalues    EBANDS =     -1592.93031135
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37894097 eV

  energy without entropy =     -237.36453014  energy(sigma->0) =     -237.37173555


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.9955: real time      2.0066
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.7170: real time     48.0938
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4879: real time      4.5182
    MIXING:  cpu time      0.3059: real time      0.3079
    --------------------------------------------
      LOOP:  cpu time     54.5125: real time     54.9327

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5800869E-02  (-0.5080609E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4745770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410245      0.000000     -0.667329 electrons x Angstroem
 Tr[quadrupol]     -1420.821119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171306 eV
 added-field ion interaction         16.042372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18791E+00    rms(broyden)= 0.18791E+00
  rms(prec ) = 0.22616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  4.4708  3.8708  3.8708  3.6971  3.6971  2.4647  2.4647  2.8117  2.8117  2.8101
  2.8101  2.3874  1.5177  1.5177  2.0745  1.9065  1.9065  1.5963  1.5963  0.7588
  1.2036  0.7473  0.7473  0.9225  0.9225  0.3302  0.3302  0.1975  0.5550  0.5550
  0.7442  0.7118  0.2610  0.2610  0.5897  0.4740  0.4740  0.2567  0.2423  0.2423
  0.0008  0.0983  0.0386  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31559888
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.37881331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11600606
  PAW double counting   =     10797.77648481   -10822.64484134
  entropy T*S    EENTRO =        -0.01337269
  eigenvalues    EBANDS =     -1592.60861331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37314010 eV

  energy without entropy =     -237.35976741  energy(sigma->0) =     -237.36645375


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9942
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.5610: real time     45.9617
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4722: real time      4.4988
    MIXING:  cpu time      0.2869: real time      0.2886
    --------------------------------------------
      LOOP:  cpu time     52.3091: real time     52.7493

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2253766E-01  (-0.2328704E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4837717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388981      0.000000     -0.657267 electrons x Angstroem
 Tr[quadrupol]     -1420.909742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166179 eV
 added-field ion interaction         15.800485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14132E+00    rms(broyden)= 0.14132E+00
  rms(prec ) = 0.16993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4433
  4.4696  4.4696  3.6625  3.6625  3.1495  3.1061  3.1061  2.8047  2.8047  2.4379
  2.4379  2.3081  1.6068  1.6068  1.9285  0.7025  1.7214  0.9803  0.9803  1.3087
  1.0988  0.7811  0.7811  0.1828  0.7795  0.6257  0.6257  0.6212  0.5716  0.5716
  0.3255  0.3255  0.3882  0.3882  0.0889  0.0889  0.0009  0.0384  0.0384  0.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07883861
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.70673762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11453580
  PAW double counting   =     10797.56003915   -10822.42863154
  entropy T*S    EENTRO =        -0.01126233
  eigenvalues    EBANDS =     -1591.02179531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35060244 eV

  energy without entropy =     -237.33934012  energy(sigma->0) =     -237.34497128


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.9635: real time      1.9740
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.1682: real time     50.5774
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4829: real time      4.5129
    MIXING:  cpu time      0.2757: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     56.8963: real time     57.3474

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1197713E-01  (-0.2941006E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.372622      0.000000     -0.649526 electrons x Angstroem
 Tr[quadrupol]     -1420.745466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162287 eV
 added-field ion interaction         15.614396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12010E+00    rms(broyden)= 0.12010E+00
  rms(prec ) = 0.14370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4358
  4.4685  4.4685  3.7551  3.1730  3.1730  3.1333  3.1333  2.3750  2.3750  2.3178
  2.3178  2.3973  1.8967  1.8967  1.9913  0.8707  1.8540  1.6005  1.0364  1.0364
  1.2269  1.0045  1.0045  0.1758  0.7837  0.7837  0.5167  0.5167  0.5925  0.5925
  0.6004  0.3822  0.3822  0.3106  0.3106  0.0947  0.0947  0.0011  0.0393  0.0393
  0.1433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.89664160
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.08967662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12702168
  PAW double counting   =     10798.62198649   -10823.49271520
  entropy T*S    EENTRO =        -0.01113148
  eigenvalues    EBANDS =     -1588.45516257
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33862531 eV

  energy without entropy =     -237.32749382  energy(sigma->0) =     -237.33305957


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.9562: real time      1.9667
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.0071: real time     48.3747
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4634: real time      4.4913
    MIXING:  cpu time      0.2865: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     54.7192: real time     55.1269

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1413250E-01  (-0.1774025E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4784320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375894      0.000000     -0.651074 electrons x Angstroem
 Tr[quadrupol]     -1419.263622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163062 eV
 added-field ion interaction         15.651613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17219E+00    rms(broyden)= 0.17219E+00
  rms(prec ) = 0.20666E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  4.4764  4.4764  3.8568  3.1684  3.1684  3.4726  2.7660  2.7660  2.4538  2.4538
  2.2518  2.2518  1.9974  1.9974  2.1870  1.9629  0.8845  1.6821  1.0344  1.0344
  1.2611  0.9365  0.9365  0.1901  0.7593  0.7593  0.7818  0.4511  0.4511  0.5977
  0.5977  0.4700  0.3423  0.3423  0.0955  0.0955  0.0009  0.0411  0.0411  0.1688
  0.1688  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.93308367
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.13665987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13527542
  PAW double counting   =     10799.12979101   -10824.00137816
  entropy T*S    EENTRO =        -0.01208599
  eigenvalues    EBANDS =     -1588.46519468
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35275781 eV

  energy without entropy =     -237.34067181  energy(sigma->0) =     -237.34671481


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.9549: real time      1.9668
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.8720: real time     49.2665
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4674: real time      4.4967
    MIXING:  cpu time      0.2950: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     55.5955: real time     56.0328

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5620753E-02  (-0.4589683E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4839818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370067      0.000000     -0.648316 electrons x Angstroem
 Tr[quadrupol]     -1418.632337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161684 eV
 added-field ion interaction         15.585324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15150E+00    rms(broyden)= 0.15150E+00
  rms(prec ) = 0.18088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4118
  4.4521  4.4521  3.8176  3.3934  3.0800  3.0800  2.9288  2.7676  2.4609  2.4609
  2.2522  2.2522  2.1988  1.8236  1.8236  0.9331  1.9393  1.6932  1.3015  1.0310
  1.0310  0.8477  0.8477  0.2346  0.6923  0.6923  0.7875  0.7489  0.7489  0.4740
  0.4740  0.5100  0.5100  0.5322  0.5322  0.2579  0.2579  0.0832  0.0832  0.0009
  0.0416  0.0416  0.1377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86817348
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.74010641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13535693
  PAW double counting   =     10799.16579567   -10824.03741392
  entropy T*S    EENTRO =        -0.01207216
  eigenvalues    EBANDS =     -1588.79128146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34713705 eV

  energy without entropy =     -237.33506489  energy(sigma->0) =     -237.34110097


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.9560: real time      1.9671
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.3699: real time     47.7532
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4608: real time      4.4851
    MIXING:  cpu time      0.3081: real time      0.3099
    --------------------------------------------
      LOOP:  cpu time     54.1008: real time     54.5212

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4362090E-02  (-0.1779837E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4826318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.368876      0.000000     -0.647753 electrons x Angstroem
 Tr[quadrupol]     -1417.447025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161403 eV
 added-field ion interaction         15.571773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16658E+00    rms(broyden)= 0.16658E+00
  rms(prec ) = 0.19868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4015
  4.4733  4.4733  3.8577  3.3446  3.1277  2.8328  2.8328  2.7348  2.3034  2.3034
  2.4697  2.2174  2.2174  2.0724  2.0724  0.9453  1.8713  1.6346  0.9161  0.9161
  1.3073  1.1196  1.1196  0.9983  0.2552  0.7588  0.7588  0.4144  0.4144  0.7771
  0.6742  0.6742  0.5545  0.5545  0.3777  0.3777  0.2876  0.2876  0.0693  0.0693
  0.0020  0.0401  0.0401  0.1187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85490355
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.62024575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13916015
  PAW double counting   =     10799.40958781   -10824.28139809
  entropy T*S    EENTRO =        -0.01314496
  eigenvalues    EBANDS =     -1588.90477265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35149914 eV

  energy without entropy =     -237.33835418  energy(sigma->0) =     -237.34492666


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9658
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2232: real time     49.5966
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      4.4806: real time      4.5132
    MIXING:  cpu time      0.2831: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     55.9487: real time     56.3671

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3965854E-03  (-0.1036737E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4829446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.368794      0.000000     -0.647714 electrons x Angstroem
 Tr[quadrupol]     -1417.494904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161383 eV
 added-field ion interaction         15.570848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16449E+00    rms(broyden)= 0.16449E+00
  rms(prec ) = 0.19618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4144
  4.5893  4.5893  3.7953  3.5720  2.5126  2.5126  2.7491  2.7491  2.7935  2.7935
  1.1273  2.1617  2.1617  1.8810  1.8810  1.3689  1.3689  1.4009  1.4009  0.7403
  0.7403  0.3915  0.3915  0.9367  0.9367  0.7052  0.6330  0.6330  0.6043  0.6043
  0.3929  0.3929  0.3272  0.2093  0.2093  0.0006  0.0168  0.1211  0.1211  0.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85399740
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.59918435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13879751
  PAW double counting   =     10799.39585538   -10824.26765784
  entropy T*S    EENTRO =        -0.01301836
  eigenvalues    EBANDS =     -1588.92430311
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35110256 eV

  energy without entropy =     -237.33808420  energy(sigma->0) =     -237.34459338


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.9525: real time      1.9658
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.5566: real time     45.8962
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4605: real time      4.4863
    MIXING:  cpu time      0.2776: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     52.2533: real time     52.6339

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3804493E-02  (-0.4655683E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4772232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373324      0.000000     -0.649857 electrons x Angstroem
 Tr[quadrupol]     -1417.202625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162453 eV
 added-field ion interaction         15.622372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19383E+00    rms(broyden)= 0.19383E+00
  rms(prec ) = 0.23148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  4.6445  4.6445  3.9240  3.6979  2.6024  2.6024  3.1520  3.1520  2.7818  2.7818
  1.1755  2.1497  2.1497  1.9223  1.9223  1.5155  1.5155  1.4592  1.2119  1.2119
  0.7388  0.7388  0.3419  0.3419  0.8319  0.8319  0.7768  0.7498  0.5887  0.5887
  0.3575  0.3575  0.4979  0.3852  0.1535  0.1535  0.1933  0.0669  0.0039  0.0039
  0.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.90445109
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.72291024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14005174
  PAW double counting   =     10799.36331153   -10824.23503714
  entropy T*S    EENTRO =        -0.01419592
  eigenvalues    EBANDS =     -1589.85498891
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35490705 eV

  energy without entropy =     -237.34071113  energy(sigma->0) =     -237.34780909


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.9535: real time      1.9645
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2913: real time     49.6615
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4858: real time      4.5129
    MIXING:  cpu time      0.2846: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     56.0211: real time     56.4309

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1841200E-03  (-0.3158681E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373283      0.000000     -0.649838 electrons x Angstroem
 Tr[quadrupol]     -1417.362123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162444 eV
 added-field ion interaction         15.621909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19288E+00    rms(broyden)= 0.19288E+00
  rms(prec ) = 0.23023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4410
  4.5541  4.5541  3.9359  3.6556  2.7839  2.7839  3.0177  3.0177  2.9668  2.9668
  2.3591  2.3591  1.0682  1.9132  1.9132  1.8151  1.3836  1.3836  0.4148  0.4148
  0.7402  0.7402  1.1650  1.1650  0.8691  0.8067  0.8067  0.6591  0.6591  0.3777
  0.3777  0.6386  0.6386  0.4418  0.4418  0.2304  0.2304  0.1169  0.0662  0.0662
  0.0001  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.90399785
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.86902810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14090086
  PAW double counting   =     10799.46810823   -10824.33986971
  entropy T*S    EENTRO =        -0.01428242
  eigenvalues    EBANDS =     -1589.70896043
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35472293 eV

  energy without entropy =     -237.34044051  energy(sigma->0) =     -237.34758172


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.9580: real time      1.9696
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.9571: real time     42.2660
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4638: real time      4.4915
    MIXING:  cpu time      0.2956: real time      0.2971
    --------------------------------------------
      LOOP:  cpu time     48.6806: real time     49.0303

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5070534E-03  (-0.6808976E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374903      0.000000     -0.650605 electrons x Angstroem
 Tr[quadrupol]     -1417.707417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162827 eV
 added-field ion interaction         15.640339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19329E+00    rms(broyden)= 0.19329E+00
  rms(prec ) = 0.23074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  4.5474  4.5474  3.9455  3.9455  2.5431  2.5431  3.2593  2.9176  2.9176  1.1082
  2.5085  2.5085  2.0961  2.0961  2.3771  1.8021  1.8021  1.3256  1.3256  0.3802
  0.7375  0.7375  1.2327  1.2327  0.2348  0.2348  0.0066  0.0031  0.0769  0.0769
  0.0910  0.3354  0.3354  0.8687  0.8687  0.2651  0.7164  0.7164  0.7795  0.4634
  0.4634  0.5861  0.5861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92204454
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.04416341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14169092
  PAW double counting   =     10799.75250021   -10824.62460995
  entropy T*S    EENTRO =        -0.01432159
  eigenvalues    EBANDS =     -1589.55278150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35522998 eV

  energy without entropy =     -237.34090839  energy(sigma->0) =     -237.34806919


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.9520: real time      1.9627
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2704: real time     45.6270
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4821: real time      4.5081
    MIXING:  cpu time      0.3034: real time      0.3055
    --------------------------------------------
      LOOP:  cpu time     52.0141: real time     52.4096

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5622353E-02  (-0.3011505E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4846924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377947      0.000000     -0.652045 electrons x Angstroem
 Tr[quadrupol]     -1419.055681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163549 eV
 added-field ion interaction         15.674964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15640E+00    rms(broyden)= 0.15640E+00
  rms(prec ) = 0.18649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4685
  4.5501  4.5501  3.9607  3.9607  3.0064  3.0064  3.5867  2.9321  2.9321  1.1792
  2.4325  2.4325  2.0707  2.0707  2.2793  2.0728  2.0728  1.3130  1.3130  0.8230
  0.8230  1.2887  0.3753  0.9590  0.9590  0.9397  0.7923  0.7923  0.1615  0.3261
  0.3261  0.7244  0.6253  0.6253  0.5943  0.5038  0.5038  0.2514  0.2514  0.0006
  0.0643  0.0643  0.0354  0.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95594793
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.24620040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13987502
  PAW double counting   =     10800.31277212   -10825.18555148
  entropy T*S    EENTRO =        -0.01266934
  eigenvalues    EBANDS =     -1589.37819229
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34960763 eV

  energy without entropy =     -237.33693829  energy(sigma->0) =     -237.34327296


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.9501: real time      1.9629
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.8339: real time     50.2109
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4563: real time      4.4839
    MIXING:  cpu time      0.2860: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     56.5321: real time     56.9511

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5555070E-03  (-0.4768786E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4855228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378385      0.000000     -0.652253 electrons x Angstroem
 Tr[quadrupol]     -1419.500971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163653 eV
 added-field ion interaction         15.679953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15116E+00    rms(broyden)= 0.15116E+00
  rms(prec ) = 0.18030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
  4.5742  4.5742  4.0751  2.5516  2.5516  3.1729  3.1729  3.0492  3.0492  2.4780
  2.4780  1.0084  2.0013  2.0013  1.6682  1.6682  1.5792  1.2006  1.2006  1.3666
  0.3356  0.5579  0.5579  0.3301  0.3301  0.1234  0.1234  0.0001  0.0141  0.0871
  0.0871  0.7189  0.7189  0.8585  0.8585  0.9160  0.3062  0.3938  0.5366  0.7446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96083239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.56019044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13961532
  PAW double counting   =     10800.36772120   -10825.24045902
  entropy T*S    EENTRO =        -0.01230399
  eigenvalues    EBANDS =     -1589.06867839
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34905212 eV

  energy without entropy =     -237.33674814  energy(sigma->0) =     -237.34290013


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9660
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.1748: real time     49.5687
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4852: real time      4.5176
    MIXING:  cpu time      0.2743: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time     55.8953: real time     56.3345

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5120265E-02  (-0.9451218E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377635      0.000000     -0.651897 electrons x Angstroem
 Tr[quadrupol]     -1420.200035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163475 eV
 added-field ion interaction         15.671412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12392E+00    rms(broyden)= 0.12392E+00
  rms(prec ) = 0.14777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  4.7834  4.7834  4.1192  2.6521  2.6521  3.1498  3.1498  3.0207  3.0207  2.5745
  2.5745  1.1185  1.9018  1.8171  1.8171  1.5903  1.5903  1.2337  1.2337  1.3181
  1.3181  0.1694  0.3359  0.3359  0.1873  0.1873  0.4905  0.4905  0.9596  0.9596
  0.9155  0.7104  0.7104  0.0004  0.0148  0.0266  0.1398  0.3100  0.3869  0.6257
  0.5882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95247025
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.91473781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14053847
  PAW double counting   =     10800.43855832   -10825.31133355
  entropy T*S    EENTRO =        -0.01027551
  eigenvalues    EBANDS =     -1588.70356284
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34393186 eV

  energy without entropy =     -237.33365635  energy(sigma->0) =     -237.33879410


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.9533: real time      1.9663
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1031: real time     47.4582
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      4.4572: real time      4.4830
    MIXING:  cpu time      0.2870: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     53.8065: real time     54.2019

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1541606E-02  (-0.1607104E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379760      0.000000     -0.652903 electrons x Angstroem
 Tr[quadrupol]     -1420.354054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163979 eV
 added-field ion interaction         15.695586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13413E+00    rms(broyden)= 0.13413E+00
  rms(prec ) = 0.15997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  4.8357  4.7119  4.2739  2.7736  2.7736  2.9886  2.9886  3.0175  3.0175  2.8578
  2.6190  2.6190  2.0557  2.0557  1.6318  1.6318  1.2188  1.2188  1.2617  1.2617
  0.3868  0.3868  0.4469  0.4469  0.7130  0.7130  0.9581  0.9581  0.9015  0.6989
  0.6989  0.2020  0.2020  0.0004  0.0146  0.0699  0.0699  0.2628  0.2628  0.4146
  0.6111  0.5841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97613948
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.87060682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13947180
  PAW double counting   =     10800.45342307   -10825.32617009
  entropy T*S    EENTRO =        -0.01114722
  eigenvalues    EBANDS =     -1588.77099448
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34547346 eV

  energy without entropy =     -237.33432624  energy(sigma->0) =     -237.33989985


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.9534: real time      1.9655
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.2748: real time     42.5915
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4917: real time      4.5193
    MIXING:  cpu time      0.2958: real time      0.2972
    --------------------------------------------
      LOOP:  cpu time     49.0218: real time     49.3798

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.8889936E-03  (-0.1975260E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4859537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.382206      0.000000     -0.654060 electrons x Angstroem
 Tr[quadrupol]     -1420.530696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164561 eV
 added-field ion interaction         15.723410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14390E+00    rms(broyden)= 0.14390E+00
  rms(prec ) = 0.17178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4614
  4.9453  4.7363  3.9522  3.1494  3.1494  2.3770  2.3770  3.0067  3.0067  2.8831
  2.4729  2.4729  2.1611  1.8958  1.8958  1.5794  1.5794  1.7320  0.7902  0.7902
  0.9749  0.9749  1.1213  0.9793  0.9793  0.3284  0.3284  0.3732  0.3732  0.0642
  0.0642  0.0006  0.0173  0.0674  0.1568  0.3510  0.3510  0.8867  0.8867  0.6923
  0.6923  0.6612  0.5615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.00338183
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.70697456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13812500
  PAW double counting   =     10800.40849960   -10825.28113461
  entropy T*S    EENTRO =        -0.01177965
  eigenvalues    EBANDS =     -1588.96089088
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34636246 eV

  energy without entropy =     -237.33458281  energy(sigma->0) =     -237.34047263


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.9524: real time      1.9646
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.7614: real time     41.0586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4575: real time      4.4844
    MIXING:  cpu time      0.3053: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     47.4826: real time     47.8203

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.4875274E-03  (-0.3517060E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379354      0.000000     -0.652711 electrons x Angstroem
 Tr[quadrupol]     -1420.429388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163883 eV
 added-field ion interaction         15.690975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13592E+00    rms(broyden)= 0.13592E+00
  rms(prec ) = 0.16213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4874
  5.0272  4.7191  3.9597  2.6616  2.6616  3.2049  3.2049  3.2697  2.9611  2.9611
  2.5094  2.5094  2.4702  1.8643  1.8643  1.7084  1.7084  1.2005  1.2005  1.4585
  0.5169  0.5169  1.1860  1.1860  0.2265  0.2265  0.1219  0.1219  0.8306  0.8306
  0.0005  0.0117  0.0727  0.1273  0.9406  0.8500  0.8500  0.6981  0.6981  0.3440
  0.3440  0.6857  0.5671  0.3692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97162500
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.09809200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13991529
  PAW double counting   =     10800.43355290   -10825.30625228
  entropy T*S    EENTRO =        -0.01127655
  eigenvalues    EBANDS =     -1588.53975808
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34587493 eV

  energy without entropy =     -237.33459838  energy(sigma->0) =     -237.34023665


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.9821: real time      1.9939
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     44.6556: real time     45.0149
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4834: real time      4.5135
    MIXING:  cpu time      0.2818: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time     51.4146: real time     51.8172

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1632919E-02  (-0.1123035E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373115      0.000000     -0.649759 electrons x Angstroem
 Tr[quadrupol]     -1420.393492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162404 eV
 added-field ion interaction         15.619995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12093E+00    rms(broyden)= 0.12093E+00
  rms(prec ) = 0.14423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5606
  4.9335  3.4836  3.4836  4.2078  4.0131  4.0131  3.1587  3.1587  2.8201  2.8201
  2.5956  2.2970  2.2970  1.9888  1.2536  1.2536  1.6338  1.6338  1.2840  1.0349
  1.0349  0.9319  0.9319  0.3265  0.3265  0.1156  0.1156  0.8417  0.7260  0.7260
  0.7287  0.4983  0.4983  0.3684  0.3684  0.3971  0.0660  0.0369  0.0206  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.90212400
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.95478555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14344864
  PAW double counting   =     10800.50323259   -10825.37608576
  entropy T*S    EENTRO =        -0.01005577
  eigenvalues    EBANDS =     -1587.61653095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34424201 eV

  energy without entropy =     -237.33418624  energy(sigma->0) =     -237.33921413


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.9435: real time      1.9576
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.1383: real time     43.4808
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      4.4560: real time      4.4814
    MIXING:  cpu time      0.2707: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     49.8177: real time     50.2012

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1647132E-01  (-0.2614473E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4755839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381586      0.000000     -0.653767 electrons x Angstroem
 Tr[quadrupol]     -1421.874625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164414 eV
 added-field ion interaction         15.716359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19417E+00    rms(broyden)= 0.19417E+00
  rms(prec ) = 0.23275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5518
  4.9219  4.3184  4.3184  4.1833  3.4739  3.4739  3.0495  3.0495  2.9974  2.7045
  2.7045  2.3467  2.3467  1.9788  1.6380  1.6380  1.5361  1.0234  1.0234  1.3034
  0.4188  0.4188  0.9835  0.9835  0.8970  0.8970  0.8007  0.7170  0.7170  0.1098
  0.1098  0.1179  0.1179  0.3923  0.3923  0.5573  0.4875  0.3605  0.0007  0.0116
  0.1038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99647765
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.42789215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14167769
  PAW double counting   =     10800.76422628   -10825.63749876
  entropy T*S    EENTRO =        -0.01350131
  eigenvalues    EBANDS =     -1586.24861353
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36071333 eV

  energy without entropy =     -237.34721202  energy(sigma->0) =     -237.35396267


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      1.9519: real time      1.9667
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.3693: real time     47.7552
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4595: real time      4.5004
    MIXING:  cpu time      0.2821: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     54.0688: real time     54.5128

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2363698E-02  (-0.1997160E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.380699      0.000000     -0.653347 electrons x Angstroem
 Tr[quadrupol]     -1423.120823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164203 eV
 added-field ion interaction         15.706269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17563E+00    rms(broyden)= 0.17563E+00
  rms(prec ) = 0.21108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  4.9234  4.2129  4.2129  4.2624  3.5616  3.5616  3.1870  3.1870  3.0081  2.6779
  2.6779  2.4748  2.1254  2.1254  1.4068  1.4068  1.5762  1.5762  1.5973  1.3502
  0.9636  0.9636  1.0135  1.0135  0.8283  0.8283  0.3680  0.3680  0.7935  0.6919
  0.6919  0.1246  0.1246  0.0002  0.0125  0.0851  0.0851  0.1594  0.3694  0.3694
  0.4736  0.5602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.98659897
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.55898054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14015301
  PAW double counting   =     10800.80063543   -10825.67413030
  entropy T*S    EENTRO =        -0.01215908
  eigenvalues    EBANDS =     -1585.10487793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35834963 eV

  energy without entropy =     -237.34619055  energy(sigma->0) =     -237.35227009


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      1.9517: real time      1.9640
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.6700: real time     46.0939
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4667: real time      4.4951
    MIXING:  cpu time      0.2961: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     52.3906: real time     52.8578

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2957455E-02  (-0.4815385E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4780730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378861      0.000000     -0.652478 electrons x Angstroem
 Tr[quadrupol]     -1423.486538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163766 eV
 added-field ion interaction         15.685358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17188E+00    rms(broyden)= 0.17188E+00
  rms(prec ) = 0.20679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5854
  5.0527  3.9178  3.9178  4.2090  4.2090  4.2635  3.1801  3.1801  3.0051  2.0753
  2.0753  2.5437  2.5437  2.2977  1.9937  1.9937  1.4466  1.4466  1.5897  1.1696
  1.1696  1.2448  0.7256  0.7256  1.0198  1.0198  0.1127  0.1127  0.3389  0.3389
  0.0530  0.0530  0.0155  0.0001  0.7840  0.7840  0.7412  0.7412  0.3421  0.3421
  0.3338  0.4864  0.5778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96612484
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.60854335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13849119
  PAW double counting   =     10801.01474140   -10825.88866871
  entropy T*S    EENTRO =        -0.01169050
  eigenvalues    EBANDS =     -1584.03617277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36130709 eV

  energy without entropy =     -237.34961659  energy(sigma->0) =     -237.35546184


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      1.9571: real time      1.9686
    SETDIJ:  cpu time      0.0054: real time      0.0056
     EDDAV:  cpu time     47.4371: real time     47.7832
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4808: real time      4.5143
    MIXING:  cpu time      0.3015: real time      0.3033
    --------------------------------------------
      LOOP:  cpu time     54.1829: real time     54.5760

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4944479E-02  (-0.1949877E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4783390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373887      0.000000     -0.650124 electrons x Angstroem
 Tr[quadrupol]     -1423.667474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162587 eV
 added-field ion interaction         15.628782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16906E+00    rms(broyden)= 0.16906E+00
  rms(prec ) = 0.20344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5430
  4.7732  4.4895  4.4895  4.1779  3.4426  3.4426  3.1910  3.1910  3.1829  2.9254
  0.9916  2.3443  2.3443  1.9507  1.9507  1.4310  1.4310  1.8161  1.3818  1.3818
  0.4916  0.4916  0.3193  1.3763  1.1241  1.1241  1.0988  0.9825  0.8747  0.8747
  0.7917  0.7917  0.0479  0.0479  0.0010  0.0191  0.0489  0.3242  0.3242  0.3799
  0.3799  0.4753  0.5099  0.6635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91072866
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.87368160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13583103
  PAW double counting   =     10800.95910796   -10825.83327676
  entropy T*S    EENTRO =        -0.01137029
  eigenvalues    EBANDS =     -1582.71800136
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36625157 eV

  energy without entropy =     -237.35488128  energy(sigma->0) =     -237.36056642


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      1.9553: real time      1.9685
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.3465: real time     48.6987
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4576: real time      4.4890
    MIXING:  cpu time      0.2870: real time      0.2891
    --------------------------------------------
      LOOP:  cpu time     55.0528: real time     55.4517

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2603779E-02  (-0.1941647E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4786194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.372524      0.000000     -0.649479 electrons x Angstroem
 Tr[quadrupol]     -1423.830274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162264 eV
 added-field ion interaction         15.613272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16703E+00    rms(broyden)= 0.16703E+00
  rms(prec ) = 0.20106E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5880
  5.2871  4.2983  4.2983  3.9842  3.4356  3.4356  3.5395  3.2342  3.2342  2.8302
  2.8302  2.2623  0.8209  0.8209  1.7970  1.7970  1.6921  1.6921  1.2539  1.2539
  1.0628  1.0198  1.0198  0.1964  0.7379  0.7379  0.7829  0.7829  0.7716  0.0619
  0.0116  0.0004  0.1369  0.1369  0.2521  0.2521  0.4892  0.4892  0.3908  0.3908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.89554074
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.05133958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13444027
  PAW double counting   =     10800.92214931   -10825.79627697
  entropy T*S    EENTRO =        -0.01129239
  eigenvalues    EBANDS =     -1582.52127997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36364779 eV

  energy without entropy =     -237.35235540  energy(sigma->0) =     -237.35800159


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      1.9524: real time      1.9633
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.0912: real time     47.4567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4761: real time      4.5060
    MIXING:  cpu time      0.2705: real time      0.2723
    --------------------------------------------
      LOOP:  cpu time     53.7962: real time     54.2043

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.7119210E-02  (-0.4822292E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4794774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.365968      0.000000     -0.646377 electrons x Angstroem
 Tr[quadrupol]     -1423.088854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160718 eV
 added-field ion interaction         15.538701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16144E+00    rms(broyden)= 0.16144E+00
  rms(prec ) = 0.19447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  4.6795  4.2542  4.2542  4.1567  4.1567  3.5542  3.5542  3.7056  2.9242  2.9242
  2.3886  2.3886  1.0749  1.0749  2.3391  1.8783  1.8783  1.4560  1.4560  1.4316
  1.4316  0.1832  0.0916  1.0963  0.9371  0.9371  0.7353  0.7353  0.7901  0.7901
  0.7797  0.0001  0.0014  0.0828  0.1651  0.3395  0.3395  0.3139  0.4132  0.4941
  0.4941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.82251582
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.41416944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13111938
  PAW double counting   =     10800.35459640   -10825.22819966
  entropy T*S    EENTRO =        -0.01131071
  eigenvalues    EBANDS =     -1583.07549117
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35652858 eV

  energy without entropy =     -237.34521786  energy(sigma->0) =     -237.35087322


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      1.9504: real time      1.9658
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.9087: real time     49.2888
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4630: real time      4.4882
    MIXING:  cpu time      0.2867: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     55.6148: real time     56.0371

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2202915E-02  (-0.3688087E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4789570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.369572      0.000000     -0.648082 electrons x Angstroem
 Tr[quadrupol]     -1422.836444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161567 eV
 added-field ion interaction         15.579690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16407E+00    rms(broyden)= 0.16407E+00
  rms(prec ) = 0.19749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6402
  5.2705  4.5448  4.5448  3.5156  3.5156  3.9619  3.9364  3.9364  3.1259  3.1259
  2.5715  2.5715  2.1574  2.1574  1.5438  1.5438  1.6936  1.6936  0.7681  0.7681
  0.5288  1.1603  1.1603  0.8602  0.8602  0.9300  0.9300  0.1001  0.1001  0.0051
  0.0015  0.0482  0.7720  0.7720  0.7933  0.2501  0.3036  0.3036  0.6679  0.4621
  0.4621  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86265634
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.90167852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12631259
  PAW double counting   =     10799.89580366   -10824.76881848
  entropy T*S    EENTRO =        -0.01130757
  eigenvalues    EBANDS =     -1583.62611031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35873149 eV

  energy without entropy =     -237.34742392  energy(sigma->0) =     -237.35307771


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      1.9508: real time      1.9619
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.6475: real time     45.9790
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4991: real time      4.5267
    MIXING:  cpu time      0.2954: real time      0.2972
    --------------------------------------------
      LOOP:  cpu time     52.3988: real time     52.7709

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1882519E-02  (-0.1250384E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4786944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.370176      0.000000     -0.648368 electrons x Angstroem
 Tr[quadrupol]     -1422.871363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161709 eV
 added-field ion interaction         15.586568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16555E+00    rms(broyden)= 0.16555E+00
  rms(prec ) = 0.19925E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6341
  5.7786  4.5179  4.5179  3.4955  3.4955  3.9986  3.9986  3.8927  3.1643  3.1643
  2.6881  2.6881  2.1850  2.1850  0.8815  0.8815  1.5179  1.5179  1.7210  0.4555
  1.5569  0.8667  0.8667  1.1328  1.1328  0.9162  0.9162  0.1668  0.1668  0.0410
  0.0000  0.0013  0.1499  0.3912  0.3912  0.2893  0.3834  0.4999  0.4999  0.8507
  0.8507  0.7831  0.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86939106
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.97216124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12681933
  PAW double counting   =     10799.92455729   -10824.79761968
  entropy T*S    EENTRO =        -0.01130345
  eigenvalues    EBANDS =     -1583.56470811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36061401 eV

  energy without entropy =     -237.34931056  energy(sigma->0) =     -237.35496229


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      1.9526: real time      1.9646
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.6680: real time     41.0248
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4616: real time      4.4884
    MIXING:  cpu time      0.2997: real time      0.3015
    --------------------------------------------
      LOOP:  cpu time     47.3879: real time     47.7854

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.7897523E-03  (-0.2082142E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4787263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.369743      0.000000     -0.648163 electrons x Angstroem
 Tr[quadrupol]     -1422.543414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161607 eV
 added-field ion interaction         15.581642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16558E+00    rms(broyden)= 0.16558E+00
  rms(prec ) = 0.19924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6749
  5.9853  5.0050  4.4538  4.0745  4.0745  3.5208  3.5208  3.4994  3.3018  3.1329
  3.1329  2.4555  2.4555  0.9755  0.9755  2.3813  2.2431  1.5291  1.5291  1.6916
  1.2631  1.2631  0.8565  0.8565  0.1236  0.1236  0.9800  0.9800  0.9858  0.8849
  0.8849  0.0013  0.0013  0.0482  0.2922  0.2922  0.2650  0.2650  0.7855  0.6485
  0.6485  0.3754  0.4655  0.4655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.86456733
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.77023287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12574818
  PAW double counting   =     10799.84463029   -10824.71754722
  entropy T*S    EENTRO =        -0.01130667
  eigenvalues    EBANDS =     -1583.76009410
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35982426 eV

  energy without entropy =     -237.34851759  energy(sigma->0) =     -237.35417092


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      1.9547: real time      1.9656
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.6233: real time     45.9758
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      4.4911: real time      4.5185
    MIXING:  cpu time      0.2853: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     52.3618: real time     52.7539

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1359404E-02  (-0.4523991E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4785422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.368995      0.000000     -0.647809 electrons x Angstroem
 Tr[quadrupol]     -1420.496745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161431 eV
 added-field ion interaction         15.573126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16832E+00    rms(broyden)= 0.16832E+00
  rms(prec ) = 0.20228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7437
  6.4665  5.1650  3.9927  3.9927  3.8698  3.7021  3.7021  3.0725  3.0725  3.1954
  3.1954  2.3820  2.3820  1.8245  1.8245  2.3996  2.2074  1.2475  1.2475  1.2239
  1.2239  0.9995  0.9995  0.0994  0.2816  0.2816  0.0013  0.0061  0.0406  0.2216
  0.2216  0.5221  0.5221  0.3584  0.3584  0.8196  0.6966  0.6966  0.6882  0.5447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85622842
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.61567296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12583975
  PAW double counting   =     10799.96549775   -10824.83844843
  entropy T*S    EENTRO =        -0.01153423
  eigenvalues    EBANDS =     -1584.90478596
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35846486 eV

  energy without entropy =     -237.34693063  energy(sigma->0) =     -237.35269774


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      1.9442: real time      1.9549
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0205: real time     45.3637
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4587: real time      4.4851
    MIXING:  cpu time      0.2761: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     51.7055: real time     52.0872

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.5438174E-02  (-0.4122717E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4836426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.355369      0.000000     -0.641361 electrons x Angstroem
 Tr[quadrupol]     -1420.442073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158233 eV
 added-field ion interaction         15.418125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14939E+00    rms(broyden)= 0.14939E+00
  rms(prec ) = 0.17859E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7427
  5.9426  5.5199  4.2193  4.2193  3.9495  3.9495  3.1205  3.1205  3.3729  3.1219
  3.1219  2.6962  2.3296  2.3296  2.2484  1.9859  1.9859  1.3815  1.3815  1.2543
  1.2543  0.3248  0.3248  0.9235  0.9235  0.2230  0.2230  0.0161  0.0161  0.0006
  0.1488  0.8196  0.8196  0.5684  0.5684  0.3549  0.3819  0.4080  0.4892  0.7054
  0.7054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.70442459
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.26331581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13975041
  PAW double counting   =     10800.31958107   -10825.19329457
  entropy T*S    EENTRO =        -0.01145423
  eigenvalues    EBANDS =     -1582.11312895
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35302668 eV

  energy without entropy =     -237.34157246  energy(sigma->0) =     -237.34729957


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      1.9437: real time      1.9542
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.7666: real time     48.1259
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4670: real time      4.5017
    MIXING:  cpu time      0.2816: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     54.4651: real time     54.8714

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1586633E-02  (-0.6879143E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.355033      0.000000     -0.641202 electrons x Angstroem
 Tr[quadrupol]     -1420.277335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158155 eV
 added-field ion interaction         15.414303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13893E+00    rms(broyden)= 0.13893E+00
  rms(prec ) = 0.16578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7191
  6.0965  5.5327  4.2848  3.8062  3.7606  3.7606  3.3185  3.1987  3.1987  2.6821
  2.6821  2.7802  2.7802  2.6444  2.2611  2.2611  1.8921  1.0383  1.0383  1.3854
  1.3854  1.2679  1.2679  0.1699  0.0717  0.0007  0.0160  0.2097  0.2097  0.5584
  0.5584  0.1489  0.7952  0.7952  0.2866  0.7850  0.4732  0.4732  0.6565  0.6565
  0.4468  0.5658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.70068108
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.01174082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13889792
  PAW double counting   =     10800.29279487   -10825.16645736
  entropy T*S    EENTRO =        -0.01096528
  eigenvalues    EBANDS =     -1582.35906126
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35144005 eV

  energy without entropy =     -237.34047476  energy(sigma->0) =     -237.34595741


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      1.9554: real time      1.9688
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6998: real time     45.0477
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4670: real time      4.4940
    MIXING:  cpu time      0.2952: real time      0.2970
    --------------------------------------------
      LOOP:  cpu time     51.4235: real time     51.8136

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4992385E-02  (-0.1987293E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.352355      0.000000     -0.639935 electrons x Angstroem
 Tr[quadrupol]     -1419.456108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157530 eV
 added-field ion interaction         15.383841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12060E+00    rms(broyden)= 0.12060E+00
  rms(prec ) = 0.14378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7189
  6.8093  5.5247  4.3297  3.8974  3.5560  3.5560  3.1904  3.1904  3.2450  2.4993
  2.4993  2.6779  2.6779  2.8707  2.5618  2.5618  1.5559  1.5559  1.5748  1.3034
  1.3034  0.1908  1.2257  0.9017  0.9017  0.1901  0.1901  0.0213  0.0008  0.0217
  0.2036  0.2036  0.9035  0.9035  0.2915  0.3844  0.4417  0.4417  0.7474  0.7474
  0.6914  0.6914  0.6757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.67084318
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.81614259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13828236
  PAW double counting   =     10800.19176991   -10825.06533882
  entropy T*S    EENTRO =        -0.00945748
  eigenvalues    EBANDS =     -1582.52081503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34644766 eV

  energy without entropy =     -237.33699018  energy(sigma->0) =     -237.34171892


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      1.9587: real time      1.9709
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.7448: real time     46.1125
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4676: real time      4.5099
    MIXING:  cpu time      0.3001: real time      0.3021
    --------------------------------------------
      LOOP:  cpu time     52.4770: real time     52.9013

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1820701E-02  (-0.3463135E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4916507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.350581      0.000000     -0.639096 electrons x Angstroem
 Tr[quadrupol]     -1419.148575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157117 eV
 added-field ion interaction         15.363664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11712E+00    rms(broyden)= 0.11712E+00
  rms(prec ) = 0.13962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7103
  6.6271  5.3579  4.3958  4.0113  3.5585  3.5585  3.1707  3.1707  3.2041  2.6707
  2.6707  2.3323  2.3323  2.7107  2.6056  2.6056  2.0659  1.5719  1.5719  1.3065
  1.3065  1.0401  1.0401  1.2120  0.1475  0.2737  0.2737  1.0405  1.0405  0.0089
  0.0003  0.0219  0.1292  0.8382  0.8382  0.3406  0.3406  0.3953  0.3953  0.4320
  0.7167  0.7167  0.6041  0.6041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.65107957
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.73859282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13681168
  PAW double counting   =     10800.09857207   -10824.97208128
  entropy T*S    EENTRO =        -0.00940616
  eigenvalues    EBANDS =     -1582.57542082
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34462696 eV

  energy without entropy =     -237.33522080  energy(sigma->0) =     -237.33992388


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      1.9577: real time      1.9686
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.6779: real time     42.0222
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4558: real time      4.4925
    MIXING:  cpu time      0.2847: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     48.3821: real time     48.7756

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.4852684E-04  (-0.4625270E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.349707      0.000000     -0.638682 electrons x Angstroem
 Tr[quadrupol]     -1418.469040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156914 eV
 added-field ion interaction         15.353718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11867E+00    rms(broyden)= 0.11867E+00
  rms(prec ) = 0.14147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8081
  7.0539  5.1933  4.6349  3.1390  3.1390  3.6751  3.5352  3.5352  3.4880  3.4880
  2.6382  2.6382  2.7298  2.6228  1.7478  1.7478  2.0409  1.7972  1.3788  1.3788
  1.1798  1.1798  0.1182  0.3229  0.3229  0.0026  0.0026  0.0107  0.1053  1.0278
  0.8157  0.8157  0.8563  0.8563  0.5874  0.5874  0.4441  0.4441  0.5724  0.4701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.64133697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.99098314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13586483
  PAW double counting   =     10800.01637405   -10824.88983912
  entropy T*S    EENTRO =        -0.00939012
  eigenvalues    EBANDS =     -1582.31235270
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34457844 eV

  energy without entropy =     -237.33518831  energy(sigma->0) =     -237.33988338


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      1.9474: real time      1.9577
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.7126: real time     45.0517
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4863: real time      4.5119
    MIXING:  cpu time      0.2714: real time      0.2728
    --------------------------------------------
      LOOP:  cpu time     51.4239: real time     51.8002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749233E-01  (-0.4865044E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.353809      0.000000     -0.640623 electrons x Angstroem
 Tr[quadrupol]     -1421.753868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157869 eV
 added-field ion interaction         15.400383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17167E+00    rms(broyden)= 0.17167E+00
  rms(prec ) = 0.20658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7964
  6.9976  5.1869  4.6214  3.3730  3.3730  3.6186  3.6186  3.6383  3.6383  3.4261
  2.8315  2.5935  2.5935  2.5898  1.7608  1.7608  2.0640  1.7084  1.4246  1.4246
  0.1699  0.4722  0.4722  0.0102  0.0022  0.0022  0.0674  1.1792  1.1792  0.3041
  0.3041  0.2697  1.0212  1.0212  0.8416  0.8416  0.5806  0.5806  0.5719  0.7837
  0.7329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.68704697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.95063658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13879694
  PAW double counting   =     10800.52033619   -10825.39461947
  entropy T*S    EENTRO =        -0.01124093
  eigenvalues    EBANDS =     -1580.41616469
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36207077 eV

  energy without entropy =     -237.35082984  energy(sigma->0) =     -237.35645031


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      1.9517: real time      1.9632
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.4980: real time     50.8677
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4700: real time      4.4949
    MIXING:  cpu time      0.2818: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time     57.2075: real time     57.6149

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1541304E-01  (-0.1237843E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4750250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.362089      0.000000     -0.644541 electrons x Angstroem
 Tr[quadrupol]     -1422.456783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159806 eV
 added-field ion interaction         15.494568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18610E+00    rms(broyden)= 0.18610E+00
  rms(prec ) = 0.22353E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7770
  7.0137  5.2777  4.5200  3.4476  3.4476  3.7139  3.7139  3.5140  3.5140  3.4438
  2.8504  2.6015  2.6015  2.6302  2.2520  1.7656  1.7656  1.7166  0.2999  1.4267
  1.4267  0.5031  0.5031  0.0550  0.0002  0.0034  0.0645  0.2275  0.2275  0.9509
  0.9509  1.1000  1.1000  1.0803  1.0803  0.2608  0.3144  0.7894  0.7894  0.5807
  0.5807  0.5289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77929466
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.29961678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13864640
  PAW double counting   =     10800.59538005   -10825.46962592
  entropy T*S    EENTRO =        -0.01243303
  eigenvalues    EBANDS =     -1580.17353999
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37748381 eV

  energy without entropy =     -237.36505078  energy(sigma->0) =     -237.37126730


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      1.9611: real time      1.9719
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.5513: real time     46.8997
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4742: real time      4.5006
    MIXING:  cpu time      0.2901: real time      0.2920
    --------------------------------------------
      LOOP:  cpu time     53.2828: real time     53.6704

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1317801E-01  (-0.1581774E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4767983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.352635      0.000000     -0.640068 electrons x Angstroem
 Tr[quadrupol]     -1420.854513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157596 eV
 added-field ion interaction         15.387030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17415E+00    rms(broyden)= 0.17415E+00
  rms(prec ) = 0.20945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7611
  6.5770  5.2216  4.5149  3.8893  3.8893  3.2758  3.2758  3.5100  3.5100  3.5000
  2.8435  2.5781  2.5781  2.6273  2.2466  1.7643  1.7643  1.1388  1.1388  1.7154
  0.2924  1.4535  1.4535  1.0448  1.0448  0.9179  0.9179  1.0563  1.0563  0.2721
  0.2721  0.0483  0.0620  0.0001  0.0064  0.1715  0.4036  0.4036  0.7922  0.7922
  0.5206  0.5931  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.67396736
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.78113187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14165389
  PAW double counting   =     10800.66423913   -10825.53881506
  entropy T*S    EENTRO =        -0.01140227
  eigenvalues    EBANDS =     -1580.57722777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36430580 eV

  energy without entropy =     -237.35290353  energy(sigma->0) =     -237.35860466


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9836
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.8574: real time     50.2270
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4619: real time      4.4867
    MIXING:  cpu time      0.3082: real time      0.3103
    --------------------------------------------
      LOOP:  cpu time     56.6063: real time     57.0136

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1620396E-01  (-0.4492160E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911569 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.337996      0.000000     -0.633140 electrons x Angstroem
 Tr[quadrupol]     -1417.035057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154203 eV
 added-field ion interaction         15.220499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11934E+00    rms(broyden)= 0.11934E+00
  rms(prec ) = 0.14249E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8052
  6.8765  5.4612  4.7839  3.8893  3.8893  3.7212  3.7212  3.6398  3.6398  3.4592
  2.8904  2.8904  2.5675  2.5675  1.7121  1.7121  2.2039  2.0746  1.1697  1.1697
  1.5363  1.5363  0.3725  1.1827  1.1827  0.9995  0.9995  0.4972  0.4972  1.0006
  1.0006  0.0502  0.0001  0.0148  0.0373  0.2091  0.2091  0.3089  0.8156  0.4710
  0.4710  0.6266  0.6266  0.7435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51082924
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.58350982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15124988
  PAW double counting   =     10800.94231476   -10825.81771219
  entropy T*S    EENTRO =        -0.00948733
  eigenvalues    EBANDS =     -1582.60619718
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34810184 eV

  energy without entropy =     -237.33861451  energy(sigma->0) =     -237.34335817


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      1.9770: real time      1.9880
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.2175: real time     48.9346
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4928: real time      4.5205
    MIXING:  cpu time      0.2825: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     54.9759: real time     55.7334

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5418285E-02  (-0.1882326E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5024516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319179      0.000000     -0.624236 electrons x Angstroem
 Tr[quadrupol]     -1414.185447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149896 eV
 added-field ion interaction         15.006439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66208E-01    rms(broyden)= 0.66208E-01
  rms(prec ) = 0.80266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7790
  6.6170  4.5504  4.2986  4.2986  3.5356  3.5356  3.5667  3.5090  3.5090  3.2319
  3.2319  2.7530  2.5537  2.1579  1.8832  1.8832  1.5464  1.5464  0.2098  0.5841
  0.5841  1.4597  0.0554  0.0554  0.0006  0.0129  0.1644  0.6883  0.6883  1.1430
  0.9988  0.9988  0.9022  0.9022  0.7801  0.7801  0.4555  0.4555  0.5278  0.5061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.30107616
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.64230114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15315709
  PAW double counting   =     10800.73539486   -10825.61112703
  entropy T*S    EENTRO =        -0.00754234
  eigenvalues    EBANDS =     -1584.33575195
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34268355 eV

  energy without entropy =     -237.33514121  energy(sigma->0) =     -237.33891238


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      1.9737: real time      1.9851
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.6240: real time     48.0521
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4580: real time      4.4867
    MIXING:  cpu time      0.2764: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     54.3384: real time     54.8091

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1895080E-02  (-0.3600422E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5071645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305243      0.000000     -0.617642 electrons x Angstroem
 Tr[quadrupol]     -1413.014451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146746 eV
 added-field ion interaction         14.847918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37242E-01    rms(broyden)= 0.37242E-01
  rms(prec ) = 0.45352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7402
  6.2387  3.6604  3.6604  4.3692  4.3692  3.7870  3.7870  3.5406  3.2603  2.9840
  2.9840  2.6982  2.6982  2.6077  1.9164  1.9164  0.5265  0.5265  1.6285  1.3955
  1.3955  0.8342  0.8342  0.0721  0.0101  0.0101  0.0013  1.0289  1.0289  1.1110
  0.5487  0.5487  0.2231  0.2923  0.3631  0.8999  0.8999  0.7842  0.7842  0.5355
  0.5876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14570481
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.52201427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16916979
  PAW double counting   =     10801.30578793   -10826.18278231
  entropy T*S    EENTRO =        -0.00592044
  eigenvalues    EBANDS =     -1584.31514478
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34078847 eV

  energy without entropy =     -237.33486803  energy(sigma->0) =     -237.33782825


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      1.9721: real time      1.9852
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.9694: real time     48.3863
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4701: real time      4.5008
    MIXING:  cpu time      0.2800: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     54.6976: real time     55.1599

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7258916E-03  (-0.4368748E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307587      0.000000     -0.618751 electrons x Angstroem
 Tr[quadrupol]     -1412.308437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147273 eV
 added-field ion interaction         14.874574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40060E-01    rms(broyden)= 0.40060E-01
  rms(prec ) = 0.48996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7296
  6.0301  3.6665  3.6665  4.5697  4.1695  3.8304  3.8304  3.4713  3.2690  2.9865
  2.9865  2.8322  2.6525  2.6525  1.8970  1.8970  0.3086  1.6414  1.5190  1.5190
  0.9563  0.9563  0.0861  0.0033  0.0033  0.0042  0.4052  0.4052  0.1771  1.0358
  1.0358  1.1328  0.7424  0.7424  0.4769  0.4769  0.6290  0.6290  0.8733  0.8733
  0.8664  0.7382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.17183407
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.84170172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17096676
  PAW double counting   =     10801.62610233   -10826.50356800
  entropy T*S    EENTRO =        -0.00615268
  eigenvalues    EBANDS =     -1585.02340593
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34151437 eV

  energy without entropy =     -237.33536169  energy(sigma->0) =     -237.33843803


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      1.9748: real time      1.9863
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.2695: real time     48.6537
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4659: real time      4.4989
    MIXING:  cpu time      0.2982: real time      0.3003
    --------------------------------------------
      LOOP:  cpu time     55.0144: real time     55.4454

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2594637E-03  (-0.2783330E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5063426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310054      0.000000     -0.619918 electrons x Angstroem
 Tr[quadrupol]     -1411.749239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147829 eV
 added-field ion interaction         14.902638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41750E-01    rms(broyden)= 0.41750E-01
  rms(prec ) = 0.51041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7500
  6.1240  3.6109  3.6109  4.4076  4.4076  3.8987  3.8987  3.1534  3.1534  3.4753
  3.3299  2.8046  2.5471  2.5471  2.2292  2.0901  2.0901  0.2405  1.3886  1.3886
  1.5697  1.4018  0.0987  0.9401  0.9401  0.0117  0.0175  0.0007  0.2407  0.2407
  0.1758  1.1114  0.9730  0.9730  0.5717  0.5717  0.9308  0.9308  0.4870  0.4870
  0.8152  0.6823  0.6823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.19934097
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.44798450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17154633
  PAW double counting   =     10801.77537120   -10826.65308964
  entropy T*S    EENTRO =        -0.00628185
  eigenvalues    EBANDS =     -1585.44508715
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34177383 eV

  energy without entropy =     -237.33549198  energy(sigma->0) =     -237.33863290


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9799
    SETDIJ:  cpu time      0.0054: real time      0.0056
     EDDAV:  cpu time     46.5015: real time     46.8691
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4765: real time      4.5026
    MIXING:  cpu time      0.3008: real time      0.3025
    --------------------------------------------
      LOOP:  cpu time     53.2492: real time     53.6601

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2005772E-03  (-0.4799563E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5053322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315089      0.000000     -0.622301 electrons x Angstroem
 Tr[quadrupol]     -1410.625482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148968 eV
 added-field ion interaction         14.959914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47905E-01    rms(broyden)= 0.47905E-01
  rms(prec ) = 0.58543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7572
  6.1242  3.6764  3.6764  4.6337  4.1587  3.9242  3.9242  3.3671  2.8759  2.8759
  3.1728  2.9798  2.6735  2.6735  2.6518  2.1528  2.1528  1.9073  0.3359  1.4521
  1.4521  1.4155  0.9074  0.9074  0.1026  1.2367  0.0038  0.0038  0.0018  0.2562
  0.2562  1.0324  1.0324  0.2895  0.5949  0.5949  0.9316  0.9316  0.8132  0.8132
  0.4830  0.4830  0.6917  0.6917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25547912
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.44217511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17286623
  PAW double counting   =     10801.88466644   -10826.76249680
  entropy T*S    EENTRO =        -0.00669782
  eigenvalues    EBANDS =     -1586.50802727
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34197441 eV

  energy without entropy =     -237.33527659  energy(sigma->0) =     -237.33862550


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      1.9723: real time      1.9826
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.9606: real time     53.3579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4523: real time      4.4785
    MIXING:  cpu time      0.2857: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     59.6769: real time     60.1124

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1753309E-03  (-0.5356140E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5055811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314953      0.000000     -0.622236 electrons x Angstroem
 Tr[quadrupol]     -1410.479300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148937 eV
 added-field ion interaction         14.958369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46617E-01    rms(broyden)= 0.46617E-01
  rms(prec ) = 0.56922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7937
  6.0916  3.7098  3.7098  4.8405  4.1580  3.9856  3.2028  3.2028  3.4390  3.1706
  3.0562  3.0562  2.6812  2.2322  2.0217  2.0217  1.7971  1.7971  0.3917  1.4939
  1.0620  1.0620  0.1974  0.1974  0.0026  0.0026  0.0120  0.2562  0.6248  0.6248
  0.4106  0.4106  1.1353  0.9672  0.9672  0.8115  0.8115  0.8783  0.7611  0.4942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25396474
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.35162625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17284774
  PAW double counting   =     10801.86299000   -10826.74080089
  entropy T*S    EENTRO =        -0.00662020
  eigenvalues    EBANDS =     -1586.59696502
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34179908 eV

  energy without entropy =     -237.33517887  energy(sigma->0) =     -237.33848897


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9756
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.6101: real time     45.0630
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4761: real time      4.5068
    MIXING:  cpu time      0.2693: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     51.3267: real time     51.8222

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1927664E-03  (-0.3747634E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5042051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315480      0.000000     -0.622486 electrons x Angstroem
 Tr[quadrupol]     -1410.028576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149056 eV
 added-field ion interaction         14.964361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53877E-01    rms(broyden)= 0.53877E-01
  rms(prec ) = 0.66043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7976
  5.8920  3.9368  3.9368  4.6101  4.2400  3.8832  3.6077  3.6077  3.2264  3.2264
  3.0956  3.0956  2.1121  2.1121  2.1617  2.1617  1.7555  1.7555  0.3828  1.7509
  1.2743  1.2743  0.1984  0.1984  0.0024  0.0024  0.0136  1.1440  1.1011  1.1011
  0.2533  0.6421  0.6421  0.8297  0.8297  0.3935  0.5719  0.5719  0.4565  0.8745
  0.7740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25983759
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.34039962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18044235
  PAW double counting   =     10802.13742384   -10827.01574992
  entropy T*S    EENTRO =        -0.00705151
  eigenvalues    EBANDS =     -1586.62090538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34199184 eV

  energy without entropy =     -237.33494033  energy(sigma->0) =     -237.33846609


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      1.9660: real time      1.9766
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     49.4877: real time     49.8651
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4565: real time      4.4811
    MIXING:  cpu time      0.2856: real time      0.2871
    --------------------------------------------
      LOOP:  cpu time     56.2019: real time     56.6161

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1097475E-02  (-0.3337104E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5013025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323743      0.000000     -0.626396 electrons x Angstroem
 Tr[quadrupol]     -1411.321643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150935 eV
 added-field ion interaction         15.058358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72528E-01    rms(broyden)= 0.72528E-01
  rms(prec ) = 0.88571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7863
  5.4667  4.0898  4.0898  5.0146  4.1778  3.8759  3.6818  3.6818  3.1042  3.1042
  3.0814  2.9495  2.2230  2.2230  2.0591  2.0064  2.0064  1.8055  1.8055  0.3648
  1.2434  1.2434  1.4212  0.2130  0.2130  0.0117  0.0036  0.0036  1.0532  1.0532
  1.0321  0.2277  0.7371  0.7371  0.3822  0.3822  0.8567  0.7625  0.7625  0.6612
  0.6612  0.5497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35195609
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.52452329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18247658
  PAW double counting   =     10802.30620327   -10827.18443313
  entropy T*S    EENTRO =        -0.00781983
  eigenvalues    EBANDS =     -1586.53135980
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34308932 eV

  energy without entropy =     -237.33526949  energy(sigma->0) =     -237.33917940


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      1.9620: real time      1.9725
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2228: real time     49.5814
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4824: real time      4.5094
    MIXING:  cpu time      0.2949: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     55.9682: real time     56.3659

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4288057E-04  (-0.1875924E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5012590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323714      0.000000     -0.626382 electrons x Angstroem
 Tr[quadrupol]     -1411.274310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150928 eV
 added-field ion interaction         15.058032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73047E-01    rms(broyden)= 0.73047E-01
  rms(prec ) = 0.89195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7621
  5.4788  4.0606  4.0606  4.9530  4.1169  3.8726  3.6229  3.6229  3.1393  3.1393
  3.0193  2.9928  2.1896  2.1896  2.1353  2.1353  2.1380  1.7991  1.7991  0.3908
  1.6821  1.2591  1.2591  0.2818  0.2818  0.0040  0.0040  0.0103  1.0291  1.0291
  1.0449  0.7490  0.7490  0.2233  0.3465  0.3465  0.3599  0.8844  0.7337  0.7337
  0.6913  0.6913  0.5210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35163590
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.50643366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18266511
  PAW double counting   =     10802.33517580   -10827.21343187
  entropy T*S    EENTRO =        -0.00783627
  eigenvalues    EBANDS =     -1586.54931802
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34313220 eV

  energy without entropy =     -237.33529593  energy(sigma->0) =     -237.33921406


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9721
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.1538: real time     40.4704
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4500: real time      4.4801
    MIXING:  cpu time      0.2989: real time      0.3007
    --------------------------------------------
      LOOP:  cpu time     46.8703: real time     47.2296

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3461914E-03  (-0.1439826E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5009619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323929      0.000000     -0.626484 electrons x Angstroem
 Tr[quadrupol]     -1411.417679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150977 eV
 added-field ion interaction         15.060474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74973E-01    rms(broyden)= 0.74973E-01
  rms(prec ) = 0.91515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7870
  5.5883  4.4232  4.4232  4.9267  4.1649  3.8734  3.7751  3.7751  3.0124  3.0124
  3.0053  3.0053  2.1483  2.1483  2.3682  1.9933  1.9933  2.1132  2.1132  1.8769
  0.3881  1.1675  1.1675  0.2264  0.2264  0.0038  0.0038  0.0102  1.1683  1.0674
  1.0674  1.0423  0.9748  0.8081  0.8081  0.6084  0.6084  0.2326  0.3945  0.3945
  0.7961  0.6144  0.5755  0.5344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35402930
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.54435376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18311037
  PAW double counting   =     10802.50380264   -10827.38226674
  entropy T*S    EENTRO =        -0.00789408
  eigenvalues    EBANDS =     -1586.51431693
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34347839 eV

  energy without entropy =     -237.33558431  energy(sigma->0) =     -237.33953135


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      1.9624: real time      1.9730
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     41.0681: real time     41.3649
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4762: real time      4.5019
    MIXING:  cpu time      0.2805: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time     47.7931: real time     48.1281

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2651844E-04  (-0.1110065E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5009401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323442      0.000000     -0.626253 electrons x Angstroem
 Tr[quadrupol]     -1411.366530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150866 eV
 added-field ion interaction         15.054940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75121E-01    rms(broyden)= 0.75121E-01
  rms(prec ) = 0.91691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8167
  5.0379  4.4848  4.4721  4.4721  3.8091  3.8091  3.8397  3.6189  3.1404  3.1288
  2.7416  2.7416  2.6001  2.2579  2.2579  1.9667  1.9667  1.9870  0.4586  1.4193
  1.4193  0.1664  0.1664  0.0002  0.0209  0.0209  1.0648  1.0648  1.2179  0.2693
  0.6840  0.6840  0.9540  0.7757  0.7757  0.8025  0.5293  0.6259  0.6259  0.5906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34860601
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.53048301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18329296
  PAW double counting   =     10802.57629355   -10827.45487258
  entropy T*S    EENTRO =        -0.00790007
  eigenvalues    EBANDS =     -1586.52285257
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34350491 eV

  energy without entropy =     -237.33560484  energy(sigma->0) =     -237.33955487


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      1.9631: real time      1.9740
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.6665: real time     41.9810
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4546: real time      4.4802
    MIXING:  cpu time      0.2753: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     48.3655: real time     48.7178

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1403801E-03  (-0.1063850E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5013134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321846      0.000000     -0.625498 electrons x Angstroem
 Tr[quadrupol]     -1411.425189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150503 eV
 added-field ion interaction         15.036782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72561E-01    rms(broyden)= 0.72561E-01
  rms(prec ) = 0.88616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8343
  5.4950  4.9569  4.5297  4.5297  3.7077  3.7077  3.8555  3.6202  3.2453  3.2453
  2.6976  2.6976  2.8110  2.2466  2.2466  2.2241  1.9063  1.9063  0.3299  1.4160
  1.4160  1.4216  0.1440  0.1440  0.0002  0.0106  0.0521  1.0813  1.0813  0.2813
  0.6733  0.6733  1.0315  1.0315  0.7010  0.7010  0.7782  0.7782  0.6077  0.6077
  0.6164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.33081221
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.47817364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18318153
  PAW double counting   =     10802.67233294   -10827.55108822
  entropy T*S    EENTRO =        -0.00783760
  eigenvalues    EBANDS =     -1586.55700254
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34336453 eV

  energy without entropy =     -237.33552693  energy(sigma->0) =     -237.33944573


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      1.9637: real time      1.9745
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.1284: real time     44.4682
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4850: real time      4.5111
    MIXING:  cpu time      0.2740: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     50.8570: real time     51.2357

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1860768E-04  (-0.8473769E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5012916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321838      0.000000     -0.625494 electrons x Angstroem
 Tr[quadrupol]     -1411.435521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150501 eV
 added-field ion interaction         15.036689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72646E-01    rms(broyden)= 0.72646E-01
  rms(prec ) = 0.88720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7931
  5.4726  4.9898  4.4444  4.4444  3.7325  3.7325  3.9484  3.6031  3.3410  3.2219
  2.6007  2.6007  2.7525  2.3751  2.3751  2.1035  1.9297  1.9297  0.3163  1.4738
  1.4738  0.1648  0.1648  0.0021  0.0222  0.0222  0.0451  1.3295  1.0623  1.0623
  0.6922  0.6922  1.0664  1.0664  0.3821  0.7843  0.7843  0.7068  0.7068  0.4985
  0.5599  0.6332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.33072095
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.49618268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18325747
  PAW double counting   =     10802.67178906   -10827.55054394
  entropy T*S    EENTRO =        -0.00783919
  eigenvalues    EBANDS =     -1586.53899560
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34338313 eV

  energy without entropy =     -237.33554395  energy(sigma->0) =     -237.33946354


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      1.9616: real time      1.9721
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.1438: real time     43.4765
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4544: real time      4.4801
    MIXING:  cpu time      0.2981: real time      0.2995
    --------------------------------------------
      LOOP:  cpu time     49.8640: real time     50.2344

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.9764827E-04  (-0.2218286E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5014418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.320764      0.000000     -0.624986 electrons x Angstroem
 Tr[quadrupol]     -1411.136736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150256 eV
 added-field ion interaction         15.024478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71768E-01    rms(broyden)= 0.71768E-01
  rms(prec ) = 0.87653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  5.6714  4.9722  4.5052  4.5052  3.6928  3.6928  3.9284  3.6011  3.3507  3.2228
  2.7326  2.7326  2.7837  2.3942  2.3942  2.1736  1.7885  1.7885  1.0117  1.0117
  0.2768  1.1574  1.1574  1.4255  1.4255  1.4094  0.0274  0.0033  0.0643  0.0643
  0.0502  0.2747  0.4383  0.4383  0.9859  0.9859  0.7927  0.7927  0.6770  0.6770
  0.5804  0.5804  0.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.31875469
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.38936417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18240089
  PAW double counting   =     10802.77514704   -10827.65403151
  entropy T*S    EENTRO =        -0.00781872
  eigenvalues    EBANDS =     -1586.63278451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34328549 eV

  energy without entropy =     -237.33546677  energy(sigma->0) =     -237.33937613


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      1.9632: real time      1.9737
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.4297: real time     43.7585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4568: real time      4.4889
    MIXING:  cpu time      0.2990: real time      0.3009
    --------------------------------------------
      LOOP:  cpu time     50.1548: real time     50.5280

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.5397749E-03  (-0.6503544E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5017508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319720      0.000000     -0.624492 electrons x Angstroem
 Tr[quadrupol]     -1410.406977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150019 eV
 added-field ion interaction         15.012596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70071E-01    rms(broyden)= 0.70071E-01
  rms(prec ) = 0.85558E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8149
  5.8487  5.1089  4.0414  4.0414  4.3535  4.3535  3.6454  3.6454  3.4632  3.2308
  1.9540  1.9540  2.8067  2.8067  2.7730  2.2656  2.2656  2.2160  1.7000  1.7000
  0.1757  1.5208  1.3894  1.3894  0.1718  0.1718  0.0013  0.0145  0.0421  0.1472
  1.0392  1.0392  0.4575  0.4575  0.7626  0.7626  1.0830  0.6102  0.6102  0.8826
  0.8826  0.7564  0.6568  0.6568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.30711014
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.25323787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17928960
  PAW double counting   =     10802.90221588   -10827.78121524
  entropy T*S    EENTRO =        -0.00777505
  eigenvalues    EBANDS =     -1586.75354397
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34274571 eV

  energy without entropy =     -237.33497066  energy(sigma->0) =     -237.33885819


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      1.9626: real time      1.9743
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.6066: real time     45.9369
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4593: real time      4.4845
    MIXING:  cpu time      0.2874: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     52.3219: real time     52.6906

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9996056E-05  (-0.5871748E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5017528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319702      0.000000     -0.624484 electrons x Angstroem
 Tr[quadrupol]     -1410.401004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150015 eV
 added-field ion interaction         15.012395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70019E-01    rms(broyden)= 0.70019E-01
  rms(prec ) = 0.85494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7452
  4.7895  4.4500  4.4500  4.2449  3.3542  3.3542  3.6049  3.3135  3.3135  2.1946
  2.1946  2.9562  2.7343  2.7343  2.2614  2.1205  2.1205  1.6568  1.6568  1.4118
  1.1975  1.1975  1.2019  1.2019  0.7802  0.7802  0.3019  0.3019  0.0331  0.0331
  0.0491  0.0044  0.0188  0.1658  0.5837  0.5837  0.7677  0.5556  0.5556  0.5800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.30691258
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.25245907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17926162
  PAW double counting   =     10802.90341842   -10827.78241949
  entropy T*S    EENTRO =        -0.00777344
  eigenvalues    EBANDS =     -1586.75408714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34273572 eV

  energy without entropy =     -237.33496227  energy(sigma->0) =     -237.33884899


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      1.9654: real time      1.9757
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.2537: real time     45.5980
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4713: real time      4.4979
    MIXING:  cpu time      0.2711: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     51.9674: real time     52.3499

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1332431E-02  (-0.1154830E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5054812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317184      0.000000     -0.623292 electrons x Angstroem
 Tr[quadrupol]     -1410.239003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149443 eV
 added-field ion interaction         14.983756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46307E-01    rms(broyden)= 0.46307E-01
  rms(prec ) = 0.56907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  4.6713  4.6713  3.4286  3.4286  3.8657  3.8657  3.6029  3.6029  3.3653  3.3653
  3.0125  3.0125  1.9898  1.9898  2.4008  2.4008  1.7933  1.7933  1.8714  1.8714
  1.3747  1.3747  0.2364  0.2364  0.0686  0.0276  0.0276  0.0048  0.0211  1.0949
  1.0949  0.2528  0.3738  0.6132  0.6132  0.8199  0.8199  0.7128  0.7128  0.7324
  0.6042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27884545
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.31162049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18256619
  PAW double counting   =     10802.23037300   -10827.10875397
  entropy T*S    EENTRO =        -0.00664295
  eigenvalues    EBANDS =     -1586.67058131
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34140328 eV

  energy without entropy =     -237.33476033  energy(sigma->0) =     -237.33808181


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9753
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     50.8132: real time     51.2656
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4521: real time      4.4785
    MIXING:  cpu time      0.2928: real time      0.2943
    --------------------------------------------
      LOOP:  cpu time     57.5288: real time     58.0198

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2410073E-04  (-0.7068577E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5056483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.316996      0.000000     -0.623203 electrons x Angstroem
 Tr[quadrupol]     -1410.174352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149400 eV
 added-field ion interaction         14.981616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45106E-01    rms(broyden)= 0.45106E-01
  rms(prec ) = 0.55463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7147
  4.6556  4.6556  3.2977  3.2977  3.9087  3.9087  3.6005  3.6005  3.3659  3.3659
  3.0157  3.0157  2.0471  2.0471  2.4572  2.3190  1.8188  1.8188  1.8726  1.8726
  1.3778  1.3778  1.1018  1.1018  0.0946  0.2396  0.2396  0.0369  0.0369  0.0081
  0.0081  0.1150  0.2554  0.8406  0.8406  0.6088  0.6088  0.3931  0.7509  0.7509
  0.6630  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27674830
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.26127198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18271097
  PAW double counting   =     10802.18412678   -10827.06245883
  entropy T*S    EENTRO =        -0.00656990
  eigenvalues    EBANDS =     -1586.71912352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34142739 eV

  energy without entropy =     -237.33485748  energy(sigma->0) =     -237.33814243


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      1.9681: real time      1.9794
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.4752: real time     46.8160
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4777: real time      4.5051
    MIXING:  cpu time      0.2909: real time      0.2922
    --------------------------------------------
      LOOP:  cpu time     53.2178: real time     53.5987

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1755273E-04  (-0.1554166E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5056180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318302      0.000000     -0.623821 electrons x Angstroem
 Tr[quadrupol]     -1410.580502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149697 eV
 added-field ion interaction         14.996464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45366E-01    rms(broyden)= 0.45366E-01
  rms(prec ) = 0.55827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7159
  4.6274  4.6274  3.4071  3.4071  4.0316  3.8138  3.5127  3.5127  3.2371  3.2371
  3.2949  3.2949  2.1764  2.1764  2.4658  2.3998  1.8461  1.8461  1.8783  1.8783
  1.4376  1.4376  1.1012  1.1012  0.6474  0.6474  0.2397  0.2397  0.0997  0.0428
  0.0428  0.0050  0.0283  0.8165  0.8165  0.2537  0.3315  0.6169  0.6169  0.6927
  0.6927  0.5354  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29130052
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.38274876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18394449
  PAW double counting   =     10802.18762811   -10827.06615553
  entropy T*S    EENTRO =        -0.00658584
  eigenvalues    EBANDS =     -1586.61323874
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34144494 eV

  energy without entropy =     -237.33485910  energy(sigma->0) =     -237.33815202


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      1.9642: real time      1.9746
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.1590: real time     43.4824
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4511: real time      4.4763
    MIXING:  cpu time      0.3044: real time      0.3062
    --------------------------------------------
      LOOP:  cpu time     49.8847: real time     50.2457

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.9480635E-04  (-0.3246522E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5056094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318282      0.000000     -0.623812 electrons x Angstroem
 Tr[quadrupol]     -1410.622003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149692 eV
 added-field ion interaction         14.996235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45394E-01    rms(broyden)= 0.45394E-01
  rms(prec ) = 0.55861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7262
  5.5764  3.3011  3.3011  3.8954  3.8954  3.9128  3.9128  3.3392  3.3392  3.4056
  3.3192  3.3192  2.3670  2.3670  2.4932  2.3618  1.8362  1.8362  1.9012  1.9012
  0.9303  0.9303  1.4451  1.4451  0.2486  0.2486  0.0611  0.0611  0.0093  0.0022
  0.0248  1.1071  1.1071  0.2543  0.5926  0.5926  0.8075  0.8075  0.3724  0.8079
  0.6896  0.6896  0.5675  0.5675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29107611
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.42699772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18405888
  PAW double counting   =     10802.20701156   -10827.08565285
  entropy T*S    EENTRO =        -0.00659266
  eigenvalues    EBANDS =     -1586.56866426
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34135013 eV

  energy without entropy =     -237.33475748  energy(sigma->0) =     -237.33805380


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      1.9661: real time      1.9773
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     38.3469: real time     38.6326
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4538: real time      4.4792
    MIXING:  cpu time      0.2823: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     45.0550: real time     45.3793

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.3870721E-04  (-0.5470122E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5055763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318480      0.000000     -0.623906 electrons x Angstroem
 Tr[quadrupol]     -1410.650613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149737 eV
 added-field ion interaction         14.998497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45615E-01    rms(broyden)= 0.45615E-01
  rms(prec ) = 0.56129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7606
  6.4067  4.3439  4.3439  3.0513  3.0513  3.5717  3.5717  2.0299  2.0299  3.1813
  3.1813  3.2431  2.9683  2.5884  2.5884  2.1407  2.1407  1.7579  1.7579  1.3044
  1.3044  1.4880  0.2297  0.2297  0.0441  0.0441  0.0144  0.0070  0.0275  1.2121
  0.2135  0.8302  0.8302  0.8522  0.8522  0.6937  0.6937  0.4928  0.5036  0.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29329296
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.43658240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18395128
  PAW double counting   =     10802.21312292   -10827.09181358
  entropy T*S    EENTRO =        -0.00660888
  eigenvalues    EBANDS =     -1586.56108453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34131142 eV

  energy without entropy =     -237.33470255  energy(sigma->0) =     -237.33800699


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      1.9587: real time      1.9788
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.0993: real time     44.4252
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4537: real time      4.4809
    MIXING:  cpu time      0.2733: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     50.7910: real time     51.1657

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1622862E-02  (-0.1542053E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5039714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323096      0.000000     -0.626090 electrons x Angstroem
 Tr[quadrupol]     -1411.637815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150787 eV
 added-field ion interaction         15.051002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55499E-01    rms(broyden)= 0.55499E-01
  rms(prec ) = 0.68322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  5.5891  5.5891  4.6252  3.5451  3.5451  2.4091  2.4091  3.5204  3.1521  3.1521
  3.0551  3.0551  2.1672  2.1672  2.4630  2.4630  2.1928  2.0760  1.4886  1.4886
  1.6252  1.6252  1.2086  0.2293  0.2293  0.0583  0.0271  0.0271  0.0017  0.0212
  1.0172  1.0172  0.2323  0.6698  0.6698  0.7766  0.7766  0.6896  0.5604  0.5604
  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34474760
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.20593262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18828525
  PAW double counting   =     10802.19888056   -10827.07765195
  entropy T*S    EENTRO =        -0.00715549
  eigenvalues    EBANDS =     -1587.84851845
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34293429 eV

  energy without entropy =     -237.33577880  energy(sigma->0) =     -237.33935654


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      1.9668: real time      1.9803
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.9623: real time     45.2933
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4592: real time      4.4904
    MIXING:  cpu time      0.2738: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     51.6681: real time     52.0464

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7122036E-04  (-0.2180925E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5021001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.325433      0.000000     -0.627196 electrons x Angstroem
 Tr[quadrupol]     -1412.568408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151321 eV
 added-field ion interaction         15.077589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67266E-01    rms(broyden)= 0.67266E-01
  rms(prec ) = 0.82543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7902
  6.3978  5.3225  4.0135  4.0135  3.4416  3.4416  3.2660  3.2660  3.1813  3.1813
  2.5893  2.5893  2.9109  1.9153  1.9153  2.5015  2.2653  2.2653  1.6952  1.6952
  1.4397  1.4397  1.3215  1.3215  0.7464  0.7464  0.2296  0.2296  0.0527  0.0005
  0.0143  0.0285  0.0285  0.1778  0.9475  0.7755  0.7755  0.5289  0.5289  0.6418
  0.6418  0.7027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.37080142
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.62957855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19107078
  PAW double counting   =     10802.68155296   -10827.56088763
  entropy T*S    EENTRO =        -0.00765955
  eigenvalues    EBANDS =     -1586.45257330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34286307 eV

  energy without entropy =     -237.33520352  energy(sigma->0) =     -237.33903329


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      1.9637: real time      1.9745
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.1850: real time     46.5325
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4456: real time      4.4711
    MIXING:  cpu time      0.2940: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time     52.8942: real time     53.2793

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.8888960E-03  (-0.1035248E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5026779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324398      0.000000     -0.626706 electrons x Angstroem
 Tr[quadrupol]     -1411.147670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151084 eV
 added-field ion interaction         15.065809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64017E-01    rms(broyden)= 0.64017E-01
  rms(prec ) = 0.78550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7978
  6.2838  5.2862  4.2983  4.2983  3.4753  3.4753  3.3137  3.3137  3.2535  3.1969
  2.5910  2.5910  2.9479  2.5010  2.4061  2.4061  1.9287  1.9287  1.6186  1.6186
  1.4137  1.4137  1.3249  1.3249  0.7729  0.7729  0.2807  0.2807  0.0528  0.0014
  0.0231  0.0231  0.0174  0.1586  1.1073  0.8744  0.8744  0.5324  0.5324  0.7045
  0.7045  0.6901  0.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35925794
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.19570878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18986857
  PAW double counting   =     10803.18843238   -10828.06857523
  entropy T*S    EENTRO =        -0.00761443
  eigenvalues    EBANDS =     -1586.87204542
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34197417 eV

  energy without entropy =     -237.33435974  energy(sigma->0) =     -237.33816696


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      1.9659: real time      1.9763
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     51.3176: real time     51.6963
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4673: real time      4.4969
    MIXING:  cpu time      0.2963: real time      0.2982
    --------------------------------------------
      LOOP:  cpu time     58.0531: real time     58.4736

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1264476E-02  (-0.4664832E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5024632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.328889      0.000000     -0.628831 electrons x Angstroem
 Tr[quadrupol]     -1411.382331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152111 eV
 added-field ion interaction         15.116904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65613E-01    rms(broyden)= 0.65613E-01
  rms(prec ) = 0.80388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7939
  6.0389  5.2794  4.3552  4.3552  3.4994  3.4994  3.2842  3.2842  3.3569  3.2049
  2.5366  2.5366  2.7832  2.7832  1.9171  1.9171  2.4080  2.4080  1.5645  1.5645
  2.0216  1.5123  1.5123  1.1850  1.1850  0.8097  0.8097  0.2884  0.2884  0.0599
  0.0185  0.0185  0.0013  0.0190  0.2054  1.1004  0.4838  0.4838  0.6873  0.6873
  0.7294  0.7294  0.7782  0.7383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.40932619
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.30538364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18771011
  PAW double counting   =     10803.32217689   -10828.20283007
  entropy T*S    EENTRO =        -0.00772361
  eigenvalues    EBANDS =     -1586.80839636
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34070969 eV

  energy without entropy =     -237.33298608  energy(sigma->0) =     -237.33684789


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      1.9663: real time      1.9768
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1028: real time     47.4349
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4601: real time      4.4857
    MIXING:  cpu time      0.2843: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     53.8196: real time     54.1892

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.7335235E-03  (-0.3187841E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5030088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.329222      0.000000     -0.628989 electrons x Angstroem
 Tr[quadrupol]     -1411.674483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152187 eV
 added-field ion interaction         15.120690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62176E-01    rms(broyden)= 0.62176E-01
  rms(prec ) = 0.76203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8189
  7.8254  4.8691  4.2934  4.2934  3.6763  3.2133  3.2133  3.3838  3.1209  3.1209
  2.6675  2.6675  2.7036  2.2429  1.5187  1.5187  1.7031  1.7031  1.7668  1.7668
  1.3210  1.3210  0.9171  0.9171  1.0290  0.9258  0.9258  0.3458  0.3458  0.0743
  0.0399  0.0399  0.0043  0.0186  0.2408  0.6881  0.6881  0.4988  0.4988  0.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.41303597
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.45608289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18756324
  PAW double counting   =     10803.33339705   -10828.21409205
  entropy T*S    EENTRO =        -0.00761533
  eigenvalues    EBANDS =     -1586.66059296
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33997617 eV

  energy without entropy =     -237.33236084  energy(sigma->0) =     -237.33616851


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      1.9712: real time      1.9818
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2778: real time     45.6356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4690: real time      4.4967
    MIXING:  cpu time      0.2711: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     51.9952: real time     52.3926

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2941191E-02  (-0.9024274E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5064261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317946      0.000000     -0.623653 electrons x Angstroem
 Tr[quadrupol]     -1412.219542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149616 eV
 added-field ion interaction         14.992413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38846E-01    rms(broyden)= 0.38846E-01
  rms(prec ) = 0.48287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8199
  7.7867  5.0000  4.4900  3.9642  3.5037  3.5037  3.5170  3.1588  3.1588  2.9594
  2.9594  2.7111  2.4453  2.4453  1.8351  1.8351  2.1618  1.1661  1.1661  1.7890
  1.7890  1.6161  1.0771  1.0771  0.1579  0.0786  0.2387  0.2387  0.0153  0.0064
  0.0040  0.2291  0.8558  0.8558  0.9534  0.9534  0.6120  0.6120  0.5149  0.5149
  0.6579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.28733025
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.32594423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19820031
  PAW double counting   =     10801.84761583   -10826.72547451
  entropy T*S    EENTRO =        -0.00608434
  eigenvalues    EBANDS =     -1586.68297147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34291736 eV

  energy without entropy =     -237.33683302  energy(sigma->0) =     -237.33987519


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      1.9689: real time      1.9802
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.5828: real time     48.9421
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4493: real time      4.4748
    MIXING:  cpu time      0.2811: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     55.2880: real time     55.6856

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9688883E-06  (-0.5915419E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317246      0.000000     -0.623321 electrons x Angstroem
 Tr[quadrupol]     -1412.377396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149457 eV
 added-field ion interaction         14.984454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37922E-01    rms(broyden)= 0.37922E-01
  rms(prec ) = 0.47126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  7.7669  4.8305  4.8305  4.0537  3.2025  3.2025  3.5057  3.5057  3.5053  2.9020
  2.9020  2.6981  2.6981  2.6027  1.8620  1.8620  2.0196  2.0196  1.1479  1.1479
  1.5976  1.5976  1.0747  1.0747  0.1305  0.1305  0.0415  0.0415  0.0002  0.0106
  0.1307  0.2644  0.2644  0.8311  0.8311  0.9489  0.9489  0.6466  0.6466  0.5215
  0.5215  0.6862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27952988
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.42318616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19803755
  PAW double counting   =     10801.87006763   -10826.74796897
  entropy T*S    EENTRO =        -0.00601775
  eigenvalues    EBANDS =     -1586.57778937
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34291639 eV

  energy without entropy =     -237.33689864  energy(sigma->0) =     -237.33990752


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      1.9660: real time      1.9778
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.3431: real time     43.9115
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4744: real time      4.5061
    MIXING:  cpu time      0.2805: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     50.0701: real time     50.6845

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6017872E-04  (-0.1740472E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5065371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317225      0.000000     -0.623312 electrons x Angstroem
 Tr[quadrupol]     -1412.288864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149452 eV
 added-field ion interaction         14.984220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38231E-01    rms(broyden)= 0.38231E-01
  rms(prec ) = 0.47522E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7748
  7.9855  4.8781  4.5344  4.0771  3.5799  3.5799  3.5134  3.1697  3.1697  2.9560
  2.9560  2.7205  2.7205  2.6267  1.9177  1.9177  2.0143  2.0143  1.5894  1.5894
  1.1568  1.1568  0.9972  0.9972  0.5382  0.5382  0.0719  0.0719  0.0946  0.0946
  0.0006  0.0193  0.2591  0.2591  0.8645  0.8645  0.9718  0.9471  0.6117  0.6117
  0.5074  0.5074  0.6637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27930075
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.36450083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19827322
  PAW double counting   =     10801.85184007   -10826.72967121
  entropy T*S    EENTRO =        -0.00603809
  eigenvalues    EBANDS =     -1586.63659130
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34297657 eV

  energy without entropy =     -237.33693849  energy(sigma->0) =     -237.33995753


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9779
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.7972: real time     40.1289
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4347: real time      4.4702
    MIXING:  cpu time      0.3001: real time      0.3016
    --------------------------------------------
      LOOP:  cpu time     46.5032: real time     46.8846

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1779639E-05  (-0.1225303E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5065450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317282      0.000000     -0.623339 electrons x Angstroem
 Tr[quadrupol]     -1412.251993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149465 eV
 added-field ion interaction         14.984869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38246E-01    rms(broyden)= 0.38246E-01
  rms(prec ) = 0.47540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7883
  8.0234  4.8816  4.0869  4.0303  4.0303  3.6176  3.6176  3.1067  3.1067  2.9737
  2.9737  2.7228  2.7228  2.6973  1.3375  1.3375  2.0359  2.0359  2.1522  2.0438
  1.5469  1.5469  1.1807  1.1807  0.8487  0.8487  1.0450  0.9758  0.9047  0.9047
  0.0603  0.0589  0.0589  0.0049  0.0163  0.1048  0.2713  0.2713  0.6090  0.6090
  0.3737  0.5342  0.5342  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27993690
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.33313968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19830543
  PAW double counting   =     10801.85581636   -10826.73362310
  entropy T*S    EENTRO =        -0.00603921
  eigenvalues    EBANDS =     -1586.66864585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34297835 eV

  energy without entropy =     -237.33693914  energy(sigma->0) =     -237.33995875


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      1.9670: real time      1.9776
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.4388: real time     46.7939
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4816: real time      4.5099
    MIXING:  cpu time      0.2730: real time      0.2743
    --------------------------------------------
      LOOP:  cpu time     53.1665: real time     53.5618

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2620599E-03  (-0.5338500E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5061259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317776      0.000000     -0.623572 electrons x Angstroem
 Tr[quadrupol]     -1413.827366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149577 eV
 added-field ion interaction         14.990486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40910E-01    rms(broyden)= 0.40910E-01
  rms(prec ) = 0.50828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8538
  8.3063  4.9016  4.9016  4.1998  3.5736  3.5736  2.9080  2.9080  3.3137  3.1617
  2.9468  2.6462  2.6462  2.4120  2.4120  1.8605  1.8605  1.8026  1.4801  1.4801
  1.1212  1.1212  0.8523  0.8523  0.0579  0.0376  0.0376  0.0010  0.0256  1.0265
  0.6798  0.6798  0.2938  0.5679  0.5679  0.7027  0.4729  0.6255  0.5659  0.5659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.28544095
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.60706845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19616609
  PAW double counting   =     10802.13219067   -10827.01014788
  entropy T*S    EENTRO =        -0.00623422
  eigenvalues    EBANDS =     -1585.39747426
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34271629 eV

  energy without entropy =     -237.33648207  energy(sigma->0) =     -237.33959918


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      1.9626: real time      1.9729
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.4902: real time     45.8736
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4505: real time      4.4762
    MIXING:  cpu time      0.2687: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     52.1780: real time     52.5992

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4033168E-03  (-0.3764789E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5120987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302684      0.000000     -0.616431 electrons x Angstroem
 Tr[quadrupol]     -1414.110983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146171 eV
 added-field ion interaction         14.818809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25076E-01    rms(broyden)= 0.25075E-01
  rms(prec ) = 0.28013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8393
  8.3683  5.0536  5.0536  4.1762  3.7205  3.7205  2.6553  2.6553  3.3241  3.1604
  2.9581  2.6420  2.6420  2.4545  2.4545  2.3435  1.5702  1.5702  1.6893  1.2956
  1.2956  1.0024  1.0024  1.0404  0.9684  0.9684  0.1021  0.0219  0.0219  0.0023
  0.0256  0.5840  0.5840  0.2613  0.5746  0.5746  0.7437  0.4241  0.5611  0.5611
  0.5845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.11717076
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.83938503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18988842
  PAW double counting   =     10802.43283759   -10827.31182676
  entropy T*S    EENTRO =        -0.00388333
  eigenvalues    EBANDS =     -1583.99233205
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34311961 eV

  energy without entropy =     -237.33923628  energy(sigma->0) =     -237.34117794


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      1.9633: real time      1.9737
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     51.6041: real time     51.9774
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4732: real time      4.5020
    MIXING:  cpu time      0.2763: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     58.3228: real time     58.7370

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3009400E-05  (-0.5634375E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301844      0.000000     -0.616033 electrons x Angstroem
 Tr[quadrupol]     -1414.324543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145982 eV
 added-field ion interaction         14.809252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25337E-01    rms(broyden)= 0.25337E-01
  rms(prec ) = 0.28237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8068
  8.3955  5.0727  5.0727  4.2028  3.7053  3.7053  2.6927  2.6927  3.3465  3.1521
  2.9568  2.6697  2.6697  2.4586  2.4586  2.3416  1.5449  1.5449  1.6786  1.4209
  1.4209  0.9428  0.9428  1.0618  0.9600  0.9600  0.0764  0.0820  0.0820  0.0014
  0.0326  0.0326  0.5721  0.5721  0.2605  0.5740  0.5740  0.6795  0.6795  0.4254
  0.5841  0.5841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.10780227
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.95271005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19067018
  PAW double counting   =     10802.49091831   -10827.37011668
  entropy T*S    EENTRO =        -0.00381494
  eigenvalues    EBANDS =     -1583.87028251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34312262 eV

  energy without entropy =     -237.33930768  energy(sigma->0) =     -237.34121515


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      1.9623: real time      1.9746
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.5024: real time     42.8364
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4495: real time      4.4754
    MIXING:  cpu time      0.2901: real time      0.2916
    --------------------------------------------
      LOOP:  cpu time     49.2103: real time     49.5840

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2464597E-03  (-0.5244120E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.299683      0.000000     -0.615011 electrons x Angstroem
 Tr[quadrupol]     -1414.499920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145498 eV
 added-field ion interaction         14.784666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25187E-01    rms(broyden)= 0.25187E-01
  rms(prec ) = 0.28102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8192
  8.3952  5.0178  5.0178  4.1867  3.8535  3.8535  3.3453  2.6219  2.6219  3.1494
  2.7092  2.7092  2.9584  2.7105  2.7105  2.3460  1.6880  1.6880  1.6772  1.3060
  1.3060  1.1642  1.1642  0.8950  0.8950  1.0681  0.0419  0.0278  0.0278  0.0112
  0.0007  0.6243  0.6243  0.8321  0.8321  0.3216  0.3216  0.5642  0.5642  0.5431
  0.5431  0.5831  0.7041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.08370058
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.01288742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19105287
  PAW double counting   =     10802.38079435   -10827.25988841
  entropy T*S    EENTRO =        -0.00380002
  eigenvalues    EBANDS =     -1583.78675183
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34336908 eV

  energy without entropy =     -237.33956906  energy(sigma->0) =     -237.34146907


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      1.9688: real time      1.9796
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.2649: real time     46.6637
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4772: real time      4.5032
    MIXING:  cpu time      0.2957: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time     53.0126: real time     53.4498

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.3457141E-03  (-0.9570640E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5124965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.303572      0.000000     -0.616851 electrons x Angstroem
 Tr[quadrupol]     -1414.106646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146370 eV
 added-field ion interaction         14.828904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26278E-01    rms(broyden)= 0.26278E-01
  rms(prec ) = 0.29124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8288
  8.2876  4.9475  4.9475  4.2327  4.1269  4.1269  3.3625  2.9389  2.9389  3.1407
  2.5657  2.5657  2.9168  2.7211  2.7211  2.3084  1.7083  1.7083  1.3309  1.3309
  1.6937  1.6563  1.0615  1.0615  1.1312  1.1312  0.6329  0.6329  0.0651  0.0497
  0.0497  0.0004  0.0339  0.6190  0.6190  0.3227  0.3227  0.3701  0.6079  0.6079
  0.7632  0.7632  0.7469  0.5963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.12706635
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.74939230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19034179
  PAW double counting   =     10802.45642217   -10827.33551834
  entropy T*S    EENTRO =        -0.00371909
  eigenvalues    EBANDS =     -1584.09263475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34302336 eV

  energy without entropy =     -237.33930427  energy(sigma->0) =     -237.34116382


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      1.9615: real time      1.9738
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     47.3185: real time     47.7072
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4565: real time      4.4844
    MIXING:  cpu time      0.2793: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     54.0223: real time     54.4550

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5812627E-03  (-0.1415444E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5121641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.296803      0.000000     -0.613648 electrons x Angstroem
 Tr[quadrupol]     -1415.613172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144854 eV
 added-field ion interaction         14.751903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23290E-01    rms(broyden)= 0.23290E-01
  rms(prec ) = 0.26350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8850
  8.3231  5.2467  5.2467  4.3866  3.7660  3.7660  3.9531  3.3894  3.3894  3.0587
  3.0587  2.7552  2.7552  2.3458  1.9950  1.5718  1.5718  1.6964  1.0730  1.0730
  1.4270  0.0191  0.0013  0.0475  0.0475  0.2245  0.2245  0.3477  0.3477  1.0728
  1.0495  0.8312  0.8312  0.8090  0.8090  0.6303  0.6303  0.5838  0.5838  0.4603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.05158187
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.06045207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18996568
  PAW double counting   =     10802.33540598   -10827.21452698
  entropy T*S    EENTRO =        -0.00387530
  eigenvalues    EBANDS =     -1582.70611460
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34360463 eV

  energy without entropy =     -237.33972933  energy(sigma->0) =     -237.34166698


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9714
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.9902: real time     45.3117
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4866: real time      4.5127
    MIXING:  cpu time      0.2629: real time      0.2642
    --------------------------------------------
      LOOP:  cpu time     51.7066: real time     52.0659

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1463077E-02  (-0.1050610E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.290914      0.000000     -0.610861 electrons x Angstroem
 Tr[quadrupol]     -1421.134618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143541 eV
 added-field ion interaction         14.684912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19455E-01    rms(broyden)= 0.19455E-01
  rms(prec ) = 0.23084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8997
  8.3425  5.3009  5.3009  4.3953  3.9992  3.7093  3.7093  3.3768  3.3768  3.2661
  2.9498  2.7603  2.7603  2.4939  2.4939  1.9889  1.5891  1.5891  1.6415  1.1227
  1.1227  0.8222  0.8222  1.1558  0.0279  0.0014  0.0336  0.0336  0.2206  0.2206
  0.9936  0.8403  0.8403  0.3647  0.3647  0.6263  0.6263  0.5811  0.5811  0.7510
  0.6915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.98590353
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.91307082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17860016
  PAW double counting   =     10802.51615092   -10827.39554872
  entropy T*S    EENTRO =        -0.00423786
  eigenvalues    EBANDS =     -1577.77434956
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34214155 eV

  energy without entropy =     -237.33790369  energy(sigma->0) =     -237.34002262


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9772
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.1179: real time     50.5037
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4495: real time      4.4804
    MIXING:  cpu time      0.2809: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     56.8189: real time     57.2499

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4654959E-03  (-0.5000981E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5130894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.290452      0.000000     -0.610643 electrons x Angstroem
 Tr[quadrupol]     -1421.196883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143439 eV
 added-field ion interaction         14.679660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21856E-01    rms(broyden)= 0.21856E-01
  rms(prec ) = 0.24594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9017
  8.2038  5.6526  5.2256  4.3875  3.9912  3.7793  3.7793  3.4396  3.4396  3.2000
  2.8553  2.8553  2.8432  2.8432  2.6103  1.9522  1.7118  1.7118  1.6384  1.0700
  1.0700  1.4048  0.0366  0.0013  0.0339  0.0339  0.1736  0.1736  0.8681  0.8681
  0.4665  0.4665  0.9942  0.8390  0.8390  0.6152  0.6152  0.7881  0.6680  0.6680
  0.6068  0.4520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.98075434
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.14171449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17561675
  PAW double counting   =     10802.59665242   -10827.47462491
  entropy T*S    EENTRO =        -0.00347620
  eigenvalues    EBANDS =     -1577.54022576
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34260704 eV

  energy without entropy =     -237.33913084  energy(sigma->0) =     -237.34086894


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      1.9579: real time      1.9716
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     48.9313: real time     49.3036
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4737: real time      4.5005
    MIXING:  cpu time      0.2890: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     55.6578: real time     56.0721

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1041601E-04  (-0.4652321E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5129415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.288273      0.000000     -0.609611 electrons x Angstroem
 Tr[quadrupol]     -1422.120701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142955 eV
 added-field ion interaction         14.654870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20847E-01    rms(broyden)= 0.20847E-01
  rms(prec ) = 0.23619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8879
  8.3743  5.3636  5.3636  4.3953  4.0209  3.8396  3.8396  3.4988  3.4988  3.2012
  2.9767  2.9767  2.7278  2.7278  2.5551  1.9496  1.6999  1.6999  1.6165  1.1095
  1.1095  1.4008  0.7425  0.7425  0.1103  0.1103  0.0010  0.0068  0.0387  0.1514
  0.8214  0.8214  0.7487  0.7487  0.9449  0.9449  0.4259  0.4259  0.6001  0.6001
  0.6595  0.7938  0.7938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.95644834
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.74302786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17614889
  PAW double counting   =     10802.70203761   -10827.57980428
  entropy T*S    EENTRO =        -0.00348687
  eigenvalues    EBANDS =     -1576.91534408
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34261746 eV

  energy without entropy =     -237.33913059  energy(sigma->0) =     -237.34087402


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      1.9628: real time      1.9740
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     52.3517: real time     52.7433
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4510: real time      4.4988
    MIXING:  cpu time      0.3032: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time     59.0750: real time     59.5274

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6245278E-03  (-0.3550179E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5115148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.291291      0.000000     -0.611040 electrons x Angstroem
 Tr[quadrupol]     -1423.294322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143625 eV
 added-field ion interaction         14.689205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16392E-01    rms(broyden)= 0.16392E-01
  rms(prec ) = 0.18742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8945
  8.3764  5.8072  5.2503  4.6259  3.9372  3.5891  3.5891  3.6409  3.3779  3.3779
  3.2876  2.8079  2.8079  2.6507  2.6507  1.7755  1.7755  1.8902  1.7990  1.1804
  1.1804  1.3944  1.3944  0.8158  0.8158  1.0437  1.0437  0.5326  0.5326  0.0233
  0.0009  0.0466  0.0466  0.1770  0.1770  0.7981  0.7981  0.5186  0.5186  0.6141
  0.6141  0.6169  0.7279  0.7279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.99011291
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.64529198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17627323
  PAW double counting   =     10802.85012212   -10827.72735537
  entropy T*S    EENTRO =        -0.00417125
  eigenvalues    EBANDS =     -1576.04609339
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34199293 eV

  energy without entropy =     -237.33782168  energy(sigma->0) =     -237.33990731


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      1.9674: real time      1.9778
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.4934: real time     49.8978
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4685: real time      4.4966
    MIXING:  cpu time      0.2775: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     56.2129: real time     56.6572

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7986150E-02  (-0.4634924E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4939249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311787      0.000000     -0.620738 electrons x Angstroem
 Tr[quadrupol]     -1423.803950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148221 eV
 added-field ion interaction         14.922354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76003E-01    rms(broyden)= 0.76002E-01
  rms(prec ) = 0.94578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8699
  7.2102  5.3049  5.3049  4.6353  3.8826  3.4681  3.4681  3.2175  3.2175  2.9597
  2.7398  2.7398  2.6530  2.0474  2.0474  1.7665  1.7665  1.5603  1.5603  1.5760
  0.9277  0.9277  0.0587  0.0011  0.0341  0.0341  1.1594  1.0420  0.6810  0.6810
  0.2737  0.4572  0.4572  0.8074  0.8074  0.8771  0.5288  0.5288  0.6932  0.6932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.21866556
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.42080595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17496351
  PAW double counting   =     10802.39128273   -10827.26654834
  entropy T*S    EENTRO =        -0.00792443
  eigenvalues    EBANDS =     -1575.50402296
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34997908 eV

  energy without entropy =     -237.34205465  energy(sigma->0) =     -237.34601686


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9761
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.6374: real time     48.9857
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4625: real time      4.4881
    MIXING:  cpu time      0.2644: real time      0.2657
    --------------------------------------------
      LOOP:  cpu time     55.3361: real time     55.7217

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2501989E-01  (-0.4140727E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4787740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.303563      0.000000     -0.616847 electrons x Angstroem
 Tr[quadrupol]     -1433.866177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146368 eV
 added-field ion interaction         14.828803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16788E+00    rms(broyden)= 0.16788E+00
  rms(prec ) = 0.19958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8418
  7.2168  5.2686  5.2686  4.5979  3.8455  3.5300  3.5300  3.2327  3.2327  2.7981
  2.7981  2.8003  2.6547  2.3367  2.1548  1.8046  1.8046  1.5467  1.5467  1.4813
  1.0558  1.0558  0.0484  0.0001  0.0319  0.0319  1.1484  0.1373  0.1944  0.6450
  0.6450  0.9797  0.9797  0.8133  0.8133  0.4502  0.4502  0.6700  0.6700  0.5468
  0.6975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.12696799
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.82079080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19255050
  PAW double counting   =     10802.77685923   -10827.64919386
  entropy T*S    EENTRO =        -0.00905982
  eigenvalues    EBANDS =     -1567.05674302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37499898 eV

  energy without entropy =     -237.36593916  energy(sigma->0) =     -237.37046907


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      1.9395: real time      1.9497
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     51.6741: real time     52.0442
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4783: real time      4.5096
    MIXING:  cpu time      0.2773: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     58.3752: real time     58.7885

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2308672E-01  (-0.7876350E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4752256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324321      0.000000     -0.626669 electrons x Angstroem
 Tr[quadrupol]     -1432.686382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151067 eV
 added-field ion interaction         15.064935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18350E+00    rms(broyden)= 0.18350E+00
  rms(prec ) = 0.21945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8158
  7.7111  4.9450  4.9450  4.6013  3.9462  3.4150  3.4150  3.3953  3.1389  2.9533
  2.6081  2.4500  2.3783  2.3783  2.1645  2.1645  2.1671  1.6416  1.4146  1.4146
  1.1911  1.1911  1.3478  0.0930  0.1641  0.1641  0.0023  0.0415  0.0232  0.6777
  0.6777  0.9286  0.9286  0.8336  0.8336  0.4765  0.4765  0.3824  0.5572  0.6468
  0.6468  0.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35840106
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.97660991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18476901
  PAW double counting   =     10802.65060292   -10827.52368965
  entropy T*S    EENTRO =        -0.01036214
  eigenvalues    EBANDS =     -1568.14560780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39808569 eV

  energy without entropy =     -237.38772356  energy(sigma->0) =     -237.39290463


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      1.9395: real time      1.9509
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.3323: real time     51.7184
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4696: real time      4.4945
    MIXING:  cpu time      0.2883: real time      0.2897
    --------------------------------------------
      LOOP:  cpu time     58.0357: real time     58.4595

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2236307E-02  (-0.3126149E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4738166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.325754      0.000000     -0.627347 electrons x Angstroem
 Tr[quadrupol]     -1432.873656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151394 eV
 added-field ion interaction         15.081237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18971E+00    rms(broyden)= 0.18971E+00
  rms(prec ) = 0.22711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7787
  7.7944  4.9118  4.9118  4.7226  3.9452  3.4216  3.4216  3.4003  3.1465  2.9443
  2.6287  2.4399  2.4399  2.4131  2.0971  2.0971  2.1580  1.6696  1.4311  1.4311
  1.2494  1.2494  1.3036  0.0842  0.0205  0.0023  0.0412  0.0412  0.1618  0.1618
  0.6861  0.6861  0.9977  0.4486  0.4486  0.3890  0.7899  0.7899  0.8961  0.6138
  0.6138  0.6919  0.6919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.37437599
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.07154819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18408948
  PAW double counting   =     10802.59595505   -10827.46891677
  entropy T*S    EENTRO =        -0.01091512
  eigenvalues    EBANDS =     -1568.06777325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40032200 eV

  energy without entropy =     -237.38940688  energy(sigma->0) =     -237.39486444


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      1.9377: real time      1.9481
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.9913: real time     48.3781
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4873: real time      4.5201
    MIXING:  cpu time      0.2996: real time      0.3019
    --------------------------------------------
      LOOP:  cpu time     54.7222: real time     55.1544

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1808912E-02  (-0.3925664E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4752772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.326760      0.000000     -0.627824 electrons x Angstroem
 Tr[quadrupol]     -1432.143109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151624 eV
 added-field ion interaction         15.092688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18280E+00    rms(broyden)= 0.18280E+00
  rms(prec ) = 0.21888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  7.5892  5.0530  5.0530  4.5021  3.9554  3.5362  3.3787  3.2328  2.6932  2.6932
  2.9861  2.7550  2.5441  2.1806  2.1806  2.0891  1.7791  1.7791  1.4874  1.4874
  0.3965  0.3965  1.2198  1.2198  1.3014  0.0938  0.0014  0.0275  0.0275  0.2667
  0.2667  1.0753  0.6732  0.6732  0.3951  0.4748  0.4748  0.7922  0.7922  0.8797
  0.5912  0.6239  0.6987  0.6987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38559681
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.44202555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18319014
  PAW double counting   =     10802.54238501   -10827.41538365
  entropy T*S    EENTRO =        -0.01049146
  eigenvalues    EBANDS =     -1568.70619518
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39851309 eV

  energy without entropy =     -237.38802163  energy(sigma->0) =     -237.39326736


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      1.9384: real time      1.9509
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.8319: real time     41.1431
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4649: real time      4.4957
    MIXING:  cpu time      0.2813: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     47.5224: real time     47.8786

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.9326055E-03  (-0.1240486E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4744565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.326907      0.000000     -0.627893 electrons x Angstroem
 Tr[quadrupol]     -1432.311278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151657 eV
 added-field ion interaction         15.094355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18608E+00    rms(broyden)= 0.18608E+00
  rms(prec ) = 0.22293E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7306
  7.7565  5.0211  5.0211  4.1171  3.7649  3.3323  3.3323  3.1389  2.6609  2.6609
  2.3628  2.3628  2.4397  1.9507  1.9507  0.4547  1.7590  0.3814  0.3814  1.2349
  1.2349  1.4937  1.2540  1.2540  0.1889  0.1889  0.0001  0.0203  0.0353  0.7294
  0.7294  1.0428  0.2859  0.6980  0.6980  0.4456  0.7647  0.7647  0.6555  0.6555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38723083
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.69244900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18319430
  PAW double counting   =     10802.57752542   -10827.45053226
  entropy T*S    EENTRO =        -0.01077885
  eigenvalues    EBANDS =     -1568.45804694
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39944569 eV

  energy without entropy =     -237.38866684  energy(sigma->0) =     -237.39405627


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      1.9705: real time      1.9823
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.9602: real time     48.3422
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4683: real time      4.4940
    MIXING:  cpu time      0.2688: real time      0.2703
    --------------------------------------------
      LOOP:  cpu time     54.6737: real time     55.0948

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1230758E-01  (-0.3020998E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4761362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.312655      0.000000     -0.621149 electrons x Angstroem
 Tr[quadrupol]     -1432.723056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148417 eV
 added-field ion interaction         14.932227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17966E+00    rms(broyden)= 0.17966E+00
  rms(prec ) = 0.21447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  7.6279  4.8606  4.8606  3.7657  3.6361  3.6361  3.3841  2.9977  2.6956  2.6956
  2.7386  2.2901  2.2901  2.3122  2.0285  2.0285  0.4999  0.4999  1.1766  1.1766
  1.4851  0.2368  1.1887  1.1887  0.1742  0.1742  0.0003  0.0193  0.0313  0.9941
  0.9941  0.6928  0.6928  0.7809  0.7809  0.2696  0.4418  0.8551  0.7074  0.7074
  0.5638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.22834253
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.44810234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18672344
  PAW double counting   =     10802.91299394   -10827.78593177
  entropy T*S    EENTRO =        -0.00967098
  eigenvalues    EBANDS =     -1567.53590374
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38713812 eV

  energy without entropy =     -237.37746714  energy(sigma->0) =     -237.38230263


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      1.9677: real time      1.9783
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.6620: real time     45.0152
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4686: real time      4.4945
    MIXING:  cpu time      0.2807: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     51.3849: real time     51.7760

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3066341E-02  (-0.5485286E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4757459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314093      0.000000     -0.621829 electrons x Angstroem
 Tr[quadrupol]     -1432.619555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148742 eV
 added-field ion interaction         14.948584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18271E+00    rms(broyden)= 0.18271E+00
  rms(prec ) = 0.21799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6556
  7.2992  4.5247  4.5247  3.7205  3.7205  3.7525  3.2220  2.9863  2.6811  2.6811
  2.8085  2.5323  2.2060  2.2060  1.9394  1.9394  1.3032  1.3032  0.4044  0.4044
  1.4950  1.3503  1.3503  0.3246  0.3246  0.1820  0.1820  0.0300  0.0114  0.0114
  0.2865  0.9102  0.9102  0.6426  0.6426  0.7429  0.7429  0.8991  0.4390  0.5264
  0.7270  0.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.24437487
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.27733152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18831090
  PAW double counting   =     10802.92629238   -10827.79935794
  entropy T*S    EENTRO =        -0.00988140
  eigenvalues    EBANDS =     -1567.72702256
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39020446 eV

  energy without entropy =     -237.38032306  energy(sigma->0) =     -237.38526376


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9758
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     41.0871: real time     41.3888
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4876: real time      4.5134
    MIXING:  cpu time      0.2840: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     47.8297: real time     48.1693

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.7375798E-03  (-0.1730342E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4758251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313235      0.000000     -0.621424 electrons x Angstroem
 Tr[quadrupol]     -1432.677044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148548 eV
 added-field ion interaction         14.938833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18182E+00    rms(broyden)= 0.18182E+00
  rms(prec ) = 0.21698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  7.1630  4.4626  4.4626  3.7513  3.5615  3.5615  3.2484  2.8782  2.8782  2.9849
  0.8968  0.8968  2.7108  2.6225  2.2979  2.2979  1.8794  1.8794  1.3007  1.3007
  1.4947  1.2885  1.2885  0.5060  0.5060  0.1731  0.1731  0.0086  0.0078  0.0764
  0.0764  0.7070  0.7070  1.0627  0.8871  0.8871  0.7286  0.7286  0.2963  0.4351
  0.5557  0.7055  0.7055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23481788
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.39506640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18693339
  PAW double counting   =     10802.96785697   -10827.84095810
  entropy T*S    EENTRO =        -0.00981020
  eigenvalues    EBANDS =     -1567.59765122
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38946688 eV

  energy without entropy =     -237.37965668  energy(sigma->0) =     -237.38456178


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      1.9685: real time      1.9797
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.3812: real time     44.7235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4692: real time      4.5012
    MIXING:  cpu time      0.2987: real time      0.3014
    --------------------------------------------
      LOOP:  cpu time     51.1240: real time     51.5121

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.4513914E-02  (-0.4335049E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4763035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309101      0.000000     -0.619467 electrons x Angstroem
 Tr[quadrupol]     -1432.487882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147615 eV
 added-field ion interaction         14.891806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17851E+00    rms(broyden)= 0.17851E+00
  rms(prec ) = 0.21308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6472
  7.0190  4.5475  4.5475  1.8632  3.8797  3.5948  3.2786  3.2786  3.0140  3.0140
  2.8004  2.5476  2.5476  2.3908  2.3908  0.9478  0.9478  1.8219  1.8219  1.3066
  1.3066  1.2753  1.2753  1.3641  0.2004  1.1307  0.1703  0.1703  0.0051  0.0151
  0.0443  0.6929  0.6929  0.3237  0.3237  0.9027  0.9027  0.7473  0.7473  0.3163
  0.5154  0.5154  0.7038  0.5751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.18872421
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81145.59350558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18529169
  PAW double counting   =     10803.02557650   -10827.89870400
  entropy T*S    EENTRO =        -0.00952144
  eigenvalues    EBANDS =     -1567.34722514
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38495296 eV

  energy without entropy =     -237.37543152  energy(sigma->0) =     -237.38019224


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      1.9799: real time      1.9925
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.4033: real time     44.7398
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4949: real time      4.5211
    MIXING:  cpu time      0.2720: real time      0.2739
    --------------------------------------------
      LOOP:  cpu time     51.1561: real time     51.5332

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.4634372E-02  (-0.6934124E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4768684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.308331      0.000000     -0.619103 electrons x Angstroem
 Tr[quadrupol]     -1429.232208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147441 eV
 added-field ion interaction         14.883044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17364E+00    rms(broyden)= 0.17364E+00
  rms(prec ) = 0.20757E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  6.1861  2.4904  4.5455  3.8368  3.8368  3.4667  3.3670  3.3670  2.7872  2.4161
  2.4161  2.4126  2.0149  2.0149  0.6189  0.6189  1.7147  1.3237  1.3237  1.2033
  1.2033  0.9977  0.9977  0.1305  1.0000  1.0000  0.7195  0.7195  0.0002  0.0133
  0.0317  0.1237  0.2619  0.2619  0.6274  0.6274  0.8697  0.6131  0.6140  0.6140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.18013542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.36777901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17262837
  PAW double counting   =     10802.95199719   -10827.82465226
  entropy T*S    EENTRO =        -0.00937190
  eigenvalues    EBANDS =     -1568.54768720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38031859 eV

  energy without entropy =     -237.37094669  energy(sigma->0) =     -237.37563264


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      2.2192: real time      2.2357
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     47.5266: real time     47.8758
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4618: real time      4.4887
    MIXING:  cpu time      0.2685: real time      0.2699
    --------------------------------------------
      LOOP:  cpu time     54.4830: real time     54.8770

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1609045E-01  (-0.8854354E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4787953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.296211      0.000000     -0.613368 electrons x Angstroem
 Tr[quadrupol]     -1432.097358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144722 eV
 added-field ion interaction         14.745172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16394E+00    rms(broyden)= 0.16394E+00
  rms(prec ) = 0.19630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6104
  6.0873  3.1759  4.7743  4.1589  3.7518  3.4813  3.3625  3.3625  2.7163  2.7163
  2.3976  2.3976  0.7933  0.7933  2.0334  2.0334  1.6747  1.2843  1.2843  1.4434
  1.4434  0.9454  0.9454  0.0395  0.0395  0.0173  0.0049  0.1701  0.1701  0.6026
  0.6026  0.8383  0.8383  0.3058  0.9709  0.9709  0.8887  0.7045  0.7045  0.5379
  0.5647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.04498297
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.47122722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18050776
  PAW double counting   =     10803.83716135   -10828.71106578
  entropy T*S    EENTRO =        -0.00961319
  eigenvalues    EBANDS =     -1568.29938483
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36422814 eV

  energy without entropy =     -237.35461495  energy(sigma->0) =     -237.35942155


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      1.9416: real time      1.9521
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.4571: real time     50.8610
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4803: real time      4.5057
    MIXING:  cpu time      0.2815: real time      0.2829
    --------------------------------------------
      LOOP:  cpu time     57.1670: real time     57.6082

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1148810E-01  (-0.2091374E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4928246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.287034      0.000000     -0.609025 electrons x Angstroem
 Tr[quadrupol]     -1433.776435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142680 eV
 added-field ion interaction         14.640780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10712E+00    rms(broyden)= 0.10712E+00
  rms(prec ) = 0.12740E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6149
  5.6649  5.1692  3.0145  4.2516  3.7695  3.4920  3.2570  3.2570  2.7120  2.7120
  2.6038  2.6038  1.7433  1.7433  2.0279  2.0279  0.8177  0.8177  1.7333  1.5286
  1.5286  0.8138  0.8138  0.0543  0.0018  0.0127  0.0335  0.6037  0.6037  0.1772
  0.1772  0.9308  0.9308  0.9749  0.9749  0.8789  0.7507  0.7507  0.2917  0.4797
  0.5486  0.5486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.94263293
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.41616922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18488280
  PAW double counting   =     10805.03034683   -10829.90690163
  entropy T*S    EENTRO =        -0.00850228
  eigenvalues    EBANDS =     -1568.24344028
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35274004 eV

  energy without entropy =     -237.34423777  energy(sigma->0) =     -237.34848891


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      1.9334: real time      1.9573
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.0375: real time     48.4056
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4547: real time      4.4801
    MIXING:  cpu time      0.2892: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time     54.7207: real time     55.1395

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2962298E-02  (-0.7411391E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4949423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285893      0.000000     -0.608485 electrons x Angstroem
 Tr[quadrupol]     -1434.446936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142427 eV
 added-field ion interaction         14.627792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95265E-01    rms(broyden)= 0.95265E-01
  rms(prec ) = 0.11337E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6122
  5.5331  5.5331  2.9339  4.2394  3.8510  3.4014  3.2852  3.2852  3.0517  2.7819
  2.7819  1.9141  1.9141  2.2801  2.0187  2.0187  0.8809  0.8809  1.7270  1.3864
  1.3864  0.9509  0.9509  0.7898  0.7898  1.1337  0.6947  0.6947  0.0092  0.0041
  0.0429  0.0429  0.1664  0.1664  0.9381  0.9381  0.2873  0.7333  0.7333  0.5330
  0.5330  0.5541  0.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.92989794
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.65896984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18595532
  PAW double counting   =     10805.19969952   -10830.07610410
  entropy T*S    EENTRO =        -0.00813100
  eigenvalues    EBANDS =     -1567.98653638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34977775 eV

  energy without entropy =     -237.34164675  energy(sigma->0) =     -237.34571225


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      1.9496: real time      1.9600
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.3261: real time     45.6871
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      4.4866: real time      4.5172
    MIXING:  cpu time      0.3004: real time      0.3024
    --------------------------------------------
      LOOP:  cpu time     52.0702: real time     52.4742

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3955532E-04  (-0.2000355E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4951547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.284356      0.000000     -0.607758 electrons x Angstroem
 Tr[quadrupol]     -1433.593156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142087 eV
 added-field ion interaction         14.610315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94196E-01    rms(broyden)= 0.94196E-01
  rms(prec ) = 0.11214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  5.4757  5.4757  2.9445  4.2084  3.9118  3.2377  3.2377  3.3505  3.0751  2.8571
  2.8571  2.3001  2.3001  2.4309  1.6749  1.6749  1.7886  1.7886  1.7582  0.7303
  0.7303  1.0774  1.0774  1.0003  1.0003  1.0979  1.0979  0.7003  0.7003  0.1387
  0.0005  0.0175  0.0175  0.1585  0.1585  0.5423  0.5423  0.8029  0.8029  0.3095
  0.7157  0.5215  0.5215  0.5692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.91276078
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.22826945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18395470
  PAW double counting   =     10805.18709158   -10830.06355823
  entropy T*S    EENTRO =        -0.00815445
  eigenvalues    EBANDS =     -1568.39805303
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34981730 eV

  energy without entropy =     -237.34166286  energy(sigma->0) =     -237.34574008


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      1.9416: real time      1.9522
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.1284: real time     41.4211
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4555: real time      4.4838
    MIXING:  cpu time      0.2785: real time      0.2803
    --------------------------------------------
      LOOP:  cpu time     47.8099: real time     48.1433

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2586201E-03  (-0.2633102E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4953651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.284496      0.000000     -0.607824 electrons x Angstroem
 Tr[quadrupol]     -1433.772412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142118 eV
 added-field ion interaction         14.611910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93020E-01    rms(broyden)= 0.93020E-01
  rms(prec ) = 0.11074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5558
  2.9874  4.8565  3.7579  3.7579  2.7748  2.7748  3.1809  3.0588  2.9590  2.9590
  2.8091  2.8091  2.3506  2.0360  0.8260  0.8260  1.6154  1.6154  1.6134  1.0964
  1.0964  0.7225  0.7225  0.8938  0.8938  1.0349  1.0204  0.0426  0.0426  0.0003
  0.6854  0.6854  0.1174  0.2619  0.2619  0.8030  0.7322  0.5394  0.5394  0.4723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.91432544
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.31071188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18463606
  PAW double counting   =     10805.22556991   -10830.10206205
  entropy T*S    EENTRO =        -0.00813302
  eigenvalues    EBANDS =     -1568.31759394
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34955868 eV

  energy without entropy =     -237.34142566  energy(sigma->0) =     -237.34549217


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9860
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7671: real time     48.1238
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4906: real time      4.5174
    MIXING:  cpu time      0.2708: real time      0.2729
    --------------------------------------------
      LOOP:  cpu time     54.5100: real time     54.9061

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.7197195E-02  (-0.1236408E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5090179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.294315      0.000000     -0.612471 electrons x Angstroem
 Tr[quadrupol]     -1423.901325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144299 eV
 added-field ion interaction         14.723606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20054E-01    rms(broyden)= 0.20053E-01
  rms(prec ) = 0.25028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5664
  3.3226  4.8544  3.8067  3.8067  2.6944  2.6944  3.1453  3.1453  2.9915  2.9915
  2.8187  2.8187  2.3984  1.8656  1.8656  2.0371  0.6983  0.6983  1.6029  1.6029
  1.0370  1.0370  0.8382  0.8382  1.2429  0.0442  0.0442  0.0056  0.1358  0.2466
  0.2466  0.6972  0.6972  0.9431  0.7522  0.7522  0.8094  0.4370  0.4370  0.6052
  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.02383980
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.41168766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18284693
  PAW double counting   =     10803.90557665   -10828.77905779
  entropy T*S    EENTRO =        -0.00488784
  eigenvalues    EBANDS =     -1574.32340237
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34236149 eV

  energy without entropy =     -237.33747364  energy(sigma->0) =     -237.33991756


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      1.9733: real time      1.9884
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8476: real time     47.1842
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4518: real time      4.4781
    MIXING:  cpu time      0.2807: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time     53.5594: real time     53.9396

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1108992E-01  (-0.5886028E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311317      0.000000     -0.620516 electrons x Angstroem
 Tr[quadrupol]     -1425.946036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148115 eV
 added-field ion interaction         14.917005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11462E+00    rms(broyden)= 0.11462E+00
  rms(prec ) = 0.13918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5927
  3.9935  4.9191  4.0932  3.1205  3.1205  3.4613  3.3778  3.2003  3.0782  3.0782
  2.8026  2.8026  2.4012  2.0374  1.8267  1.8267  1.5186  1.5186  0.6938  0.6938
  1.0315  1.0315  0.1586  0.8329  0.8329  1.3067  1.0975  0.0018  0.0163  0.1245
  0.2633  0.2633  0.6130  0.6130  0.3329  0.9126  0.6885  0.6885  0.7823  0.6320
  0.6201  0.4863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.21342342
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.88274211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18259315
  PAW double counting   =     10803.19165814   -10828.06611579
  entropy T*S    EENTRO =        -0.00951910
  eigenvalues    EBANDS =     -1573.04715992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35345141 eV

  energy without entropy =     -237.34393231  energy(sigma->0) =     -237.34869186


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      1.9665: real time      1.9795
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     49.5684: real time     49.9765
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4722: real time      4.4987
    MIXING:  cpu time      0.2911: real time      0.2925
    --------------------------------------------
      LOOP:  cpu time     56.3045: real time     56.7535

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1876037E-02  (-0.7135125E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4873117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.312842      0.000000     -0.621238 electrons x Angstroem
 Tr[quadrupol]     -1428.676823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148459 eV
 added-field ion interaction         14.934362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11280E+00    rms(broyden)= 0.11280E+00
  rms(prec ) = 0.13759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  4.2962  4.8894  4.2240  3.0689  3.0689  3.3289  3.3289  3.3625  3.3625  2.9932
  2.9932  2.8838  2.3594  2.2664  1.9636  1.5746  1.5746  0.6836  0.6836  1.4907
  1.4907  1.0775  1.0775  0.1432  1.2885  0.7997  0.7997  0.0022  0.0060  0.0915
  0.2043  0.2043  0.7452  0.7452  0.9454  0.7125  0.7125  0.7358  0.6082  0.6082
  0.5983  0.4396  0.4739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23043539
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.25712583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19122519
  PAW double counting   =     10803.01733171   -10827.89364955
  entropy T*S    EENTRO =        -0.00904664
  eigenvalues    EBANDS =     -1571.69890852
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35532745 eV

  energy without entropy =     -237.34628081  energy(sigma->0) =     -237.35080413


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      1.9647: real time      1.9750
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     51.0596: real time     51.4629
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4594: real time      4.4851
    MIXING:  cpu time      0.3014: real time      0.3032
    --------------------------------------------
      LOOP:  cpu time     57.7926: real time     58.2339

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1779879E-02  (-0.1037473E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313141      0.000000     -0.621379 electrons x Angstroem
 Tr[quadrupol]     -1429.876274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148527 eV
 added-field ion interaction         14.937754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11974E+00    rms(broyden)= 0.11974E+00
  rms(prec ) = 0.14563E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5872
  4.3223  4.8998  4.2925  3.0434  3.0434  3.3770  3.3770  3.3278  3.3278  2.9752
  2.9752  2.9063  2.3127  2.1035  2.1035  1.6501  1.6501  0.7759  0.7759  1.5149
  1.5149  1.0921  1.0921  0.8150  0.8150  0.1168  1.1433  0.0004  0.0126  0.7462
  0.7462  0.1857  0.1857  0.3119  0.3119  0.9675  0.7313  0.7313  0.6056  0.6056
  0.7412  0.4998  0.4998  0.6105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23375972
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.84993249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19232975
  PAW double counting   =     10802.91922325   -10827.79589213
  entropy T*S    EENTRO =        -0.00926540
  eigenvalues    EBANDS =     -1571.11174083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35710732 eV

  energy without entropy =     -237.34784192  energy(sigma->0) =     -237.35247462


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      1.9663: real time      1.9772
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.4728: real time     44.8242
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4687: real time      4.4952
    MIXING:  cpu time      0.2730: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time     51.1867: real time     51.5771

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1517312E-02  (-0.8450314E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4865359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311397      0.000000     -0.620554 electrons x Angstroem
 Tr[quadrupol]     -1430.116174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148133 eV
 added-field ion interaction         14.917916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11813E+00    rms(broyden)= 0.11813E+00
  rms(prec ) = 0.14368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5451
  3.5651  4.8350  3.8797  3.1439  3.1439  3.2268  3.2268  2.8549  2.8549  2.4616
  2.4616  2.5639  2.3131  2.3131  0.7604  1.8113  1.8113  0.6244  0.6244  0.8876
  0.8876  1.2249  1.0818  1.0818  0.9903  0.9903  0.0001  0.0508  0.0508  0.1739
  0.1739  0.3388  0.6126  0.6126  0.7194  0.7194  0.7694  0.7694  0.6379  0.5555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.21431648
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.98484918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19303813
  PAW double counting   =     10802.91670912   -10827.79344221
  entropy T*S    EENTRO =        -0.00924864
  eigenvalues    EBANDS =     -1570.95652451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35559001 eV

  energy without entropy =     -237.34634137  energy(sigma->0) =     -237.35096569


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9762
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     43.1893: real time     43.5401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4417: real time      4.4736
    MIXING:  cpu time      0.2709: real time      0.2728
    --------------------------------------------
      LOOP:  cpu time     49.8725: real time     50.2689

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.4357640E-02  (-0.1224526E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4853673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314813      0.000000     -0.622170 electrons x Angstroem
 Tr[quadrupol]     -1428.912939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148905 eV
 added-field ion interaction         14.956777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12498E+00    rms(broyden)= 0.12498E+00
  rms(prec ) = 0.15165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5628
  3.8480  4.8443  3.8198  3.1115  3.1115  3.2165  3.2165  2.6340  2.6340  2.8192
  2.8192  2.7933  1.0573  2.5250  2.1988  1.8268  1.8268  0.9862  0.9862  0.6438
  0.6438  1.1814  1.1814  1.0316  1.0316  0.0002  0.0647  0.0647  0.0974  0.1903
  0.9902  0.9902  0.5575  0.5575  0.4421  0.5525  0.5525  0.7224  0.7224  0.7897
  0.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25240422
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.56832378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19199862
  PAW double counting   =     10803.00982528   -10827.88671512
  entropy T*S    EENTRO =        -0.00940747
  eigenvalues    EBANDS =     -1571.41414022
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35994765 eV

  energy without entropy =     -237.35054018  energy(sigma->0) =     -237.35524392


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      1.9693: real time      1.9807
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.3284: real time     45.6846
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4816: real time      4.5082
    MIXING:  cpu time      0.2783: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     52.0634: real time     52.4589

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1731808E-02  (-0.1246808E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4851669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.316690      0.000000     -0.623059 electrons x Angstroem
 Tr[quadrupol]     -1428.100513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149331 eV
 added-field ion interaction         14.978134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12633E+00    rms(broyden)= 0.12633E+00
  rms(prec ) = 0.15315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5780
  3.7338  4.7167  3.3852  3.3852  1.1812  3.0916  3.0916  3.2055  3.2055  3.2620
  2.9413  2.6580  2.6580  2.5775  2.1877  1.8176  1.8176  1.5825  1.5825  0.6087
  0.6087  0.9379  0.9379  1.2274  1.1074  1.1074  0.0001  0.0702  0.0702  0.0966
  0.2014  0.6184  0.6184  0.7922  0.7922  0.6952  0.6952  0.4183  0.5218  0.5218
  0.8101  0.7397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27333625
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.42367513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19458743
  PAW double counting   =     10803.11601332   -10827.99316113
  entropy T*S    EENTRO =        -0.00940915
  eigenvalues    EBANDS =     -1571.58378186
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36167946 eV

  energy without entropy =     -237.35227031  energy(sigma->0) =     -237.35697489


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      1.9692: real time      1.9795
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     43.4745: real time     43.7858
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4630: real time      4.4888
    MIXING:  cpu time      0.2894: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     50.2021: real time     50.5518

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.7008136E-02  (-0.2949042E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.308413      0.000000     -0.619142 electrons x Angstroem
 Tr[quadrupol]     -1428.447375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147459 eV
 added-field ion interaction         14.883973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12073E+00    rms(broyden)= 0.12073E+00
  rms(prec ) = 0.14623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5823
  4.2064  4.5868  3.8589  3.8589  1.7391  3.1388  3.1388  3.1994  3.1994  2.9052
  2.9052  2.5291  2.5291  2.5704  2.1192  1.6004  1.6004  1.8532  1.8532  0.6338
  0.6338  0.9450  0.9450  1.0946  1.0946  0.0036  0.0260  0.0260  1.1802  0.1063
  0.1993  0.6205  0.6205  0.3153  0.8886  0.8886  0.5783  0.5783  0.7623  0.7185
  0.7185  0.5347  0.5347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.18104678
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.43119334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19309533
  PAW double counting   =     10802.86128825   -10827.73819090
  entropy T*S    EENTRO =        -0.00943463
  eigenvalues    EBANDS =     -1571.47569363
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35467132 eV

  energy without entropy =     -237.34523670  energy(sigma->0) =     -237.34995401


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9843
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     41.4030: real time     41.7157
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4759: real time      4.5024
    MIXING:  cpu time      0.2938: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     48.1514: real time     48.5036

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1349249E-02  (-0.8207504E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4873173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307607      0.000000     -0.618761 electrons x Angstroem
 Tr[quadrupol]     -1428.671654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147278 eV
 added-field ion interaction         14.874811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11667E+00    rms(broyden)= 0.11667E+00
  rms(prec ) = 0.14111E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5937
  4.4728  4.3995  4.2036  4.2036  2.1837  3.0644  3.0644  3.1875  3.1875  3.0419
  3.0419  2.4822  2.4822  2.5064  1.6667  1.6667  2.1200  1.8658  1.8658  0.8047
  0.8047  0.9379  0.9379  1.1074  1.1074  0.0654  1.1296  0.0025  0.0458  0.1587
  0.1587  0.2720  0.2720  0.6639  0.6639  0.5519  0.5519  0.8554  0.8554  0.8037
  0.8037  0.5068  0.6782  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.17206603
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.41117272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19296087
  PAW double counting   =     10802.79295422   -10827.66975437
  entropy T*S    EENTRO =        -0.00950594
  eigenvalues    EBANDS =     -1571.48528096
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35332208 eV

  energy without entropy =     -237.34381613  energy(sigma->0) =     -237.34856910


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      1.9666: real time      1.9772
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.4459: real time     43.7788
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.4687: real time      4.4933
    MIXING:  cpu time      0.2835: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     50.1715: real time     50.5409

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4318579E-02  (-0.1102153E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4936148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306267      0.000000     -0.618126 electrons x Angstroem
 Tr[quadrupol]     -1429.082752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146976 eV
 added-field ion interaction         14.859565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91061E-01    rms(broyden)= 0.91061E-01
  rms(prec ) = 0.10906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  3.1345  3.3476  3.3476  4.0025  4.0025  1.6310  3.0216  3.0216  3.0518  2.3694
  2.3694  2.4307  2.4307  2.2940  2.2940  1.4199  1.4199  1.8199  0.5411  0.5411
  0.0018  0.0598  0.0598  1.0819  1.0819  1.1219  0.1725  0.1725  0.7432  0.7432
  0.9905  0.8425  0.8425  0.7652  0.7652  0.5852  0.5852  0.4692  0.5228  0.6974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.15712188
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.19099390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19335524
  PAW double counting   =     10802.75032412   -10827.62722473
  entropy T*S    EENTRO =        -0.00897535
  eigenvalues    EBANDS =     -1571.68702155
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34900350 eV

  energy without entropy =     -237.34002814  energy(sigma->0) =     -237.34451582


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      1.9602: real time      1.9706
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8362: real time     47.1726
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4739: real time      4.5000
    MIXING:  cpu time      0.2629: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time     53.5392: real time     53.9135

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9940769E-03  (-0.3626760E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4943738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304671      0.000000     -0.617371 electrons x Angstroem
 Tr[quadrupol]     -1430.796934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146617 eV
 added-field ion interaction         14.841406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91310E-01    rms(broyden)= 0.91310E-01
  rms(prec ) = 0.10888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5593
  4.0103  4.0103  4.3556  4.3556  3.0356  2.6877  2.6877  3.0067  3.0067  3.0493
  2.4087  2.4087  2.3505  2.3505  0.6736  1.4046  1.4046  1.6978  1.6978  1.4132
  0.3524  0.3524  0.8551  0.8551  0.0016  0.0583  0.0943  0.1889  1.0890  0.8689
  0.8689  0.9345  0.5929  0.5929  0.7136  0.7136  0.4670  0.4670  0.5980  0.5980
  0.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.13932186
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.06851826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19632895
  PAW double counting   =     10802.57285864   -10827.44993388
  entropy T*S    EENTRO =        -0.00875615
  eigenvalues    EBANDS =     -1570.79372139
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34800942 eV

  energy without entropy =     -237.33925327  energy(sigma->0) =     -237.34363134


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      1.9671: real time      1.9778
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.7096: real time     48.0637
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4496: real time      4.4904
    MIXING:  cpu time      0.2822: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time     54.4144: real time     54.8213

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5268997E-03  (-0.3445962E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4896548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306919      0.000000     -0.618435 electrons x Angstroem
 Tr[quadrupol]     -1431.652435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147123 eV
 added-field ion interaction         14.866975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10935E+00    rms(broyden)= 0.10935E+00
  rms(prec ) = 0.13136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5505
  3.0278  4.4355  4.4355  3.6394  3.6394  1.7524  3.1743  3.1743  3.0966  2.6899
  2.6899  2.3689  2.3689  2.2505  2.2505  1.8566  1.4074  1.4074  0.4766  1.6833
  1.3725  0.0041  0.0385  0.0385  1.0921  0.8483  0.8483  0.9244  0.9244  0.4395
  0.4395  0.2543  0.2543  0.7086  0.7086  0.7513  0.7513  0.5281  0.5281  0.6245
  0.6080  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.16438471
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.88087112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20150923
  PAW double counting   =     10802.56000046   -10827.43755647
  entropy T*S    EENTRO =        -0.00958803
  eigenvalues    EBANDS =     -1570.01082591
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34853632 eV

  energy without entropy =     -237.33894829  energy(sigma->0) =     -237.34374231


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      1.9679: real time      1.9857
    SETDIJ:  cpu time      0.0061: real time      0.0063
     EDDAV:  cpu time     47.9746: real time     48.3806
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4825: real time      4.5085
    MIXING:  cpu time      0.2830: real time      0.2845
    --------------------------------------------
      LOOP:  cpu time     54.7147: real time     55.1661

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4442276E-02  (-0.3129182E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4964890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304662      0.000000     -0.617367 electrons x Angstroem
 Tr[quadrupol]     -1430.967259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146615 eV
 added-field ion interaction         14.841305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79736E-01    rms(broyden)= 0.79736E-01
  rms(prec ) = 0.95159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  2.9515  5.0786  3.8540  3.8540  3.9451  3.5732  3.5732  3.1617  2.1341  2.1341
  2.5406  2.3868  2.3868  2.1286  2.1126  2.1126  1.6339  1.6339  0.4806  1.5002
  0.5560  0.5560  1.1790  0.7873  0.7873  0.9479  0.9479  0.0056  0.0560  0.0870
  0.2090  0.2090  0.8480  0.8480  0.7092  0.7092  0.3387  0.4449  0.7013  0.7013
  0.5833  0.5833  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.13922241
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.54396433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20513418
  PAW double counting   =     10802.52255087   -10827.40029202
  entropy T*S    EENTRO =        -0.00818055
  eigenvalues    EBANDS =     -1570.32297541
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34409404 eV

  energy without entropy =     -237.33591350  energy(sigma->0) =     -237.34000377


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      1.9683: real time      1.9789
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.9903: real time     45.3406
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4517: real time      4.4775
    MIXING:  cpu time      0.2943: real time      0.2960
    --------------------------------------------
      LOOP:  cpu time     51.7107: real time     52.0991

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3607082E-02  (-0.2303970E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306845      0.000000     -0.618400 electrons x Angstroem
 Tr[quadrupol]     -1431.719252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147106 eV
 added-field ion interaction         14.866143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11678E+00    rms(broyden)= 0.11678E+00
  rms(prec ) = 0.14049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5474
  5.2882  2.9494  2.9643  2.9643  3.8620  3.6320  3.6320  0.9411  2.9330  2.9330
  2.3889  2.3889  2.3125  2.3125  2.3714  1.8971  1.8971  1.9760  1.9760  1.6464
  0.5558  0.5558  0.9284  0.9284  0.0082  0.0082  0.1082  0.1082  1.0857  1.0857
  1.1073  0.1794  0.8917  0.8917  0.7597  0.7597  0.4543  0.4543  0.6169  0.6169
  0.6502  0.6502  0.7067  0.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.16356988
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.31455902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20682710
  PAW double counting   =     10802.73410601   -10827.61195730
  entropy T*S    EENTRO =        -0.00978874
  eigenvalues    EBANDS =     -1569.58030985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34770113 eV

  energy without entropy =     -237.33791238  energy(sigma->0) =     -237.34280675


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      1.9654: real time      1.9760
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.1910: real time     43.5182
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4779: real time      4.5137
    MIXING:  cpu time      0.2763: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     49.9168: real time     50.2922

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2724054E-02  (-0.1093663E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4923332 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305246      0.000000     -0.617643 electrons x Angstroem
 Tr[quadrupol]     -1431.520708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146746 eV
 added-field ion interaction         14.847949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98662E-01    rms(broyden)= 0.98662E-01
  rms(prec ) = 0.11809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5805
  2.7725  3.1019  3.1019  4.1901  4.1901  3.7701  3.7701  3.4111  2.8588  2.5802
  2.5802  0.7625  2.2833  2.2833  2.0609  1.8559  1.5295  1.5295  1.5144  1.2155
  1.2155  0.0056  0.0056  0.1134  0.6993  0.6993  0.5781  0.5781  0.9770  0.9770
  0.2559  0.3619  0.3619  0.4729  0.7438  0.7438  0.7921  0.7921  0.8239  0.6595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14573491
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.19207523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20909366
  PAW double counting   =     10802.76742603   -10827.64528390
  entropy T*S    EENTRO =        -0.00924086
  eigenvalues    EBANDS =     -1569.68504249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34497707 eV

  energy without entropy =     -237.33573621  energy(sigma->0) =     -237.34035664


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      1.9766: real time      1.9872
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.9410: real time     49.3166
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4559: real time      4.4819
    MIXING:  cpu time      0.2658: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time     55.6456: real time     56.0591

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4704210E-02  (-0.2380447E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4924055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.303274      0.000000     -0.616710 electrons x Angstroem
 Tr[quadrupol]     -1426.785459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146303 eV
 added-field ion interaction         14.825519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11203E+00    rms(broyden)= 0.11203E+00
  rms(prec ) = 0.13315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5686
  2.6669  3.1588  3.1588  4.3112  4.3112  3.6072  3.6072  3.5757  2.8950  2.5116
  2.5116  2.3202  2.3202  2.1014  0.5001  1.8435  1.3483  1.3483  1.4911  1.4392
  1.4392  0.6360  0.6360  1.0963  1.0963  0.0034  0.0087  0.7393  0.7393  0.1239
  0.8074  0.8074  0.2485  0.4269  0.4511  0.4511  0.6237  0.6237  0.7754  0.7754
  0.7779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.12374837
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.24613991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19194733
  PAW double counting   =     10802.17335612   -10827.05003513
  entropy T*S    EENTRO =        -0.00876557
  eigenvalues    EBANDS =     -1571.59820330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34968128 eV

  energy without entropy =     -237.34091572  energy(sigma->0) =     -237.34529850


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      1.9795: real time      1.9904
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.9248: real time     46.2647
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4663: real time      4.4928
    MIXING:  cpu time      0.2694: real time      0.2708
    --------------------------------------------
      LOOP:  cpu time     52.6460: real time     53.0246

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3148123E-02  (-0.4069247E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4857470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301564      0.000000     -0.615901 electrons x Angstroem
 Tr[quadrupol]     -1428.212291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145920 eV
 added-field ion interaction         14.806066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13512E+00    rms(broyden)= 0.13512E+00
  rms(prec ) = 0.16120E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5866
  2.8821  3.2578  3.2578  4.1491  4.1491  3.4097  3.4097  3.7140  3.2278  2.6827
  2.6827  2.6349  2.3241  2.3241  0.5467  1.9551  1.4939  1.4939  1.5976  0.7063
  0.7063  1.4436  1.1855  1.1855  0.0031  0.0140  0.1295  0.7158  0.7158  0.2816
  0.2816  0.8706  0.8706  0.4609  0.4609  0.9431  0.8732  0.8732  0.6350  0.6350
  0.7278  0.7278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.10467951
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.74472999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19188872
  PAW double counting   =     10802.25470377   -10827.13115425
  entropy T*S    EENTRO =        -0.01010854
  eigenvalues    EBANDS =     -1570.08251942
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35282940 eV

  energy without entropy =     -237.34272086  energy(sigma->0) =     -237.34777513


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      1.9770: real time      1.9890
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     48.8095: real time     49.2285
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4546: real time      4.4855
    MIXING:  cpu time      0.2828: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     55.5305: real time     55.9938

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1134320E-02  (-0.1656654E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4860181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302404      0.000000     -0.616298 electrons x Angstroem
 Tr[quadrupol]     -1428.250239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146108 eV
 added-field ion interaction         14.815615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13224E+00    rms(broyden)= 0.13224E+00
  rms(prec ) = 0.15792E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5766
  2.8340  3.4117  3.4117  4.2099  4.2099  3.4174  3.4174  3.6610  2.9567  2.9567
  2.8023  2.8023  2.2890  2.2890  0.5769  1.9559  1.7510  1.5355  1.5355  1.1445
  1.1445  0.7232  0.7232  1.3037  0.0031  0.0121  0.7131  0.7131  0.1918  0.1918
  0.4046  0.4046  0.8570  0.8570  0.4996  0.4996  0.9469  0.8459  0.8459  0.6401
  0.6401  0.7841  0.6824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.11403937
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.01179455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18976077
  PAW double counting   =     10802.16229846   -10827.03865545
  entropy T*S    EENTRO =        -0.01006151
  eigenvalues    EBANDS =     -1569.82169297
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35169509 eV

  energy without entropy =     -237.34163357  energy(sigma->0) =     -237.34666433


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9842
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.6363: real time     48.9889
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4854: real time      4.5110
    MIXING:  cpu time      0.2905: real time      0.2925
    --------------------------------------------
      LOOP:  cpu time     55.3923: real time     55.7827

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4115597E-02  (-0.6346680E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4810934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307484      0.000000     -0.618702 electrons x Angstroem
 Tr[quadrupol]     -1429.110569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147250 eV
 added-field ion interaction         14.873412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15190E+00    rms(broyden)= 0.15190E+00
  rms(prec ) = 0.18236E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5493
  3.0534  3.5321  3.5321  4.1103  4.1103  3.4137  3.4137  3.5424  3.0014  3.0014
  2.6466  2.6466  2.3771  2.3771  0.6357  1.8785  1.8785  1.7415  0.1581  1.4282
  1.0849  1.0849  1.2557  0.0029  0.0181  0.6419  0.6419  0.6902  0.6902  0.1254
  0.2587  0.2587  0.7797  0.7797  0.9284  0.9284  0.9540  0.5146  0.5146  0.4957
  0.8347  0.7667  0.7667  0.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.17069479
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.67574351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18848014
  PAW double counting   =     10802.17191893   -10827.04841644
  entropy T*S    EENTRO =        -0.00995549
  eigenvalues    EBANDS =     -1569.21719989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35581068 eV

  energy without entropy =     -237.34585519  energy(sigma->0) =     -237.35083293


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      1.9709: real time      1.9820
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.8016: real time     47.1514
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4578: real time      4.4821
    MIXING:  cpu time      0.2754: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     53.5119: real time     53.8993

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1206315E-02  (-0.2728861E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4804756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310978      0.000000     -0.620355 electrons x Angstroem
 Tr[quadrupol]     -1428.907883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148038 eV
 added-field ion interaction         14.913148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15559E+00    rms(broyden)= 0.15559E+00
  rms(prec ) = 0.18680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5109
  3.0850  3.3794  3.3794  3.9433  3.9433  3.6246  3.6246  2.6657  1.0402  1.0402
  2.4248  2.4248  2.2852  2.1027  2.1027  1.7095  0.8662  0.8662  1.4585  1.4585
  1.3155  1.3155  1.3627  0.0313  0.0313  0.0095  0.1184  0.2031  0.8331  0.8331
  0.9215  0.9215  0.8216  0.8216  0.3879  0.6057  0.6057  0.5065  0.6053  0.7604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.20964277
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.32707531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18906855
  PAW double counting   =     10802.34712171   -10827.22413668
  entropy T*S    EENTRO =        -0.00995270
  eigenvalues    EBANDS =     -1569.60609614
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35701700 eV

  energy without entropy =     -237.34706429  energy(sigma->0) =     -237.35204064


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9833
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.5680: real time     45.9351
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4767: real time      4.5070
    MIXING:  cpu time      0.2593: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time     52.2825: real time     52.6927

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1158868E-01  (-0.1357062E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4949614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.303855      0.000000     -0.616985 electrons x Angstroem
 Tr[quadrupol]     -1426.667331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146434 eV
 added-field ion interaction         14.832121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89765E-01    rms(broyden)= 0.89765E-01
  rms(prec ) = 0.10694E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5528
  3.1728  3.4997  3.4997  3.8292  3.8292  3.9801  3.9801  3.3705  2.7819  2.7819
  2.4555  2.0348  2.0348  0.4542  0.4542  1.7882  1.7882  0.8650  0.8650  1.3495
  1.3495  1.4192  1.2846  1.2846  0.0016  0.0030  0.0773  0.2085  0.8612  0.8612
  0.5182  0.5182  0.9270  0.9270  0.4622  0.6163  0.6163  0.7964  0.7964  0.6172
  0.7053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.13022016
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.04538328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18740851
  PAW double counting   =     10802.28528739   -10827.16248933
  entropy T*S    EENTRO =        -0.00849512
  eigenvalues    EBANDS =     -1570.79638745
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34542831 eV

  energy without entropy =     -237.33693319  energy(sigma->0) =     -237.34118075


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      1.9661: real time      1.9787
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6114: real time     45.9610
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4503: real time      4.4826
    MIXING:  cpu time      0.2722: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     52.3062: real time     52.7022

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1932315E-02  (-0.1099830E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4975591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301194      0.000000     -0.615726 electrons x Angstroem
 Tr[quadrupol]     -1427.347278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145837 eV
 added-field ion interaction         14.801854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74316E-01    rms(broyden)= 0.74315E-01
  rms(prec ) = 0.88613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5734
  3.3341  4.0157  4.0157  3.3754  3.3754  3.8645  3.8645  3.3097  3.3097  1.6199
  1.6199  2.7137  2.2184  2.1349  2.1349  1.7932  1.7932  1.4844  1.4844  0.8724
  0.8724  0.1063  0.0058  0.0046  0.0862  1.0885  1.0885  0.8077  0.8077  0.8940
  0.8940  0.2132  0.9563  0.9563  0.4449  0.4449  0.6135  0.6135  0.5352  0.7905
  0.7905  0.7362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.10054991
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.74759327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18496999
  PAW double counting   =     10802.18146067   -10827.05868662
  entropy T*S    EENTRO =        -0.00781683
  eigenvalues    EBANDS =     -1570.06079064
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34349600 eV

  energy without entropy =     -237.33567917  energy(sigma->0) =     -237.33958758


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      1.9769: real time      1.9873
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.4124: real time     44.7467
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4849: real time      4.5114
    MIXING:  cpu time      0.2811: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     51.1611: real time     51.5338

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.9961919E-03  (-0.5536423E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4943113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305777      0.000000     -0.617894 electrons x Angstroem
 Tr[quadrupol]     -1426.580999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146866 eV
 added-field ion interaction         14.853984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96755E-01    rms(broyden)= 0.96755E-01
  rms(prec ) = 0.11535E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5786
  3.2024  4.2151  4.2151  4.4462  3.2606  3.2606  3.7816  3.1313  2.9632  2.9632
  1.8077  1.8077  2.3849  2.2076  1.8684  1.8684  1.5608  1.5608  1.4581  1.4581
  0.2115  0.8594  0.8594  1.1525  1.1525  0.0015  0.0078  0.6802  0.6802  0.1493
  0.1007  0.8729  0.8729  0.9546  0.9546  0.4215  0.4215  0.7755  0.7755  0.6055
  0.6055  0.5910  0.7534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.15165111
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.71172434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19281487
  PAW double counting   =     10802.51147819   -10827.38881713
  entropy T*S    EENTRO =        -0.00846959
  eigenvalues    EBANDS =     -1571.15583610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34449219 eV

  energy without entropy =     -237.33602261  energy(sigma->0) =     -237.34025740


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      1.9723: real time      1.9864
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.2961: real time     53.7596
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4631: real time      4.4892
    MIXING:  cpu time      0.2938: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     60.0313: real time     60.5366

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1145951E-02  (-0.1042578E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4944981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304295      0.000000     -0.617193 electrons x Angstroem
 Tr[quadrupol]     -1426.630626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146533 eV
 added-field ion interaction         14.837128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97527E-01    rms(broyden)= 0.97527E-01
  rms(prec ) = 0.11626E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  5.4255  3.1495  4.2792  4.2792  3.3456  3.3456  3.7079  3.1142  2.9676  2.9676
  1.7307  1.7307  2.2236  2.2236  1.7894  1.7894  1.5968  1.5968  1.4417  1.4417
  0.9428  0.9428  0.3059  1.1386  1.1386  0.5336  0.5336  0.0020  0.0416  0.1158
  0.1158  0.9065  0.9065  0.9798  0.9798  0.2874  0.4717  0.4717  0.5920  0.5920
  0.5873  0.7913  0.7188  0.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.13512815
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.76270052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19463964
  PAW double counting   =     10802.50081290   -10827.37803540
  entropy T*S    EENTRO =        -0.00834896
  eigenvalues    EBANDS =     -1571.08925285
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34334624 eV

  energy without entropy =     -237.33499728  energy(sigma->0) =     -237.33917176


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      1.9733: real time      1.9845
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.5024: real time     46.8521
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4726: real time      4.4975
    MIXING:  cpu time      0.2713: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     53.2256: real time     53.6133

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1255673E-01  (-0.2438981E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4803395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.318665      0.000000     -0.623993 electrons x Angstroem
 Tr[quadrupol]     -1426.549213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149779 eV
 added-field ion interaction         15.000601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15457E+00    rms(broyden)= 0.15457E+00
  rms(prec ) = 0.18584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5258
  5.3532  3.0932  3.7021  3.7021  3.1635  3.1635  3.2383  3.2383  2.7456  2.7456
  1.8183  1.8183  2.1436  2.1436  0.9203  0.9203  0.1485  1.4143  1.4143  0.7166
  0.7166  1.1024  1.1024  1.1420  1.1420  0.8785  0.8785  0.0019  0.0208  0.1328
  0.3358  0.3358  0.8713  0.8713  0.5503  0.5503  0.6974  0.6974  0.7245  0.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.29535451
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.47789292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19243431
  PAW double counting   =     10801.86631037   -10826.74292240
  entropy T*S    EENTRO =        -0.01014301
  eigenvalues    EBANDS =     -1571.54345464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35590297 eV

  energy without entropy =     -237.34575997  energy(sigma->0) =     -237.35083147


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      1.9661: real time      1.9768
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.3564: real time     44.6985
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4567: real time      4.4824
    MIXING:  cpu time      0.2643: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time     51.0496: real time     51.4296

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1622625E-01  (-0.4018210E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5024389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310293      0.000000     -0.620032 electrons x Angstroem
 Tr[quadrupol]     -1426.413511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147883 eV
 added-field ion interaction         14.905365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46377E-01    rms(broyden)= 0.46376E-01
  rms(prec ) = 0.55518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5780
  5.2491  5.2491  2.3829  2.3829  3.4384  3.4384  3.9230  3.0324  3.0324  3.1085
  2.7772  2.7772  2.1769  2.1769  1.1196  1.1196  0.2221  1.3427  1.3427  1.2520
  1.1041  1.1041  0.6744  0.6744  0.9804  0.9804  0.0033  0.0319  0.3255  0.3255
  0.1526  0.5697  0.5697  0.3952  0.9330  0.9330  0.5226  0.7006  0.7006  0.7367
  0.7367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.20201471
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.78691938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19583118
  PAW double counting   =     10802.03364369   -10826.91053851
  entropy T*S    EENTRO =        -0.00648352
  eigenvalues    EBANDS =     -1573.13163570
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33967672 eV

  energy without entropy =     -237.33319320  energy(sigma->0) =     -237.33643496


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      1.9632: real time      1.9756
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     50.4695: real time     50.8406
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4780: real time      4.5040
    MIXING:  cpu time      0.2683: real time      0.2702
    --------------------------------------------
      LOOP:  cpu time     57.1847: real time     57.5962

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4822263E-03  (-0.2701817E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5050511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313074      0.000000     -0.621347 electrons x Angstroem
 Tr[quadrupol]     -1426.573788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148512 eV
 added-field ion interaction         14.936992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30307E-01    rms(broyden)= 0.30306E-01
  rms(prec ) = 0.36462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5599
  4.8672  4.8672  4.1579  3.6171  3.6171  2.3103  2.3103  3.2720  3.2720  3.0964
  2.7695  2.7695  2.1737  2.1737  1.3556  1.3556  0.2308  0.9850  0.9850  1.2623
  1.2623  0.0180  0.0180  0.0287  0.7125  0.7125  1.1764  0.5842  0.5842  0.9317
  0.9317  0.2320  1.0072  1.0072  0.3690  0.6196  0.6196  0.4565  0.6425  0.6425
  0.8126  0.6995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23301327
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.88048555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19850542
  PAW double counting   =     10802.16225315   -10827.03925925
  entropy T*S    EENTRO =        -0.00586458
  eigenvalues    EBANDS =     -1574.07176775
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33919449 eV

  energy without entropy =     -237.33332992  energy(sigma->0) =     -237.33626220


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




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      1.9635: real time      1.9754
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.4471: real time     47.8122
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4514: real time      4.4828
    MIXING:  cpu time      0.2833: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     54.1517: real time     54.5617

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2554413E-03  (-0.2787830E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314697      0.000000     -0.622115 electrons x Angstroem
 Tr[quadrupol]     -1426.712389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148879 eV
 added-field ion interaction         14.955461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29861E-01    rms(broyden)= 0.29861E-01
  rms(prec ) = 0.35957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
  5.0983  5.0983  2.4606  2.4606  4.0645  3.6000  3.6000  3.3518  3.3518  2.9876
  2.7280  2.7280  2.1558  2.1558  1.4130  1.4130  0.2539  0.9258  0.9258  0.6617
  0.6617  1.2389  1.2389  0.9721  0.9721  0.0160  0.0160  0.0410  0.2434  0.2434
  0.7684  0.7684  1.1982  1.0337  1.0337  0.6202  0.6202  0.3982  0.4715  0.6314
  0.6314  0.8020  0.7539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.25111469
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.64316469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20061407
  PAW double counting   =     10802.15648521   -10827.03346639
  entropy T*S    EENTRO =        -0.00581755
  eigenvalues    EBANDS =     -1574.32962608
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33944993 eV

  energy without entropy =     -237.33363238  energy(sigma->0) =     -237.33654116


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




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      1.9621: real time      1.9749
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.0440: real time     43.3786
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4731: real time      4.4988
    MIXING:  cpu time      0.2899: real time      0.2914
    --------------------------------------------
      LOOP:  cpu time     49.7750: real time     50.1497

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.4813530E-04  (-0.4342045E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314423      0.000000     -0.621986 electrons x Angstroem
 Tr[quadrupol]     -1426.573323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148817 eV
 added-field ion interaction         14.952346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30069E-01    rms(broyden)= 0.30069E-01
  rms(prec ) = 0.36200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  5.4927  4.4479  4.4479  2.7566  2.7566  3.6658  3.6658  3.2413  3.2413  2.9152
  2.9152  2.9102  2.0083  2.0083  1.3707  1.3707  0.7587  0.7587  0.2681  0.6508
  0.6508  1.3531  1.3531  1.2073  1.2073  0.0014  0.0162  1.0005  1.0005  0.9727
  0.9727  0.7702  0.7702  0.2907  0.2907  0.2738  0.4924  0.4924  0.7446  0.7446
  0.4402  0.6378  0.6378  0.7044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.24806183
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.67416805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19991025
  PAW double counting   =     10802.13978767   -10827.01677322
  entropy T*S    EENTRO =        -0.00582154
  eigenvalues    EBANDS =     -1574.29480954
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33940180 eV

  energy without entropy =     -237.33358026  energy(sigma->0) =     -237.33649103


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




--------------------------------------- Iteration      1( 496)  ---------------------------------------


    POTLOK:  cpu time      1.9701: real time      1.9921
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.7137: real time     45.0533
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4489: real time      4.4780
    MIXING:  cpu time      0.2733: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time     51.4120: real time     51.8040

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1527838E-01  (-0.1971557E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4836831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321188      0.000000     -0.625187 electrons x Angstroem
 Tr[quadrupol]     -1425.627346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150353 eV
 added-field ion interaction         15.029302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13201E+00    rms(broyden)= 0.13201E+00
  rms(prec ) = 0.15989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
  6.2616  6.2616  4.2953  4.2953  2.9964  2.9964  2.3263  2.3263  2.7916  2.7916
  2.4735  2.4735  1.4704  1.4704  2.0153  1.5847  1.5847  1.7722  1.7722  0.1999
  0.6483  0.6483  1.1459  1.1459  0.8923  0.8923  0.0000  0.0142  0.9875  0.9875
  0.1366  0.2948  0.2948  0.7007  0.7007  0.6012  0.6012  0.5142  0.5142  0.5595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.32348162
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.41294395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18524079
  PAW double counting   =     10802.40696249   -10827.28421367
  entropy T*S    EENTRO =        -0.00970037
  eigenvalues    EBANDS =     -1571.62791790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35468018 eV

  energy without entropy =     -237.34497981  energy(sigma->0) =     -237.34983000


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




--------------------------------------- Iteration      1( 497)  ---------------------------------------


    POTLOK:  cpu time      1.9748: real time      1.9860
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.9241: real time     46.2779
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4816: real time      4.5084
    MIXING:  cpu time      0.2592: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time     52.6456: real time     53.0387

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1723297E-01  (-0.2797101E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4768203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.325764      0.000000     -0.627352 electrons x Angstroem
 Tr[quadrupol]     -1425.491092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151396 eV
 added-field ion interaction         15.081349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16647E+00    rms(broyden)= 0.16647E+00
  rms(prec ) = 0.20066E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6311
  6.4268  6.4268  4.2679  4.2679  3.1039  3.1039  2.8294  2.8294  1.7954  1.7954
  2.4126  2.4126  2.1210  2.1210  1.9355  1.5379  1.5379  1.5007  1.5007  0.3322
  1.1517  1.1517  0.9484  0.9484  1.0311  1.0311  0.5779  0.5779  0.0004  0.0159
  0.1806  0.1806  0.2990  0.4165  0.4165  0.7067  0.7067  0.5121  0.5121  0.6253
  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.37448532
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81144.11495844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17783998
  PAW double counting   =     10802.38785109   -10827.26498796
  entropy T*S    EENTRO =        -0.00994821
  eigenvalues    EBANDS =     -1568.98660571
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37191315 eV

  energy without entropy =     -237.36196493  energy(sigma->0) =     -237.36693904


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




--------------------------------------- Iteration      1( 498)  ---------------------------------------


    POTLOK:  cpu time      1.9722: real time      1.9831
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.4311: real time     47.7773
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4538: real time      4.4839
    MIXING:  cpu time      0.2712: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     54.1343: real time     54.5238

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2064782E-02  (-0.2252138E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.328105      0.000000     -0.628460 electrons x Angstroem
 Tr[quadrupol]     -1425.748054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151931 eV
 added-field ion interaction         15.107986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16520E+00    rms(broyden)= 0.16520E+00
  rms(prec ) = 0.19909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6180
  5.3190  5.3190  5.3137  5.3137  2.1842  2.1842  3.0888  3.0888  2.7870  2.7870
  2.4563  2.4563  2.1160  2.1160  1.5496  1.5496  1.9518  0.4260  0.2783  1.4619
  1.4619  1.1277  1.1277  0.9330  0.9330  0.0006  0.0118  0.9813  0.9813  0.5937
  0.5937  0.3267  0.3267  0.2861  0.2861  0.3672  0.5253  0.5253  0.7861  0.7861
  0.6229  0.6229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.40058716
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81143.65145737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17961954
  PAW double counting   =     10802.46333963   -10827.34045811
  entropy T*S    EENTRO =        -0.00996311
  eigenvalues    EBANDS =     -1569.48005647
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37397793 eV

  energy without entropy =     -237.36401482  energy(sigma->0) =     -237.36899637


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




--------------------------------------- Iteration      1( 499)  ---------------------------------------


    POTLOK:  cpu time      1.9639: real time      1.9763
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.2717: real time     46.6154
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4893: real time      4.5195
    MIXING:  cpu time      0.2832: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     53.0140: real time     53.4018

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.9582201E-02  (-0.1595117E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4763512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335608      0.000000     -0.632010 electrons x Angstroem
 Tr[quadrupol]     -1425.538201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153653 eV
 added-field ion interaction         15.193333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17178E+00    rms(broyden)= 0.17178E+00
  rms(prec ) = 0.20675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5967
  5.0904  5.0904  5.1348  5.1348  2.3650  2.3650  2.8382  2.8382  2.9151  2.4954
  2.4954  2.3590  2.3590  2.3741  1.6385  1.6385  1.8963  0.4185  0.4185  1.6032
  1.6032  1.0772  1.0772  0.9496  0.9496  0.0006  0.0218  0.1988  0.1988  0.4748
  0.4748  0.7779  0.7779  0.9464  0.9464  0.5089  0.5089  0.7877  0.7877  0.4035
  0.6362  0.5419  0.5419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.48421259
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.01046902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17590591
  PAW double counting   =     10802.43290487   -10827.31018565
  entropy T*S    EENTRO =        -0.00995542
  eigenvalues    EBANDS =     -1571.21038420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38356013 eV

  energy without entropy =     -237.37360471  energy(sigma->0) =     -237.37858242


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




--------------------------------------- Iteration      1( 500)  ---------------------------------------


    POTLOK:  cpu time      1.9605: real time      1.9708
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     53.1724: real time     53.5683
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4558: real time      4.4835
    MIXING:  cpu time      0.2934: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     59.8881: real time     60.3239

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2568583E-02  (-0.1636467E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4761520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.338799      0.000000     -0.633520 electrons x Angstroem
 Tr[quadrupol]     -1425.807451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154388 eV
 added-field ion interaction         15.229630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17311E+00    rms(broyden)= 0.17311E+00
  rms(prec ) = 0.20830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5567
  5.0358  5.0358  4.5379  4.5379  3.5258  2.1275  2.1275  2.7989  2.7989  2.5834
  2.5834  2.3346  2.3346  1.8871  1.8871  2.0906  0.5631  0.5631  1.7267  1.7267
  1.7276  1.2331  1.2331  0.8322  0.8322  0.5133  0.5133  0.0016  0.0088  0.0881
  0.8189  0.8189  0.3085  0.3085  0.8283  0.8283  0.7872  0.7872  0.5976  0.5976
  0.3832  0.5288  0.5288  0.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51977523
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.53087251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17607911
  PAW double counting   =     10802.40343129   -10827.28057182
  entropy T*S    EENTRO =        -0.01002173
  eigenvalues    EBANDS =     -1571.72835909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38612871 eV

  energy without entropy =     -237.37610698  energy(sigma->0) =     -237.38111784


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




--------------------------------------- Iteration      1( 501)  ---------------------------------------


    POTLOK:  cpu time      1.9636: real time      1.9742
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.3742: real time     49.8686
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4946: real time      4.5207
    MIXING:  cpu time      0.2730: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time     56.1112: real time     56.6439

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2526340E-02  (-0.1779484E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4758385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.341426      0.000000     -0.634763 electrons x Angstroem
 Tr[quadrupol]     -1427.090538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154994 eV
 added-field ion interaction         15.259514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17466E+00    rms(broyden)= 0.17466E+00
  rms(prec ) = 0.21030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5645
  5.0994  5.0994  4.4277  4.4277  2.9798  2.9798  2.9234  2.9234  2.1970  2.1970
  2.4113  2.4113  0.6459  0.6865  0.6865  1.8832  1.8832  1.8944  1.5394  1.5394
  1.2907  1.2907  0.0004  0.1310  0.1310  0.8533  0.8533  0.2115  0.2115  0.2370
  0.4323  0.4323  0.6900  0.6900  0.8602  0.8602  0.7507  0.6389  0.6389  0.5394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.54905234
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.79973373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17886994
  PAW double counting   =     10802.30504250   -10827.18243229
  entropy T*S    EENTRO =        -0.01021479
  eigenvalues    EBANDS =     -1571.49364982
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38865505 eV

  energy without entropy =     -237.37844026  energy(sigma->0) =     -237.38354766


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




--------------------------------------- Iteration      1( 502)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9749
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.3245: real time     45.6455
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4731: real time      4.5028
    MIXING:  cpu time      0.2632: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time     52.0311: real time     52.3936

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1198408E-01  (-0.1272625E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4639687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.352131      0.000000     -0.639829 electrons x Angstroem
 Tr[quadrupol]     -1427.715149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157478 eV
 added-field ion interaction         15.381292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21910E+00    rms(broyden)= 0.21910E+00
  rms(prec ) = 0.26746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5698
  4.7594  4.7594  5.1033  5.1033  3.0769  3.0769  2.7698  2.7698  2.5893  2.5893
  2.5315  2.3469  0.5706  0.7791  0.7791  1.8875  1.8875  1.5587  1.5587  1.6165
  1.2719  1.2719  0.1501  0.8651  0.8651  0.0011  0.0371  0.2015  0.2015  0.4163
  0.4163  0.3010  0.6910  0.6910  0.8750  0.8750  0.4621  0.6702  0.6702  0.6575
  0.6575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.66834702
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.34592182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18803583
  PAW double counting   =     10802.05587849   -10826.93342330
  entropy T*S    EENTRO =        -0.01242577
  eigenvalues    EBANDS =     -1571.08554038
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40063913 eV

  energy without entropy =     -237.38821335  energy(sigma->0) =     -237.39442624


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




--------------------------------------- Iteration      1( 503)  ---------------------------------------


    POTLOK:  cpu time      1.9592: real time      1.9698
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     48.6408: real time     48.9943
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4988: real time      4.5264
    MIXING:  cpu time      0.2694: real time      0.2710
    --------------------------------------------
      LOOP:  cpu time     55.3740: real time     55.7673

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5272167E-02  (-0.1931253E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4684466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.351150      0.000000     -0.639365 electrons x Angstroem
 Tr[quadrupol]     -1428.208031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157250 eV
 added-field ion interaction         15.370134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20122E+00    rms(broyden)= 0.20122E+00
  rms(prec ) = 0.24473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5535
  5.0655  5.0655  4.5594  4.5594  3.1856  3.1660  2.7273  2.7273  2.2781  2.2781
  2.3679  2.3679  2.5505  2.2844  1.8042  1.8042  1.0415  1.0415  0.5675  1.6221
  1.2941  1.2941  0.8446  0.8446  0.0750  0.0750  0.0102  0.0102  0.1948  0.1948
  0.9755  0.3648  0.3648  0.6629  0.6629  0.4248  0.4248  0.6999  0.6999  0.7118
  0.6760  0.6760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.65741749
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.51262135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18784134
  PAW double counting   =     10802.08813571   -10826.96574377
  entropy T*S    EENTRO =        -0.01195748
  eigenvalues    EBANDS =     -1570.90284970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39536696 eV

  energy without entropy =     -237.38340948  energy(sigma->0) =     -237.38938822


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




--------------------------------------- Iteration      1( 504)  ---------------------------------------


    POTLOK:  cpu time      1.9596: real time      1.9708
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     46.7876: real time     47.1203
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4722: real time      4.4987
    MIXING:  cpu time      0.2850: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     53.5121: real time     53.8839

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4401735E-03  (-0.4974743E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4659991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.357117      0.000000     -0.642189 electrons x Angstroem
 Tr[quadrupol]     -1428.245760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158642 eV
 added-field ion interaction         15.438017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20943E+00    rms(broyden)= 0.20943E+00
  rms(prec ) = 0.25577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5181
  4.7806  4.7806  3.0386  3.0386  2.9920  2.9920  3.1857  3.1213  2.9805  2.9805
  2.6334  2.6334  2.5077  2.2951  1.8020  1.8020  1.7452  0.5556  0.5556  1.2871
  1.2871  1.1721  1.1721  0.1985  0.1985  0.8212  0.8212  0.0513  0.0035  0.1707
  0.1707  1.0072  0.3469  0.3469  0.6489  0.6489  0.4451  0.7556  0.7556  0.6794
  0.6794  0.5332  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.72390817
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.86474113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18349268
  PAW double counting   =     10802.07463782   -10826.95210949
  entropy T*S    EENTRO =        -0.01216600
  eigenvalues    EBANDS =     -1571.61323998
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39580714 eV

  energy without entropy =     -237.38364114  energy(sigma->0) =     -237.38972414


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




--------------------------------------- Iteration      1( 505)  ---------------------------------------


    POTLOK:  cpu time      1.9606: real time      1.9771
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.9813: real time     45.3292
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4966: real time      4.5232
    MIXING:  cpu time      0.2900: real time      0.2915
    --------------------------------------------
      LOOP:  cpu time     51.7344: real time     52.1270

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5761488E-02  (-0.7397381E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4617057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.356879      0.000000     -0.642076 electrons x Angstroem
 Tr[quadrupol]     -1428.434208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158586 eV
 added-field ion interaction         15.435306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22692E+00    rms(broyden)= 0.22692E+00
  rms(prec ) = 0.27794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5453
  5.0726  5.0726  3.6265  3.6265  2.8480  2.8480  3.2096  3.2096  3.3301  3.0932
  2.4633  2.4633  2.4791  2.3286  1.8435  1.8435  1.7133  1.3940  1.3940  0.4508
  0.3141  1.2109  1.2109  0.2475  0.2475  0.8292  0.8292  0.6342  0.6342  0.0468
  0.0030  0.0813  0.1907  0.8674  0.8262  0.8262  0.6738  0.6738  0.3941  0.6626
  0.6626  0.5308  0.5308  0.5536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.72125236
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81142.13676146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18406916
  PAW double counting   =     10802.08991012   -10826.96739012
  entropy T*S    EENTRO =        -0.01243581
  eigenvalues    EBANDS =     -1571.34462368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40156862 eV

  energy without entropy =     -237.38913281  energy(sigma->0) =     -237.39535072


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




--------------------------------------- Iteration      1( 506)  ---------------------------------------


    POTLOK:  cpu time      1.9584: real time      1.9703
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.4770: real time     44.8427
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4643: real time      4.4897
    MIXING:  cpu time      0.2765: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     51.1822: real time     51.5874

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3621010E-02  (-0.5349112E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4634144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.364277      0.000000     -0.645577 electrons x Angstroem
 Tr[quadrupol]     -1428.032239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160320 eV
 added-field ion interaction         15.519466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21488E+00    rms(broyden)= 0.21488E+00
  rms(prec ) = 0.26482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5873
  6.5567  5.0062  3.0763  3.0763  3.2506  3.2506  3.3493  2.7814  2.7814  2.5666
  2.5666  2.2899  2.2899  1.9650  1.9650  1.3547  1.3547  1.6240  0.5809  0.5809
  0.3515  0.7149  0.7149  0.0547  0.0547  0.0139  0.0373  0.1178  1.0146  1.0146
  1.0210  1.0210  0.7297  0.7297  0.4930  0.4930  0.5105  0.6903  0.6903  0.7594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.80367864
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81141.07784796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18117775
  PAW double counting   =     10802.06348513   -10826.94101144
  entropy T*S    EENTRO =        -0.01282582
  eigenvalues    EBANDS =     -1572.47901471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39794761 eV

  energy without entropy =     -237.38512180  energy(sigma->0) =     -237.39153470


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




--------------------------------------- Iteration      1( 507)  ---------------------------------------


    POTLOK:  cpu time      1.9621: real time      1.9729
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.1880: real time     46.5463
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      4.4651: real time      4.5140
    MIXING:  cpu time      0.2612: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time     52.8827: real time     53.3023

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1361088E-01  (-0.2320799E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4749906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.359602      0.000000     -0.643364 electrons x Angstroem
 Tr[quadrupol]     -1425.948840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159223 eV
 added-field ion interaction         15.466278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15726E+00    rms(broyden)= 0.15726E+00
  rms(prec ) = 0.19608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5612
  5.6403  5.6403  3.0551  3.0551  3.4138  3.4138  3.3837  2.7171  2.7171  2.6521
  2.6521  2.3283  2.3283  1.9851  1.9851  1.6243  1.2762  1.2762  0.5970  0.5970
  1.1046  1.1046  0.9550  0.9550  0.7036  0.7036  0.1689  0.0610  0.0610  0.0158
  0.0296  0.4357  0.4357  0.7290  0.7290  0.7755  0.4404  0.4920  0.4920  0.6398
  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.75158759
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.75411086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17057127
  PAW double counting   =     10801.97524917   -10826.85299812
  entropy T*S    EENTRO =        -0.01139022
  eigenvalues    EBANDS =     -1572.72765638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38433673 eV

  energy without entropy =     -237.37294652  energy(sigma->0) =     -237.37864163


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




--------------------------------------- Iteration      1( 508)  ---------------------------------------


    POTLOK:  cpu time      1.9580: real time      1.9710
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.2147: real time     45.6079
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4660: real time      4.4909
    MIXING:  cpu time      0.2736: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time     51.9182: real time     52.3508

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5944651E-02  (-0.9882887E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4731705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.365814      0.000000     -0.646304 electrons x Angstroem
 Tr[quadrupol]     -1426.459506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160681 eV
 added-field ion interaction         15.536942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16093E+00    rms(broyden)= 0.16093E+00
  rms(prec ) = 0.20293E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
  5.6446  5.6446  3.1571  3.1571  3.4782  3.4782  3.3863  2.5940  2.5940  2.6721
  2.6721  2.2900  2.2900  1.9515  1.9515  1.9581  1.3324  1.3324  0.5636  0.5636
  1.3118  1.3118  0.1736  0.1736  0.7348  0.7348  1.0085  1.0085  0.0078  0.0167
  0.0554  0.7508  0.7508  0.8500  0.3761  0.3761  0.6561  0.6561  0.6812  0.4029
  0.5024  0.5024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.82079315
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.37214601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17541886
  PAW double counting   =     10802.07081035   -10826.94885451
  entropy T*S    EENTRO =        -0.01168671
  eigenvalues    EBANDS =     -1573.18902731
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39028139 eV

  energy without entropy =     -237.37859468  energy(sigma->0) =     -237.38443803


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




--------------------------------------- Iteration      1( 509)  ---------------------------------------


    POTLOK:  cpu time      1.9672: real time      1.9781
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.7501: real time     48.1205
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      4.5039: real time      4.5322
    MIXING:  cpu time      0.2821: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     54.5099: real time     54.9211

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1690865E-02  (-0.3168188E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4742439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.364693      0.000000     -0.645773 electrons x Angstroem
 Tr[quadrupol]     -1426.306891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160418 eV
 added-field ion interaction         15.524194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15770E+00    rms(broyden)= 0.15770E+00
  rms(prec ) = 0.19791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5813
  5.5733  5.5733  3.3034  3.3034  3.5159  3.3852  3.3852  2.4849  2.4849  2.7002
  2.7002  2.4987  2.4987  2.2100  2.2100  2.0972  1.4234  1.4234  0.5441  0.5441
  0.2150  1.3244  1.3244  0.1433  0.1433  0.0080  0.0163  0.0729  0.7304  0.7304
  1.0377  1.0377  0.9363  0.9363  0.7136  0.7136  0.5364  0.5364  0.7403  0.6909
  0.5228  0.5228  0.5021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.80830879
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81140.38037670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17617532
  PAW double counting   =     10801.98505585   -10826.86295004
  entropy T*S    EENTRO =        -0.01172218
  eigenvalues    EBANDS =     -1573.16749237
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38859052 eV

  energy without entropy =     -237.37686834  energy(sigma->0) =     -237.38272943


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




--------------------------------------- Iteration      1( 510)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9748
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.6798: real time     45.0233
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4688: real time      4.4942
    MIXING:  cpu time      0.2918: real time      0.2933
    --------------------------------------------
      LOOP:  cpu time     51.4105: real time     51.7914

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1800368E-01  (-0.4902681E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4634258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.376897      0.000000     -0.651548 electrons x Angstroem
 Tr[quadrupol]     -1426.328719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163300 eV
 added-field ion interaction         15.663024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19572E+00    rms(broyden)= 0.19572E+00
  rms(prec ) = 0.25058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5810
  5.6019  5.6019  3.3763  3.3763  3.6685  3.6685  3.2955  2.6227  2.6227  2.6617
  2.6617  2.1824  2.1824  2.1641  2.0037  2.0037  0.8174  0.8174  1.3996  1.3996
  1.4828  1.4828  0.9917  0.9917  0.2066  0.2066  0.7511  0.7511  0.0031  0.0130
  0.0925  0.0925  1.0653  1.0653  0.8839  0.8839  0.5888  0.5888  0.3112  0.7238
  0.6817  0.5387  0.5387  0.5017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.94425647
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.05244708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18355291
  PAW double counting   =     10801.97403406   -10826.85154333
  entropy T*S    EENTRO =        -0.01187639
  eigenvalues    EBANDS =     -1574.65698165
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40659420 eV

  energy without entropy =     -237.39471781  energy(sigma->0) =     -237.40065601


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




--------------------------------------- Iteration      1( 511)  ---------------------------------------


    POTLOK:  cpu time      1.9668: real time      1.9774
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     50.7246: real time     51.1188
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4886: real time      4.5148
    MIXING:  cpu time      0.2732: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time     57.4591: real time     57.8916

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1164812E-03  (-0.8157566E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4634165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.376917      0.000000     -0.651558 electrons x Angstroem
 Tr[quadrupol]     -1426.330932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163304 eV
 added-field ion interaction         15.663247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19589E+00    rms(broyden)= 0.19589E+00
  rms(prec ) = 0.25078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  5.5782  5.5782  3.7393  3.7393  3.7178  3.7178  2.8094  2.8094  2.3268  2.3268
  2.4551  2.1007  2.1007  1.7682  1.7682  1.3161  1.3161  0.6398  0.6398  0.9140
  0.9140  1.1457  1.0487  1.0487  0.3350  0.3350  0.9750  0.6762  0.6762  0.7149
  0.7068  0.6089  0.6089  0.4496  0.4496  0.1071  0.0338  0.0115  0.0001  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.94447570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81139.05297407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18356999
  PAW double counting   =     10801.97372465   -10826.85123360
  entropy T*S    EENTRO =        -0.01187791
  eigenvalues    EBANDS =     -1574.65680624
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40671068 eV

  energy without entropy =     -237.39483277  energy(sigma->0) =     -237.40077173


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




--------------------------------------- Iteration      1( 512)  ---------------------------------------


    POTLOK:  cpu time      1.9748: real time      1.9859
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2020: real time     45.5701
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4684: real time      4.4945
    MIXING:  cpu time      0.2648: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time     51.9160: real time     52.3229

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7331453E-02  (-0.8907170E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4625991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377936      0.000000     -0.652040 electrons x Angstroem
 Tr[quadrupol]     -1425.550794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163546 eV
 added-field ion interaction         15.674840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19728E+00    rms(broyden)= 0.19728E+00
  rms(prec ) = 0.25359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5127
  5.1469  5.1469  3.6857  3.6857  3.5387  3.5387  2.5302  2.5302  2.8133  2.8133
  2.5029  2.0527  2.0527  1.8183  1.8183  0.5145  0.5145  1.3502  1.3502  0.7022
  0.7022  0.9177  0.9177  1.2818  0.1301  0.0097  0.0097  0.0031  0.0031  0.6138
  0.6138  0.3066  0.5914  0.5914  0.4452  0.4452  0.8986  0.8986  0.7216  0.9061
  0.9061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95582637
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.87183336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18356045
  PAW double counting   =     10801.78862368   -10826.66581235
  entropy T*S    EENTRO =        -0.01203456
  eigenvalues    EBANDS =     -1574.85678316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41404213 eV

  energy without entropy =     -237.40200757  energy(sigma->0) =     -237.40802485


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




--------------------------------------- Iteration      1( 513)  ---------------------------------------


    POTLOK:  cpu time      1.9669: real time      1.9794
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     46.7686: real time     47.1439
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4880: real time      4.5192
    MIXING:  cpu time      0.2695: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time     53.4987: real time     53.9196

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1365731E-02  (-0.9442965E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4620217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.383219      0.000000     -0.654540 electrons x Angstroem
 Tr[quadrupol]     -1425.850531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164803 eV
 added-field ion interaction         15.734936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19908E+00    rms(broyden)= 0.19908E+00
  rms(prec ) = 0.25598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
  5.1040  5.1040  3.2349  3.2349  3.6015  2.9934  2.9934  2.9950  2.3456  2.3456
  2.6373  1.0762  1.0762  2.0511  2.0511  1.8012  1.8012  1.3452  1.3452  0.3420
  0.9355  0.9355  1.2482  0.1450  0.6114  0.6114  1.0968  0.6105  0.6105  0.8783
  0.8783  0.8129  0.6089  0.6089  0.7241  0.3902  0.3902  0.5405  0.0499  0.0030
  0.0030  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.01466608
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.13571751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18659278
  PAW double counting   =     10801.68538314   -10826.56228684
  entropy T*S    EENTRO =        -0.01222801
  eigenvalues    EBANDS =     -1575.65622831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41540787 eV

  energy without entropy =     -237.40317985  energy(sigma->0) =     -237.40929386


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




--------------------------------------- Iteration      1( 514)  ---------------------------------------


    POTLOK:  cpu time      1.9627: real time      1.9749
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.6485: real time     41.9708
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4596: real time      4.4909
    MIXING:  cpu time      0.2829: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     48.3596: real time     48.7273

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5861930E-03  (-0.1656359E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4618022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.385012      0.000000     -0.655388 electrons x Angstroem
 Tr[quadrupol]     -1426.337895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165230 eV
 added-field ion interaction         15.755332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19952E+00    rms(broyden)= 0.19952E+00
  rms(prec ) = 0.25682E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4552
  5.1584  5.1584  3.0749  3.0749  3.6418  3.0468  3.0468  2.3387  2.3387  2.7009
  2.7009  2.0483  2.0483  1.0413  1.0413  1.7771  1.7771  0.7089  0.7089  1.3743
  1.3743  1.2474  0.7202  0.7202  0.8464  0.8464  0.1413  1.0500  0.8728  0.8728
  0.5954  0.5954  0.7880  0.6873  0.6531  0.4847  0.4847  0.3638  0.3638  0.0489
  0.0081  0.0000  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.03463459
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.13048419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18715185
  PAW double counting   =     10801.59068271   -10826.46747928
  entropy T*S    EENTRO =        -0.01232354
  eigenvalues    EBANDS =     -1575.68258700
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41599406 eV

  energy without entropy =     -237.40367051  energy(sigma->0) =     -237.40983229


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




--------------------------------------- Iteration      1( 515)  ---------------------------------------


    POTLOK:  cpu time      1.9730: real time      1.9838
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.8800: real time     46.2268
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4841: real time      4.5103
    MIXING:  cpu time      0.2905: real time      0.2919
    --------------------------------------------
      LOOP:  cpu time     52.6339: real time     53.0190

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1058223E-01  (-0.5051426E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4537960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.386329      0.000000     -0.656012 electrons x Angstroem
 Tr[quadrupol]     -1425.822364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165545 eV
 added-field ion interaction         15.770318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23066E+00    rms(broyden)= 0.23066E+00
  rms(prec ) = 0.29790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4702
  4.9818  4.9818  3.7807  3.7807  3.2442  3.2442  1.2913  3.1559  2.2794  2.2794
  2.7609  2.3709  2.3709  2.3881  0.9871  0.9871  1.9146  1.9146  0.9814  0.9814
  0.2851  1.3098  1.3098  1.2663  0.5106  0.5106  0.0176  0.0105  0.0026  0.0047
  0.1258  0.7096  0.7096  0.4910  0.4910  0.4440  0.4440  0.4359  0.8924  0.8924
  0.8899  0.7593  0.7593  0.7393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.04930603
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81138.25069008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18932771
  PAW double counting   =     10801.58764302   -10826.46456360
  entropy T*S    EENTRO =        -0.01415099
  eigenvalues    EBANDS =     -1575.58785918
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42657629 eV

  energy without entropy =     -237.41242530  energy(sigma->0) =     -237.41950079


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




--------------------------------------- Iteration      1( 516)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9747
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.7811: real time     44.1320
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4626: real time      4.4939
    MIXING:  cpu time      0.2740: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     50.4880: real time     50.8824

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8598331E-02  (-0.1386091E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4612157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390111      0.000000     -0.657801 electrons x Angstroem
 Tr[quadrupol]     -1426.384476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166449 eV
 added-field ion interaction         15.813338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19905E+00    rms(broyden)= 0.19905E+00
  rms(prec ) = 0.25773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4695
  4.9154  4.9154  3.5748  3.5748  1.5913  2.9306  2.9306  3.1987  2.9261  2.3792
  2.3792  2.3432  2.0580  2.0580  0.9220  0.9220  1.6162  0.5208  0.5208  1.1928
  1.1928  0.7381  0.7381  0.1710  1.1025  1.1025  0.6037  0.6037  0.8307  0.8307
  0.8709  0.6075  0.6075  0.3645  0.3645  0.5296  0.0337  0.0102  0.0028  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09142142
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.53585324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19182023
  PAW double counting   =     10801.51373006   -10826.39046031
  entropy T*S    EENTRO =        -0.01264016
  eigenvalues    EBANDS =     -1576.34040676
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41797795 eV

  energy without entropy =     -237.40533780  energy(sigma->0) =     -237.41165788


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




--------------------------------------- Iteration      1( 517)  ---------------------------------------


    POTLOK:  cpu time      1.9640: real time      1.9774
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     45.8859: real time     46.2410
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4901: real time      4.5170
    MIXING:  cpu time      0.2635: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time     52.6092: real time     53.0059

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5608238E-02  (-0.3105983E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4640413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396397      0.000000     -0.660776 electrons x Angstroem
 Tr[quadrupol]     -1425.587089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167958 eV
 added-field ion interaction         15.884843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18728E+00    rms(broyden)= 0.18728E+00
  rms(prec ) = 0.24243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4328
  3.5243  3.5243  4.1283  4.1283  1.5308  1.5308  2.8768  2.8768  3.2562  2.8899
  2.8899  2.9716  2.2801  2.0483  2.0483  0.8453  0.8453  1.4837  1.1407  1.1407
  0.7013  0.7013  0.2055  0.8685  0.8685  1.0115  1.0115  0.9036  0.9036  0.8213
  0.5689  0.5689  0.5156  0.5156  0.3528  0.0936  0.0936  0.0373  0.0373  0.0037
  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16141778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.08920868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19165403
  PAW double counting   =     10801.48194892   -10826.35878673
  entropy T*S    EENTRO =        -0.01178226
  eigenvalues    EBANDS =     -1577.85202357
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41236972 eV

  energy without entropy =     -237.40058746  energy(sigma->0) =     -237.40647859


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




--------------------------------------- Iteration      1( 518)  ---------------------------------------


    POTLOK:  cpu time      1.9620: real time      1.9743
    SETDIJ:  cpu time      0.1524: real time      0.1792
     EDDAV:  cpu time     43.1821: real time     43.5477
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4541: real time      4.4825
    MIXING:  cpu time      0.2729: real time      0.2747
    --------------------------------------------
      LOOP:  cpu time     50.0241: real time     50.4589

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2650196E-02  (-0.2554255E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4645607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397696      0.000000     -0.661390 electrons x Angstroem
 Tr[quadrupol]     -1425.431884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168270 eV
 added-field ion interaction         15.899617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18524E+00    rms(broyden)= 0.18524E+00
  rms(prec ) = 0.23976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4399
  3.5956  3.5956  4.2513  4.2513  1.5964  1.5964  3.2408  3.1930  2.8365  2.8365
  2.8157  2.8157  2.2822  2.1072  2.1072  1.0269  1.0269  1.5161  0.3548  1.1185
  1.1185  0.7514  0.7514  1.0522  1.0522  1.0790  0.1816  0.9121  0.6833  0.6833
  0.6250  0.6250  0.4058  0.4058  0.6072  0.6072  0.5529  0.1706  0.0397  0.0035
  0.0035  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17587940
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.83603643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19043574
  PAW double counting   =     10801.44524323   -10826.32208922
  entropy T*S    EENTRO =        -0.01164664
  eigenvalues    EBANDS =     -1578.11591641
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40971952 eV

  energy without entropy =     -237.39807288  energy(sigma->0) =     -237.40389620


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




--------------------------------------- Iteration      1( 519)  ---------------------------------------


    POTLOK:  cpu time      1.9634: real time      1.9755
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7856: real time     41.0820
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4908: real time      4.5172
    MIXING:  cpu time      0.2810: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time     47.5264: real time     47.8629

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2719443E-02  (-0.1107985E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4636760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397737      0.000000     -0.661410 electrons x Angstroem
 Tr[quadrupol]     -1425.227651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168280 eV
 added-field ion interaction         15.900094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18948E+00    rms(broyden)= 0.18948E+00
  rms(prec ) = 0.24482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4347
  4.0816  4.0816  4.2888  4.2888  2.1603  3.2427  3.1547  2.8197  2.8197  2.5650
  2.5650  1.2550  2.2703  2.1577  2.1577  1.1363  1.1363  1.3712  1.1238  1.1238
  0.7223  0.7223  1.0896  1.0048  1.0048  0.1987  0.1978  0.1978  0.9119  0.7420
  0.7420  0.5058  0.5058  0.6542  0.6542  0.6818  0.5450  0.5450  0.1260  0.1260
  0.0057  0.0057  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17634588
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.94940897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18976034
  PAW double counting   =     10801.42675126   -10826.30359053
  entropy T*S    EENTRO =        -0.01185814
  eigenvalues    EBANDS =     -1578.00484960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41243896 eV

  energy without entropy =     -237.40058082  energy(sigma->0) =     -237.40650989


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




--------------------------------------- Iteration      1( 520)  ---------------------------------------


    POTLOK:  cpu time      1.9640: real time      1.9786
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     38.0503: real time     38.3284
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4668: real time      4.4918
    MIXING:  cpu time      0.2960: real time      0.2976
    --------------------------------------------
      LOOP:  cpu time     44.7831: real time     45.1024

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.8239648E-02  (-0.8949692E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4596396 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396295      0.000000     -0.660728 electrons x Angstroem
 Tr[quadrupol]     -1425.176953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167933 eV
 added-field ion interaction         15.883690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20598E+00    rms(broyden)= 0.20598E+00
  rms(prec ) = 0.26610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  3.9418  3.9418  4.2861  4.2861  2.2082  3.3834  1.3677  3.1419  2.8272  2.8272
  2.4209  2.4209  2.1820  2.1820  2.1599  1.3281  1.3281  0.6353  0.7794  0.7794
  1.2793  1.1355  1.1355  1.1904  0.9832  0.9494  0.9494  0.8534  0.8534  0.1610
  0.1610  0.5270  0.5270  0.5922  0.5922  0.7212  0.3688  0.3688  0.5197  0.5197
  0.0520  0.0156  0.0018  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16028916
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.16937995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18731720
  PAW double counting   =     10801.43057775   -10826.30746342
  entropy T*S    EENTRO =        -0.01311905
  eigenvalues    EBANDS =     -1577.77331110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42067861 eV

  energy without entropy =     -237.40755956  energy(sigma->0) =     -237.41411908


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




--------------------------------------- Iteration      1( 521)  ---------------------------------------


    POTLOK:  cpu time      1.9742: real time      1.9854
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.4249: real time     40.7479
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4896: real time      4.5195
    MIXING:  cpu time      0.2732: real time      0.2747
    --------------------------------------------
      LOOP:  cpu time     47.1679: real time     47.5334

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4140478E-03  (-0.3467212E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4593016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397757      0.000000     -0.661419 electrons x Angstroem
 Tr[quadrupol]     -1425.210892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168285 eV
 added-field ion interaction         15.900314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20699E+00    rms(broyden)= 0.20699E+00
  rms(prec ) = 0.26761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3757
  4.7114  4.7114  2.1722  2.5864  2.5864  3.2163  2.8663  2.8663  1.3674  2.6958
  2.5643  2.5643  0.5930  0.5930  1.1791  1.1791  1.5917  1.5917  0.8449  0.8449
  0.2965  1.2033  1.2033  1.0760  1.0760  0.7383  0.7383  0.8097  0.6851  0.6851
  0.6930  0.6930  0.5638  0.5073  0.5073  0.1705  0.0232  0.0232  0.0073  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17656201
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.10825784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18912326
  PAW double counting   =     10801.39760474   -10826.27447270
  entropy T*S    EENTRO =        -0.01319536
  eigenvalues    EBANDS =     -1577.85286758
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42109266 eV

  energy without entropy =     -237.40789730  energy(sigma->0) =     -237.41449498


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




--------------------------------------- Iteration      1( 522)  ---------------------------------------


    POTLOK:  cpu time      1.9625: real time      1.9746
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     39.2429: real time     39.5497
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4682: real time      4.4944
    MIXING:  cpu time      0.2662: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time     45.9457: real time     46.2924

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.5902907E-02  (-0.1875109E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4621995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398857      0.000000     -0.661940 electrons x Angstroem
 Tr[quadrupol]     -1425.417589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168550 eV
 added-field ion interaction         15.912824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19712E+00    rms(broyden)= 0.19712E+00
  rms(prec ) = 0.25350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3389
  4.8609  4.8609  2.4516  2.4140  2.4140  3.1924  3.1607  2.4793  2.4793  2.6490
  2.3764  1.1676  1.1118  1.1118  1.1371  1.1371  1.4727  1.3643  1.3643  1.2513
  1.2513  0.4867  1.0787  0.4383  0.4383  0.6383  0.6383  0.8222  0.6577  0.6577
  0.6919  0.6919  0.5112  0.5112  0.4439  0.1079  0.1079  0.2359  0.0165  0.0074
  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18880695
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.73115748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18887329
  PAW double counting   =     10801.55880956   -10826.43564412
  entropy T*S    EENTRO =        -0.01225046
  eigenvalues    EBANDS =     -1578.23703829
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41518975 eV

  energy without entropy =     -237.40293929  energy(sigma->0) =     -237.40906452


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




--------------------------------------- Iteration      1( 523)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9762
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.4919: real time     40.7975
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4943: real time      4.5205
    MIXING:  cpu time      0.2692: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     47.2270: real time     47.5709

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6831674E-03  (-0.7504482E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4619860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399299      0.000000     -0.662149 electrons x Angstroem
 Tr[quadrupol]     -1425.483319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168657 eV
 added-field ion interaction         15.917857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19800E+00    rms(broyden)= 0.19800E+00
  rms(prec ) = 0.25464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3638
  4.9444  4.9444  2.3608  2.7846  2.7846  1.9545  1.9545  3.1753  2.9715  2.9715
  2.3269  2.3269  2.3793  1.1922  1.1922  0.5713  0.5713  1.4105  1.4105  1.1946
  1.1946  1.1557  1.1557  0.6864  0.6864  0.8940  0.7095  0.7095  0.5994  0.5994
  0.6493  0.6493  0.4576  0.4576  0.4686  0.4686  0.1695  0.0534  0.0394  0.0394
  0.0001  0.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.19373311
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.75115730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18886979
  PAW double counting   =     10801.56433852   -10826.44117496
  entropy T*S    EENTRO =        -0.01233138
  eigenvalues    EBANDS =     -1578.22256150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41587292 eV

  energy without entropy =     -237.40354154  energy(sigma->0) =     -237.40970723


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




--------------------------------------- Iteration      1( 524)  ---------------------------------------


    POTLOK:  cpu time      1.9668: real time      1.9773
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.9729: real time     44.3724
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4693: real time      4.4954
    MIXING:  cpu time      0.2828: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     50.6980: real time     51.1357

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9129021E-02  (-0.1450445E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4550940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397280      0.000000     -0.661194 electrons x Angstroem
 Tr[quadrupol]     -1425.530328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168170 eV
 added-field ion interaction         15.894888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22648E+00    rms(broyden)= 0.22648E+00
  rms(prec ) = 0.29110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3588
  4.9186  4.9186  2.3658  1.9006  1.9006  2.7117  2.7117  3.1617  2.8546  2.8546
  2.3034  2.3034  1.1019  2.3098  0.5995  1.1632  1.1632  0.3963  0.3963  1.4276
  1.4276  1.2174  1.2174  0.7236  0.7236  1.1298  1.1298  0.8603  0.8603  0.2895
  0.2895  0.8592  0.5117  0.5117  0.6500  0.6500  0.7228  0.6621  0.4740  0.0356
  0.0202  0.0003  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17125023
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.30270139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18691946
  PAW double counting   =     10801.66279571   -10826.53971115
  entropy T*S    EENTRO =        -0.01415473
  eigenvalues    EBANDS =     -1577.65381087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42500194 eV

  energy without entropy =     -237.41084721  energy(sigma->0) =     -237.41792457


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




--------------------------------------- Iteration      1( 525)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9779
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.9923: real time     45.3265
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4806: real time      4.5114
    MIXING:  cpu time      0.2899: real time      0.2916
    --------------------------------------------
      LOOP:  cpu time     51.7345: real time     52.1134

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2448275E-03  (-0.4816743E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4549495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397672      0.000000     -0.661379 electrons x Angstroem
 Tr[quadrupol]     -1425.495547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168265 eV
 added-field ion interaction         15.899347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22698E+00    rms(broyden)= 0.22698E+00
  rms(prec ) = 0.29185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3417
  4.8933  4.8933  2.3335  2.2108  2.2108  2.6920  2.6920  2.9955  2.8860  2.8860
  2.3828  2.3828  2.3135  1.7186  1.1753  1.1753  0.6146  0.6146  0.5895  0.5895
  1.2788  1.2788  1.1958  1.1958  0.7733  0.7733  0.8262  0.8262  0.8731  0.8731
  0.3365  0.3365  0.7755  0.5075  0.5075  0.6378  0.6378  0.6122  0.4691  0.0167
  0.0141  0.0141  0.0121  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17561520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.25824121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18689066
  PAW double counting   =     10801.65068565   -10826.52759328
  entropy T*S    EENTRO =        -0.01419009
  eigenvalues    EBANDS =     -1577.70282451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42524677 eV

  energy without entropy =     -237.41105668  energy(sigma->0) =     -237.41815172


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




--------------------------------------- Iteration      1( 526)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9782
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.9847: real time     45.3560
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4657: real time      4.4914
    MIXING:  cpu time      0.2736: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     51.6950: real time     52.1066

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2335862E-01  (-0.1638915E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4360885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400571      0.000000     -0.662751 electrons x Angstroem
 Tr[quadrupol]     -1425.928488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168963 eV
 added-field ion interaction         15.932327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30456E+00    rms(broyden)= 0.30456E+00
  rms(prec ) = 0.39139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3282
  5.1937  5.1937  2.7833  2.7833  2.0682  2.4174  2.4174  2.6318  2.4744  2.2749
  2.2749  1.8168  1.8168  1.2301  1.2301  1.6714  0.6202  0.6202  0.5913  0.5913
  1.0496  1.0496  0.2525  0.2525  0.7845  0.7845  0.7978  0.7978  0.8564  0.7187
  0.7187  0.6357  0.6357  0.4152  0.4152  0.2126  0.0174  0.0174  0.0010  0.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20789636
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.69550847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18614859
  PAW double counting   =     10801.73635930   -10826.61318011
  entropy T*S    EENTRO =        -0.01527304
  eigenvalues    EBANDS =     -1577.31945881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44860539 eV

  energy without entropy =     -237.43333234  energy(sigma->0) =     -237.44096886


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




--------------------------------------- Iteration      1( 527)  ---------------------------------------


    POTLOK:  cpu time      1.9690: real time      1.9808
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.6223: real time     45.9631
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5039: real time      4.5314
    MIXING:  cpu time      0.2622: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time     52.3643: real time     52.7457

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.3139466E-02  (-0.6155732E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4377927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398395      0.000000     -0.661721 electrons x Angstroem
 Tr[quadrupol]     -1426.628531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168439 eV
 added-field ion interaction         15.907578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29613E+00    rms(broyden)= 0.29613E+00
  rms(prec ) = 0.38159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2834
  5.1278  5.1278  2.3631  2.0763  2.0763  2.3322  2.3322  1.7329  2.6772  2.4176
  2.1979  2.1979  1.9359  1.9359  1.6336  0.8869  0.8869  0.5973  0.9834  0.9834
  0.9440  0.9440  0.7292  0.7292  0.5680  0.5680  0.3551  0.3551  0.8699  0.8699
  0.6588  0.6588  0.4860  0.4860  0.3603  0.3603  0.0651  0.0491  0.0491  0.0005
  0.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18367209
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.29085855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18854432
  PAW double counting   =     10801.89249873   -10826.76962309
  entropy T*S    EENTRO =        -0.01517585
  eigenvalues    EBANDS =     -1576.69893438
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44546592 eV

  energy without entropy =     -237.43029007  energy(sigma->0) =     -237.43787800


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




--------------------------------------- Iteration      1( 528)  ---------------------------------------


    POTLOK:  cpu time      1.9675: real time      1.9780
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.2312: real time     40.5241
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4642: real time      4.4940
    MIXING:  cpu time      0.2720: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     46.9409: real time     47.2756

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2583114E-02  (-0.5101254E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4361121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395744      0.000000     -0.660467 electrons x Angstroem
 Tr[quadrupol]     -1426.516544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167801 eV
 added-field ion interaction         15.877414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30458E+00    rms(broyden)= 0.30458E+00
  rms(prec ) = 0.39163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2827
  4.9293  4.9293  2.7480  2.7480  2.1817  2.3415  2.3415  2.6349  1.5113  2.4018
  2.2140  2.2140  1.9698  1.9698  1.6319  0.6264  0.6264  0.9979  0.9979  0.9742
  0.9742  0.6303  0.6303  0.9743  0.9743  0.9190  0.9190  0.5963  0.5963  0.6392
  0.6392  0.1637  0.1637  0.0605  0.0162  0.0162  0.0019  0.3377  0.3377  0.4746
  0.4746  0.3442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15414570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.79461474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18847765
  PAW double counting   =     10802.08729415   -10826.96473311
  entropy T*S    EENTRO =        -0.01518773
  eigenvalues    EBANDS =     -1576.16784174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44804903 eV

  energy without entropy =     -237.43286130  energy(sigma->0) =     -237.44045517


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




--------------------------------------- Iteration      1( 529)  ---------------------------------------


    POTLOK:  cpu time      1.9720: real time      1.9841
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.3178: real time     39.6254
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.5058: real time      4.5334
    MIXING:  cpu time      0.2774: real time      0.2794
    --------------------------------------------
      LOOP:  cpu time     46.0798: real time     46.4291

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.6807723E-03  (-0.1900353E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4358713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396013      0.000000     -0.660594 electrons x Angstroem
 Tr[quadrupol]     -1426.526751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167866 eV
 added-field ion interaction         15.880480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30545E+00    rms(broyden)= 0.30545E+00
  rms(prec ) = 0.39278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3040
  6.2259  2.9485  2.9485  3.8821  2.0450  2.4816  2.4816  1.6989  2.5249  2.5249
  2.4726  1.8729  1.8729  1.2053  1.2053  1.8869  1.8032  0.5475  0.5475  0.6498
  0.6498  0.9645  0.9645  0.7795  0.7795  0.9228  0.9228  0.9424  0.9424  0.2651
  0.2651  0.6621  0.6621  0.5006  0.5006  0.5818  0.4008  0.4008  0.0479  0.0479
  0.0229  0.0019  0.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15714670
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.76101127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18831291
  PAW double counting   =     10802.06694777   -10826.94434189
  entropy T*S    EENTRO =        -0.01515424
  eigenvalues    EBANDS =     -1576.20504058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44872981 eV

  energy without entropy =     -237.43357556  energy(sigma->0) =     -237.44115268


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




--------------------------------------- Iteration      1( 530)  ---------------------------------------


    POTLOK:  cpu time      1.9659: real time      1.9787
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.4807: real time     36.7874
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4607: real time      4.4865
    MIXING:  cpu time      0.2925: real time      0.2940
    --------------------------------------------
      LOOP:  cpu time     43.2057: real time     43.5525

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1345152E-02  (-0.1723584E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4364314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395390      0.000000     -0.660299 electrons x Angstroem
 Tr[quadrupol]     -1426.420469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167716 eV
 added-field ion interaction         15.873386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30320E+00    rms(broyden)= 0.30320E+00
  rms(prec ) = 0.38989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3431
  6.2062  3.1429  3.1429  3.8910  2.4842  2.8198  2.8198  1.7426  2.5772  2.5772
  2.5724  1.8992  1.8992  1.8986  1.8986  1.3796  1.3796  0.5376  0.3613  0.3613
  0.6531  0.6531  1.0127  1.0127  0.9782  0.9782  0.8209  0.8209  0.9881  0.3874
  0.3874  0.8345  0.6638  0.6638  0.5474  0.5474  0.3731  0.3731  0.1159  0.0550
  0.0550  0.0005  0.0067  0.5775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15020324
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.76502558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18841260
  PAW double counting   =     10802.04564875   -10826.92305041
  entropy T*S    EENTRO =        -0.01520197
  eigenvalues    EBANDS =     -1576.19278208
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44738465 eV

  energy without entropy =     -237.43218268  energy(sigma->0) =     -237.43978367


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




--------------------------------------- Iteration      1( 531)  ---------------------------------------


    POTLOK:  cpu time      1.9696: real time      1.9813
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7773: real time     41.0866
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4965: real time      4.5238
    MIXING:  cpu time      0.2715: real time      0.2729
    --------------------------------------------
      LOOP:  cpu time     47.5208: real time     47.8704

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2764347E-02  (-0.8040936E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4360638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398550      0.000000     -0.661795 electrons x Angstroem
 Tr[quadrupol]     -1425.685466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168476 eV
 added-field ion interaction         15.909342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30231E+00    rms(broyden)= 0.30231E+00
  rms(prec ) = 0.39000E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  7.4458  3.5522  3.5522  2.3908  2.7876  2.7876  1.5245  1.5513  1.5513  2.1729
  1.7565  1.7565  1.8655  1.7620  1.7620  1.3008  1.3008  0.4464  1.0437  1.0437
  0.2772  0.2772  0.5020  0.5020  0.8334  0.8334  0.7484  0.7484  0.7587  0.6430
  0.6430  0.5587  0.3494  0.3494  0.3678  0.1748  0.0115  0.0034  0.0225  0.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18539797
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.19499276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18858147
  PAW double counting   =     10801.85605610   -10826.73329684
  entropy T*S    EENTRO =        -0.01488251
  eigenvalues    EBANDS =     -1576.80142323
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45014900 eV

  energy without entropy =     -237.43526649  energy(sigma->0) =     -237.44270774


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




--------------------------------------- Iteration      1( 532)  ---------------------------------------


    POTLOK:  cpu time      1.9658: real time      1.9763
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     43.4463: real time     43.8051
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4685: real time      4.4934
    MIXING:  cpu time      0.2628: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time     50.1494: real time     50.5458

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.7367537E-02  (-0.1923146E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4387928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402654      0.000000     -0.663737 electrons x Angstroem
 Tr[quadrupol]     -1427.013456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169467 eV
 added-field ion interaction         15.956026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29233E+00    rms(broyden)= 0.29233E+00
  rms(prec ) = 0.37640E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2546
  7.3167  2.9733  2.9733  2.0355  1.7044  1.6025  1.6025  2.4882  2.1229  2.1229
  2.0582  2.0582  1.5851  1.5851  1.8599  1.6061  1.6061  0.5814  0.3849  0.3596
  1.0010  1.0010  1.0076  0.9140  0.9140  0.7273  0.7273  0.4300  0.4300  0.6586
  0.5985  0.5985  0.4619  0.4619  0.3511  0.3511  0.0090  0.0031  0.0797  0.0628
  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23109252
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.01045577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19260363
  PAW double counting   =     10801.89874784   -10826.77602341
  entropy T*S    EENTRO =        -0.01530636
  eigenvalues    EBANDS =     -1577.02785071
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44278146 eV

  energy without entropy =     -237.42747510  energy(sigma->0) =     -237.43512828


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




--------------------------------------- Iteration      1( 533)  ---------------------------------------


    POTLOK:  cpu time      1.9675: real time      1.9801
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7831: real time     41.0822
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4892: real time      4.5159
    MIXING:  cpu time      0.2701: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     47.5158: real time     47.8556

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.3491964E-02  (-0.5651058E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4370268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400801      0.000000     -0.662860 electrons x Angstroem
 Tr[quadrupol]     -1426.492057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169019 eV
 added-field ion interaction         15.934946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29894E+00    rms(broyden)= 0.29894E+00
  rms(prec ) = 0.38524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2597
  7.3115  2.9861  2.9861  2.0343  1.6914  1.5926  1.5926  1.1499  2.5175  2.1500
  2.1500  2.1211  2.1211  1.6012  1.6012  1.8555  1.6607  1.6607  0.3637  0.3637
  1.0467  1.0467  0.8892  0.8892  0.9913  0.4864  0.4864  0.7879  0.7879  0.1833
  0.3748  0.3748  0.0126  0.0028  0.0218  0.0503  0.1264  0.6931  0.4809  0.4809
  0.5910  0.5910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21045950
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.33861320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19145863
  PAW double counting   =     10801.83147882   -10826.70872318
  entropy T*S    EENTRO =        -0.01510275
  eigenvalues    EBANDS =     -1576.68164206
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44627343 eV

  energy without entropy =     -237.43117068  energy(sigma->0) =     -237.43872205


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




--------------------------------------- Iteration      1( 534)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9763
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     39.0453: real time     39.3284
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4717: real time      4.4978
    MIXING:  cpu time      0.2827: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     45.7714: real time     46.0926

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1602200E-04  (-0.1290114E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4370173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400813      0.000000     -0.662866 electrons x Angstroem
 Tr[quadrupol]     -1426.488168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169022 eV
 added-field ion interaction         15.935081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29897E+00    rms(broyden)= 0.29897E+00
  rms(prec ) = 0.38528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2257
  7.0960  2.8704  2.8704  1.9589  1.8869  1.5858  1.5858  2.6253  1.1308  2.1005
  2.1005  2.1428  2.1428  1.9928  1.5368  1.5368  1.6792  1.6792  1.0569  1.0569
  0.3453  0.3453  0.8981  0.8981  0.9911  0.4830  0.4830  0.7860  0.7860  0.3794
  0.3794  0.6994  0.5896  0.5896  0.4865  0.4865  0.1822  0.1325  0.0428  0.0493
  0.0219  0.0128  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21059222
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.33847063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19145797
  PAW double counting   =     10801.83097089   -10826.70821609
  entropy T*S    EENTRO =        -0.01510265
  eigenvalues    EBANDS =     -1576.68193196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44628945 eV

  energy without entropy =     -237.43118680  energy(sigma->0) =     -237.43873813


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




--------------------------------------- Iteration      1( 535)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9757
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.4928: real time     40.7853
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5051: real time      4.5329
    MIXING:  cpu time      0.2906: real time      0.2920
    --------------------------------------------
      LOOP:  cpu time     47.2596: real time     47.5920

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3876407E-02  (-0.4977043E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4355847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401546      0.000000     -0.663212 electrons x Angstroem
 Tr[quadrupol]     -1426.568839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169199 eV
 added-field ion interaction         15.943414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30486E+00    rms(broyden)= 0.30486E+00
  rms(prec ) = 0.39279E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2089
  6.9110  2.9952  2.9952  1.9250  1.9250  2.6520  2.1868  2.1868  1.5549  1.5549
  2.1472  2.1472  1.0817  1.9944  1.6775  1.6775  1.4477  1.4477  1.1274  1.0427
  1.0427  0.8924  0.8924  0.3599  0.3599  0.7558  0.7558  0.4497  0.4497  0.1933
  0.4475  0.4475  0.1776  0.1776  0.0175  0.0020  0.0128  0.0425  0.1921  0.6775
  0.5020  0.5020  0.5930  0.5703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21874791
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.40318325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19175781
  PAW double counting   =     10801.84127814   -10826.71856237
  entropy T*S    EENTRO =        -0.01494799
  eigenvalues    EBANDS =     -1576.62966692
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45016586 eV

  energy without entropy =     -237.43521787  energy(sigma->0) =     -237.44269186


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




--------------------------------------- Iteration      1( 536)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9763
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     36.0438: real time     36.3385
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4659: real time      4.5017
    MIXING:  cpu time      0.2740: real time      0.2753
    --------------------------------------------
      LOOP:  cpu time     42.7545: real time     43.0977

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3344481E-02  (-0.2443917E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4368070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401099      0.000000     -0.663001 electrons x Angstroem
 Tr[quadrupol]     -1426.396946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169091 eV
 added-field ion interaction         15.938334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29951E+00    rms(broyden)= 0.29951E+00
  rms(prec ) = 0.38612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1216
  3.4584  3.1248  3.1248  2.2636  2.8140  1.8086  2.2630  2.2630  2.0092  2.0092
  0.8127  1.4957  1.4957  1.3004  1.3004  1.1880  1.1880  1.3729  0.5361  0.9098
  0.9098  0.8070  0.8070  0.2508  0.7562  0.5798  0.5798  0.6730  0.2996  0.2996
  0.3457  0.3457  0.4968  0.4603  0.2371  0.1313  0.1313  0.0045  0.0045  0.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21377561
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.29157232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19138111
  PAW double counting   =     10801.83630545   -10826.71355966
  entropy T*S    EENTRO =        -0.01507164
  eigenvalues    EBANDS =     -1576.73249072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44682138 eV

  energy without entropy =     -237.43174973  energy(sigma->0) =     -237.43928555


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




--------------------------------------- Iteration      1( 537)  ---------------------------------------


    POTLOK:  cpu time      1.9615: real time      1.9721
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.9410: real time     45.3061
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4834: real time      4.5259
    MIXING:  cpu time      0.2588: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time     51.6506: real time     52.0705

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2234182E-01  (-0.2760288E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4523243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401626      0.000000     -0.663250 electrons x Angstroem
 Tr[quadrupol]     -1426.560031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169218 eV
 added-field ion interaction         15.944333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23739E+00    rms(broyden)= 0.23739E+00
  rms(prec ) = 0.30492E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1232
  3.4690  3.1521  3.1521  2.3851  2.8519  2.2298  2.2298  1.6654  2.0403  2.0403
  1.3731  1.3731  1.2558  1.2558  1.5783  1.4929  1.4929  1.0044  1.1256  0.9203
  0.9203  0.3214  0.3214  0.4127  0.4127  0.5773  0.5773  0.7253  0.6779  0.6779
  0.1838  0.1838  0.0047  0.0047  0.0082  0.1517  0.1517  0.2407  0.4938  0.4938
  0.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21964717
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.10957168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18923130
  PAW double counting   =     10801.95393058   -10826.83116761
  entropy T*S    EENTRO =        -0.01477518
  eigenvalues    EBANDS =     -1576.89618494
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42447956 eV

  energy without entropy =     -237.40970437  energy(sigma->0) =     -237.41709197


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




--------------------------------------- Iteration      1( 538)  ---------------------------------------


    POTLOK:  cpu time      1.9591: real time      1.9712
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     45.5926: real time     45.9462
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4705: real time      4.4994
    MIXING:  cpu time      0.2965: real time      0.2980
    --------------------------------------------
      LOOP:  cpu time     52.3246: real time     52.7207

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.7070321E-02  (-0.2486510E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4580217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.408522      0.000000     -0.666513 electrons x Angstroem
 Tr[quadrupol]     -1426.438389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170887 eV
 added-field ion interaction         16.022772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21380E+00    rms(broyden)= 0.21380E+00
  rms(prec ) = 0.27438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1468
  3.6006  3.1840  3.1840  2.1215  2.9124  1.8057  2.2783  2.2783  2.3315  1.5197
  1.5197  1.9978  1.6961  1.6961  0.7893  1.4721  1.2323  1.2323  0.9825  0.9825
  1.0663  1.0663  0.6340  0.6340  0.3168  0.3168  0.4129  0.4129  0.5465  0.5465
  0.6705  0.5075  0.5075  0.5278  0.4944  0.1680  0.1680  0.2009  0.1320  0.0066
  0.0056  0.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.29641777
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.01239302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19207824
  PAW double counting   =     10802.13889050   -10827.01592914
  entropy T*S    EENTRO =        -0.01362076
  eigenvalues    EBANDS =     -1578.06726363
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41740924 eV

  energy without entropy =     -237.40378848  energy(sigma->0) =     -237.41059886


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




--------------------------------------- Iteration      1( 539)  ---------------------------------------


    POTLOK:  cpu time      1.9594: real time      1.9700
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.4359: real time     47.7762
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4909: real time      4.5174
    MIXING:  cpu time      0.2816: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     54.1737: real time     54.5528

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1410479E-02  (-0.7466750E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4584880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411337      0.000000     -0.667845 electrons x Angstroem
 Tr[quadrupol]     -1426.083324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171571 eV
 added-field ion interaction         16.054793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21059E+00    rms(broyden)= 0.21059E+00
  rms(prec ) = 0.27086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1384
  3.5498  3.1296  3.1296  2.9169  1.9010  1.9010  2.3155  2.3155  2.3985  1.5628
  1.5628  2.0722  1.7858  1.7858  0.8708  1.4473  1.2210  1.2210  1.1542  1.1542
  0.7271  0.7271  0.9018  0.9018  0.2592  0.2592  0.3186  0.3186  0.6807  0.6807
  0.5351  0.5351  0.5477  0.5477  0.5187  0.3033  0.3033  0.1242  0.1242  0.2202
  0.0066  0.0066  0.0105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32775470
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.00922758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19499580
  PAW double counting   =     10802.33909265   -10827.21601679
  entropy T*S    EENTRO =        -0.01352834
  eigenvalues    EBANDS =     -1578.10348000
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41599876 eV

  energy without entropy =     -237.40247042  energy(sigma->0) =     -237.40923459


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




--------------------------------------- Iteration      1( 540)  ---------------------------------------


    POTLOK:  cpu time      1.9597: real time      1.9703
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.4029: real time     44.7193
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4804: real time      4.5055
    MIXING:  cpu time      0.2928: real time      0.2944
    --------------------------------------------
      LOOP:  cpu time     51.1425: real time     51.4961

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2367213E-03  (-0.1925170E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4586639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411280      0.000000     -0.667818 electrons x Angstroem
 Tr[quadrupol]     -1426.052388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171557 eV
 added-field ion interaction         16.054148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20987E+00    rms(broyden)= 0.20987E+00
  rms(prec ) = 0.26995E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1215
  3.5344  3.1302  3.1302  2.8931  1.8915  1.8915  2.3601  2.3601  2.5038  1.5832
  1.5832  1.9076  1.6736  1.6736  0.8717  1.4690  1.2236  1.2236  1.1487  1.1487
  0.8056  0.8056  0.9044  0.9044  0.3050  0.3050  0.3145  0.3145  0.6819  0.6819
  0.5705  0.5705  0.5110  0.4925  0.4925  0.3973  0.3973  0.1848  0.1848  0.1966
  0.0047  0.0047  0.0085  0.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32712382
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.01016411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19507772
  PAW double counting   =     10802.34683987   -10827.22376751
  entropy T*S    EENTRO =        -0.01348141
  eigenvalues    EBANDS =     -1578.10180121
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41576204 eV

  energy without entropy =     -237.40228062  energy(sigma->0) =     -237.40902133


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




--------------------------------------- Iteration      1( 541)  ---------------------------------------


    POTLOK:  cpu time      1.9609: real time      1.9712
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.0218: real time     42.3268
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4816: real time      4.5123
    MIXING:  cpu time      0.2716: real time      0.2729
    --------------------------------------------
      LOOP:  cpu time     48.7417: real time     49.0891

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.6730006E-02  (-0.5495180E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4532590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413670      0.000000     -0.668949 electrons x Angstroem
 Tr[quadrupol]     -1425.703201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172139 eV
 added-field ion interaction         16.081335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23233E+00    rms(broyden)= 0.23233E+00
  rms(prec ) = 0.29866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0929
  3.3840  2.5215  2.5215  2.4940  2.3935  2.3935  1.8928  1.8928  2.2114  1.1696
  1.1696  1.9732  1.6260  1.4932  1.4932  0.7183  1.3012  1.1564  1.1564  0.3874
  0.9351  0.8610  0.7165  0.7165  0.7298  0.7298  0.5932  0.5932  0.3222  0.3222
  0.2225  0.2225  0.4713  0.3116  0.3116  0.2044  0.0481  0.0481  0.0049  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35372949
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.86090619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19462629
  PAW double counting   =     10802.36730947   -10827.24424008
  entropy T*S    EENTRO =        -0.01475299
  eigenvalues    EBANDS =     -1578.28266882
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42249204 eV

  energy without entropy =     -237.40773905  energy(sigma->0) =     -237.41511555


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




--------------------------------------- Iteration      1( 542)  ---------------------------------------


    POTLOK:  cpu time      1.9559: real time      1.9666
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.6205: real time     44.9683
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4576: real time      4.4926
    MIXING:  cpu time      0.2620: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time     51.3020: real time     51.6968

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2809327E-02  (-0.6521095E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4542716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.407298      0.000000     -0.665934 electrons x Angstroem
 Tr[quadrupol]     -1425.746863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170590 eV
 added-field ion interaction         16.008848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22981E+00    rms(broyden)= 0.22981E+00
  rms(prec ) = 0.29455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0974
  3.2961  2.8523  2.8523  2.4910  2.2298  2.2298  1.7882  1.7882  2.1170  1.1763
  1.1763  1.9697  1.5439  1.5439  1.5664  0.6536  1.2393  1.2393  1.2958  1.1096
  0.3738  0.3479  0.3479  0.8412  0.8412  0.7147  0.7257  0.7257  0.5344  0.5344
  0.6025  0.6025  0.4587  0.3646  0.3646  0.2621  0.0695  0.0695  0.0441  0.0081
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.28279002
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.76890116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18860648
  PAW double counting   =     10802.14931848   -10827.02674043
  entropy T*S    EENTRO =        -0.01449220
  eigenvalues    EBANDS =     -1576.29467470
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41968272 eV

  energy without entropy =     -237.40519052  energy(sigma->0) =     -237.41243662


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




--------------------------------------- Iteration      1( 543)  ---------------------------------------


    POTLOK:  cpu time      1.9525: real time      1.9643
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     46.5399: real time     46.8835
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4916: real time      4.5199
    MIXING:  cpu time      0.2700: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     53.2599: real time     53.6449

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.7807741E-02  (-0.7656089E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4459259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415714      0.000000     -0.669917 electrons x Angstroem
 Tr[quadrupol]     -1425.666704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172637 eV
 added-field ion interaction         16.104589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26028E+00    rms(broyden)= 0.26028E+00
  rms(prec ) = 0.33569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1000
  3.2455  2.6127  2.7906  2.7906  2.0129  2.0129  1.8767  1.8767  1.4187  2.1179
  2.0510  1.0537  1.0537  1.7051  1.7051  1.2266  1.2266  1.3078  1.3078  1.3131
  0.6424  0.9676  0.9676  0.3704  0.3704  0.3224  0.6434  0.6434  0.6914  0.6914
  0.7428  0.6655  0.4805  0.3443  0.3443  0.2066  0.2066  0.0602  0.0602  0.0622
  0.0110  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37648507
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.43911647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19070423
  PAW double counting   =     10802.03147525   -10826.90877766
  entropy T*S    EENTRO =        -0.01562041
  eigenvalues    EBANDS =     -1576.72705127
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42749046 eV

  energy without entropy =     -237.41187005  energy(sigma->0) =     -237.41968025


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




--------------------------------------- Iteration      1( 544)  ---------------------------------------


    POTLOK:  cpu time      1.9576: real time      1.9680
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1126: real time     44.4449
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4676: real time      4.4937
    MIXING:  cpu time      0.2801: real time      0.2822
    --------------------------------------------
      LOOP:  cpu time     50.8238: real time     51.1948

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5815986E-02  (-0.2040337E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4412044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416972      0.000000     -0.670512 electrons x Angstroem
 Tr[quadrupol]     -1425.778468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172944 eV
 added-field ion interaction         16.118898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27931E+00    rms(broyden)= 0.27931E+00
  rms(prec ) = 0.36037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1169
  2.8541  2.7007  3.0417  3.0417  2.9290  2.6566  1.8683  1.8683  1.5833  1.5833
  2.0328  1.1007  1.1007  1.6564  1.6564  0.6796  1.3977  1.3097  1.3097  1.1994
  1.1994  0.9716  0.9716  0.3673  0.3673  0.6199  0.6199  0.5056  0.5056  0.7400
  0.6196  0.6196  0.5718  0.5718  0.2075  0.3100  0.3100  0.1359  0.1359  0.0826
  0.0103  0.0103  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39048705
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.42764832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18938523
  PAW double counting   =     10802.19538047   -10827.07289008
  entropy T*S    EENTRO =        -0.01578527
  eigenvalues    EBANDS =     -1576.75664632
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43330644 eV

  energy without entropy =     -237.41752117  energy(sigma->0) =     -237.42541381


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




--------------------------------------- Iteration      1( 545)  ---------------------------------------


    POTLOK:  cpu time      1.9529: real time      1.9637
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7798: real time     41.0910
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4725: real time      4.5071
    MIXING:  cpu time      0.2901: real time      0.2916
    --------------------------------------------
      LOOP:  cpu time     47.5012: real time     47.8593

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.4005495E-02  (-0.1524865E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4383268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417525      0.000000     -0.670773 electrons x Angstroem
 Tr[quadrupol]     -1425.733653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173079 eV
 added-field ion interaction         16.125184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29118E+00    rms(broyden)= 0.29118E+00
  rms(prec ) = 0.37556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1421
  3.1128  3.8007  2.7021  3.0444  3.0444  2.6259  1.7229  1.7229  2.1241  1.1745
  1.1745  1.2269  1.2269  1.6293  1.6293  1.5294  1.5294  0.7419  1.5374  0.4794
  1.1959  1.1959  1.0652  1.0652  0.5087  0.5087  0.6819  0.6819  0.7351  0.7351
  0.6386  0.6386  0.6766  0.4114  0.4114  0.4352  0.1585  0.1585  0.2894  0.0973
  0.1278  0.0428  0.0140  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39663803
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.55276979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19006050
  PAW double counting   =     10802.16438197   -10827.04183268
  entropy T*S    EENTRO =        -0.01572260
  eigenvalues    EBANDS =     -1576.64247817
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43731194 eV

  energy without entropy =     -237.42158934  energy(sigma->0) =     -237.42945064


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




--------------------------------------- Iteration      1( 546)  ---------------------------------------


    POTLOK:  cpu time      1.9476: real time      1.9584
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.9045: real time     43.2165
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4540: real time      4.4848
    MIXING:  cpu time      0.2757: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     49.5880: real time     49.9434

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.3914166E-03  (-0.3856796E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4386475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417808      0.000000     -0.670907 electrons x Angstroem
 Tr[quadrupol]     -1425.671324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173148 eV
 added-field ion interaction         16.128405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28996E+00    rms(broyden)= 0.28996E+00
  rms(prec ) = 0.37389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0990
  3.9343  3.2991  3.0186  3.0186  2.4553  2.0621  2.0621  1.1196  1.1196  0.9846
  1.7687  0.7563  0.7563  1.4431  1.4431  1.5340  0.7346  0.7346  1.2161  1.2161
  0.3726  1.0895  0.8319  0.8319  0.8310  0.8310  0.6894  0.6509  0.6509  0.5212
  0.5212  0.3078  0.3078  0.3448  0.2920  0.0694  0.0694  0.0008  0.0032  0.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39978972
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.47284953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18734225
  PAW double counting   =     10802.22247803   -10827.10003242
  entropy T*S    EENTRO =        -0.01579329
  eigenvalues    EBANDS =     -1576.72226607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43692052 eV

  energy without entropy =     -237.42112723  energy(sigma->0) =     -237.42902387


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




--------------------------------------- Iteration      1( 547)  ---------------------------------------


    POTLOK:  cpu time      1.9467: real time      1.9590
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.5111: real time     46.8444
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4719: real time      4.5007
    MIXING:  cpu time      0.2604: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time     53.1962: real time     53.5719

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3476067E-02  (-0.2292571E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4346207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416906      0.000000     -0.670481 electrons x Angstroem
 Tr[quadrupol]     -1426.987964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172928 eV
 added-field ion interaction         16.118152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31407E+00    rms(broyden)= 0.31407E+00
  rms(prec ) = 0.39960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0726
  3.4518  3.2753  3.2753  2.7545  2.4425  2.0712  2.0712  1.7724  1.5666  1.5666
  0.9822  0.9822  1.4711  0.8007  0.8007  0.9093  0.9093  1.1820  1.1820  0.4377
  1.0850  0.9592  0.9592  0.8092  0.8092  0.3493  0.7015  0.7015  0.7132  0.5587
  0.4696  0.4696  0.3012  0.3012  0.3923  0.1839  0.1032  0.1032  0.0980  0.0002
  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38975695
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.45021915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18086146
  PAW double counting   =     10801.87276805   -10826.74963005
  entropy T*S    EENTRO =        -0.01634537
  eigenvalues    EBANDS =     -1576.73199928
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44039659 eV

  energy without entropy =     -237.42405122  energy(sigma->0) =     -237.43222390


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




--------------------------------------- Iteration      1( 548)  ---------------------------------------


    POTLOK:  cpu time      1.9435: real time      1.9543
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     50.9984: real time     51.4274
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4664: real time      4.4987
    MIXING:  cpu time      0.2716: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     57.6859: real time     58.1599

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.9895864E-02  (-0.4738671E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4425928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415332      0.000000     -0.669736 electrons x Angstroem
 Tr[quadrupol]     -1427.691966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172544 eV
 added-field ion interaction         16.100245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28389E+00    rms(broyden)= 0.28389E+00
  rms(prec ) = 0.35950E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0971
  3.6160  2.7128  3.0433  3.0433  2.1026  2.1026  2.1725  2.1725  1.3768  1.3768
  1.0128  1.0128  1.7439  1.5099  1.5099  1.2223  1.2223  0.6998  0.5784  0.5784
  1.2231  1.1280  0.9496  0.9496  0.8630  0.8630  0.7898  0.7898  0.3076  0.6534
  0.4707  0.4707  0.2253  0.2253  0.0423  0.0484  0.0484  0.0005  0.1044  0.4098
  0.3533  0.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37223391
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.17726300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17717886
  PAW double counting   =     10801.71143170   -10826.58835798
  entropy T*S    EENTRO =        -0.01619103
  eigenvalues    EBANDS =     -1576.97394399
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43050072 eV

  energy without entropy =     -237.41430969  energy(sigma->0) =     -237.42240521


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




--------------------------------------- Iteration      1( 549)  ---------------------------------------


    POTLOK:  cpu time      1.9408: real time      1.9540
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     49.8134: real time     50.1973
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4899: real time      4.5178
    MIXING:  cpu time      0.2798: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     56.5297: real time     56.9561

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2348215E-02  (-0.5975426E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4444834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416326      0.000000     -0.670206 electrons x Angstroem
 Tr[quadrupol]     -1427.944722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172786 eV
 added-field ion interaction         16.111553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27591E+00    rms(broyden)= 0.27591E+00
  rms(prec ) = 0.34930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0809
  3.4259  2.8755  3.1314  3.1314  2.0826  2.0826  2.2080  2.2080  1.2733  1.2733
  0.9249  0.9249  1.7552  1.3924  1.3924  1.5378  1.5378  0.7414  0.5287  0.5287
  1.2320  0.8995  0.8995  0.9420  0.9420  0.9692  0.8644  0.8644  0.3128  0.4694
  0.4694  0.5715  0.4462  0.4462  0.3540  0.1227  0.1986  0.1986  0.1104  0.1104
  0.0001  0.0076  0.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38329989
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.01514869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17613478
  PAW double counting   =     10801.65199240   -10826.52889291
  entropy T*S    EENTRO =        -0.01601956
  eigenvalues    EBANDS =     -1577.14392921
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42815251 eV

  energy without entropy =     -237.41213295  energy(sigma->0) =     -237.42014273


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




--------------------------------------- Iteration      1( 550)  ---------------------------------------


    POTLOK:  cpu time      1.9322: real time      1.9531
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     42.9015: real time     43.2278
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4575: real time      4.4928
    MIXING:  cpu time      0.2924: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     49.5905: real time     49.9744

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.3265552E-02  (-0.5303324E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4471100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416696      0.000000     -0.670381 electrons x Angstroem
 Tr[quadrupol]     -1428.004120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172876 eV
 added-field ion interaction         16.115754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26604E+00    rms(broyden)= 0.26604E+00
  rms(prec ) = 0.33598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0927
  3.4428  2.8650  3.1597  3.1597  2.1359  2.1359  2.2720  2.2720  1.7449  1.3156
  1.3156  1.0208  1.0208  1.5496  1.5496  1.2258  1.2258  0.7410  0.8814  0.8814
  1.2470  1.0429  0.8757  0.8757  0.9321  0.9321  0.8113  0.8113  0.3119  0.3657
  0.3657  0.5546  0.5546  0.4836  0.4836  0.3918  0.3918  0.2489  0.2489  0.0492
  0.0492  0.0271  0.0008  0.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38741018
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.80347655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17388029
  PAW double counting   =     10801.49790386   -10826.37472984
  entropy T*S    EENTRO =        -0.01558523
  eigenvalues    EBANDS =     -1577.35470047
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42488696 eV

  energy without entropy =     -237.40930173  energy(sigma->0) =     -237.41709434


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




--------------------------------------- Iteration      1( 551)  ---------------------------------------


    POTLOK:  cpu time      1.9434: real time      1.9541
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.9928: real time     45.3339
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4914: real time      4.5183
    MIXING:  cpu time      0.2737: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     51.7072: real time     52.0873

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.5280476E-02  (-0.3969898E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4430851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414678      0.000000     -0.669426 electrons x Angstroem
 Tr[quadrupol]     -1428.053053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172384 eV
 added-field ion interaction         16.092805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28250E+00    rms(broyden)= 0.28250E+00
  rms(prec ) = 0.35734E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0879
  3.9276  2.3122  2.3122  2.5421  1.8924  2.1227  2.1227  1.8924  1.8924  1.2349
  1.2349  1.0011  1.0011  1.0151  1.0151  1.6967  1.2564  1.2564  0.7326  0.5714
  1.1910  1.0946  1.0424  1.0424  0.6590  0.6590  0.5472  0.5472  0.7201  0.6142
  0.6142  0.5128  0.3644  0.3644  0.0865  0.1209  0.1209  0.0903  0.0903  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36495296
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81137.04701814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17498991
  PAW double counting   =     10801.63302027   -10826.50993363
  entropy T*S    EENTRO =        -0.01612876
  eigenvalues    EBANDS =     -1577.09446083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43016743 eV

  energy without entropy =     -237.41403867  energy(sigma->0) =     -237.42210305


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




--------------------------------------- Iteration      1( 552)  ---------------------------------------


    POTLOK:  cpu time      1.9764: real time      1.9871
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     46.8055: real time     47.1643
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4705: real time      4.4965
    MIXING:  cpu time      0.2625: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time     53.5208: real time     53.9178

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1333227E-01  (-0.6295288E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4345706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414395      0.000000     -0.669293 electrons x Angstroem
 Tr[quadrupol]     -1427.954284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172315 eV
 added-field ion interaction         16.089587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32034E+00    rms(broyden)= 0.32034E+00
  rms(prec ) = 0.40450E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0818
  3.8298  2.4225  2.4225  2.2049  2.3956  2.3956  2.1668  1.4584  1.4584  1.7007
  1.7007  1.6781  1.0354  1.0089  1.0089  1.2876  1.2876  0.9372  0.9372  0.5233
  1.1612  1.0946  0.9364  0.9364  0.2447  0.6411  0.6411  0.5619  0.5619  0.6386
  0.6386  0.6741  0.5255  0.3662  0.3662  0.1866  0.0652  0.0958  0.0958  0.0623
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36180440
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.14019865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17455245
  PAW double counting   =     10802.16144705   -10827.03859814
  entropy T*S    EENTRO =        -0.01633208
  eigenvalues    EBANDS =     -1578.01058554
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44349970 eV

  energy without entropy =     -237.42716762  energy(sigma->0) =     -237.43533366


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




--------------------------------------- Iteration      1( 553)  ---------------------------------------


    POTLOK:  cpu time      1.9335: real time      1.9468
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.5504: real time     45.9135
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5298: real time      4.5592
    MIXING:  cpu time      0.2689: real time      0.2715
    --------------------------------------------
      LOOP:  cpu time     52.2887: real time     52.6970

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.9924344E-02  (-0.9516437E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4286142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417444      0.000000     -0.670735 electrons x Angstroem
 Tr[quadrupol]     -1427.857413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173059 eV
 added-field ion interaction         16.124269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34062E+00    rms(broyden)= 0.34062E+00
  rms(prec ) = 0.43285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0819
  3.7391  2.5581  2.3040  2.3040  2.3738  2.3738  2.1673  1.5294  1.5294  1.0719
  1.0719  1.0551  1.7269  1.7269  0.9890  0.9890  1.5984  1.3227  1.3227  0.5185
  0.4610  1.1709  1.0943  0.9331  0.9331  0.7638  0.7638  0.6973  0.5529  0.5529
  0.5019  0.5019  0.1553  0.1153  0.1153  0.3535  0.0017  0.0958  0.0958  0.1468
  0.5912  0.5680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39574293
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.27442083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17569772
  PAW double counting   =     10802.16209045   -10827.03926045
  entropy T*S    EENTRO =        -0.01597665
  eigenvalues    EBANDS =     -1577.92170803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45342404 eV

  energy without entropy =     -237.43744739  energy(sigma->0) =     -237.44543572


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




--------------------------------------- Iteration      1( 554)  ---------------------------------------


    POTLOK:  cpu time      1.9338: real time      1.9462
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     45.8694: real time     46.2172
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4660: real time      4.4919
    MIXING:  cpu time      0.2814: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     52.5565: real time     52.9447

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6584423E-02  (-0.1343449E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4270557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418981      0.000000     -0.671462 electrons x Angstroem
 Tr[quadrupol]     -1428.804874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173435 eV
 added-field ion interaction         16.141749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34586E+00    rms(broyden)= 0.34586E+00
  rms(prec ) = 0.43998E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0893
  3.2785  3.2785  2.2430  2.2430  2.6681  1.8072  1.8072  1.2034  1.2034  2.0780
  2.0780  0.9845  0.9159  0.9159  1.6921  1.6921  1.6730  1.1833  1.1833  0.4867
  0.3967  0.8168  0.8168  1.1706  1.0803  0.9796  0.9796  0.2778  0.7593  0.7593
  0.5502  0.5502  0.7098  0.5757  0.4909  0.4909  0.3589  0.0595  0.1604  0.0954
  0.0954  0.0518  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41284698
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.91324197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17615431
  PAW double counting   =     10802.11068716   -10826.98763277
  entropy T*S    EENTRO =        -0.01563313
  eigenvalues    EBANDS =     -1577.30759984
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46000847 eV

  energy without entropy =     -237.44437533  energy(sigma->0) =     -237.45219190


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




--------------------------------------- Iteration      1( 555)  ---------------------------------------


    POTLOK:  cpu time      1.9364: real time      1.9465
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.3716: real time     41.6901
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5055: real time      4.5323
    MIXING:  cpu time      0.2917: real time      0.2936
    --------------------------------------------
      LOOP:  cpu time     48.1113: real time     48.4686

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3118379E-02  (-0.5286187E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4266139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418501      0.000000     -0.671235 electrons x Angstroem
 Tr[quadrupol]     -1428.187602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173317 eV
 added-field ion interaction         16.136292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34839E+00    rms(broyden)= 0.34839E+00
  rms(prec ) = 0.44297E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1132
  3.3033  3.3033  2.3589  2.3589  2.5452  2.5452  1.7637  1.7637  2.0348  1.3462
  1.3462  1.7106  1.7106  0.9581  0.9808  0.9808  1.5361  1.1789  1.1789  0.6436
  0.5642  1.0812  1.0812  1.0814  1.0814  0.9303  0.9303  0.8043  0.8043  0.2681
  0.7134  0.5448  0.5448  0.5080  0.5080  0.5903  0.5775  0.2975  0.0838  0.0838
  0.1645  0.0930  0.0930  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40750730
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.75542878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17626946
  PAW double counting   =     10802.17564369   -10827.05292540
  entropy T*S    EENTRO =        -0.01555522
  eigenvalues    EBANDS =     -1577.46304870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46312684 eV

  energy without entropy =     -237.44757162  energy(sigma->0) =     -237.45534923


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




--------------------------------------- Iteration      1( 556)  ---------------------------------------


    POTLOK:  cpu time      1.9331: real time      1.9434
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.0460: real time     44.4023
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4661: real time      4.4903
    MIXING:  cpu time      0.2737: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     50.7252: real time     51.1178

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.7471366E-02  (-0.8357173E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4252738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422041      0.000000     -0.672911 electrons x Angstroem
 Tr[quadrupol]     -1428.510391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174184 eV
 added-field ion interaction         16.176566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35360E+00    rms(broyden)= 0.35360E+00
  rms(prec ) = 0.44918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  3.7132  3.7132  2.5669  2.2687  2.2099  1.5680  1.5680  1.8518  1.8518  1.4042
  1.4042  1.1443  1.7733  1.3504  1.3504  1.4216  1.4216  0.6920  0.5342  1.0509
  1.0509  0.8148  0.8148  0.8445  0.8027  0.8027  0.6596  0.6596  0.6079  0.5113
  0.5113  0.1295  0.1295  0.2921  0.2921  0.2794  0.0353  0.0001  0.0795  0.0795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44691530
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81136.69643519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17336226
  PAW double counting   =     10802.17464705   -10827.05173372
  entropy T*S    EENTRO =        -0.01545387
  eigenvalues    EBANDS =     -1577.56631085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47059821 eV

  energy without entropy =     -237.45514434  energy(sigma->0) =     -237.46287128


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




--------------------------------------- Iteration      1( 557)  ---------------------------------------


    POTLOK:  cpu time      1.9366: real time      1.9535
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     44.9894: real time     45.3347
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4822: real time      4.5076
    MIXING:  cpu time      0.2592: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time     51.6739: real time     52.0629

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.4262593E-01  (-0.4484674E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4456529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418844      0.000000     -0.671398 electrons x Angstroem
 Tr[quadrupol]     -1427.861257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173401 eV
 added-field ion interaction         16.140188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26961E+00    rms(broyden)= 0.26961E+00
  rms(prec ) = 0.34264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1216
  3.7048  3.7048  2.3935  2.3935  2.5179  1.6606  1.4861  1.4861  1.2868  1.2868
  1.8250  1.8250  1.7720  1.3773  1.3773  1.4281  1.4281  0.6948  1.4050  0.5353
  1.0090  1.0090  0.8823  0.8823  0.9519  0.6288  0.6288  0.5112  0.5112  0.6481
  0.6481  0.5930  0.1616  0.3620  0.3620  0.0971  0.0157  0.0009  0.1291  0.1291
  0.2372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41131960
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.70360327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18065993
  PAW double counting   =     10802.18457888   -10827.06161278
  entropy T*S    EENTRO =        -0.01614295
  eigenvalues    EBANDS =     -1578.48758249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42797228 eV

  energy without entropy =     -237.41182933  energy(sigma->0) =     -237.41990080


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




--------------------------------------- Iteration      1( 558)  ---------------------------------------


    POTLOK:  cpu time      1.9283: real time      1.9385
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.2896: real time     48.6498
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4739: real time      4.4992
    MIXING:  cpu time      0.2719: real time      0.2737
    --------------------------------------------
      LOOP:  cpu time     54.9699: real time     55.3674

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.7901683E-02  (-0.6123780E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4523484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419636      0.000000     -0.671772 electrons x Angstroem
 Tr[quadrupol]     -1428.460454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173595 eV
 added-field ion interaction         16.149198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24175E+00    rms(broyden)= 0.24175E+00
  rms(prec ) = 0.30706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1179
  3.7906  3.7906  2.3614  2.3614  2.6153  1.6713  1.6713  1.8535  1.8535  1.5568
  1.5568  1.7603  1.0690  1.4392  1.3793  1.3793  1.2315  1.2315  0.7454  0.8135
  0.8135  0.5572  0.8735  0.8735  0.5390  0.5390  0.9470  0.8715  0.6844  0.6844
  0.6154  0.6154  0.6252  0.1405  0.1405  0.0004  0.0525  0.0525  0.3498  0.3498
  0.2613  0.2359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42013607
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.04610871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18099186
  PAW double counting   =     10802.16994501   -10827.04696545
  entropy T*S    EENTRO =        -0.01512743
  eigenvalues    EBANDS =     -1579.14735275
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42007060 eV

  energy without entropy =     -237.40494317  energy(sigma->0) =     -237.41250689


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




--------------------------------------- Iteration      1( 559)  ---------------------------------------


    POTLOK:  cpu time      1.9264: real time      1.9378
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.4705: real time     44.7971
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4838: real time      4.5208
    MIXING:  cpu time      0.2781: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     51.1648: real time     51.5558

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3786666E-02  (-0.1035809E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4551202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418474      0.000000     -0.671223 electrons x Angstroem
 Tr[quadrupol]     -1428.623321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173311 eV
 added-field ion interaction         16.135985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22981E+00    rms(broyden)= 0.22981E+00
  rms(prec ) = 0.29209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1111
  3.7284  3.7284  2.3878  2.3878  2.5741  1.6592  1.6592  1.7102  1.7102  1.8659
  1.8659  1.0220  1.7707  0.7454  1.5944  1.3814  1.3814  0.9177  0.9177  1.2302
  1.2302  0.5569  0.9729  0.4880  0.4880  0.8518  0.8123  0.8123  0.7445  0.7445
  0.1747  0.5768  0.5768  0.4230  0.4230  0.5656  0.5057  0.0974  0.2448  0.1213
  0.1091  0.0004  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40720739
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.09905707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18213884
  PAW double counting   =     10802.20962210   -10827.08665777
  entropy T*S    EENTRO =        -0.01448268
  eigenvalues    EBANDS =     -1579.07946554
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41628393 eV

  energy without entropy =     -237.40180125  energy(sigma->0) =     -237.40904259


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




--------------------------------------- Iteration      1( 560)  ---------------------------------------


    POTLOK:  cpu time      1.9216: real time      1.9366
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.8625: real time     40.1889
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4603: real time      4.4859
    MIXING:  cpu time      0.2931: real time      0.2946
    --------------------------------------------
      LOOP:  cpu time     46.5434: real time     46.9120

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2021214E-02  (-0.1088632E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4534326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418649      0.000000     -0.671306 electrons x Angstroem
 Tr[quadrupol]     -1428.848266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173354 eV
 added-field ion interaction         16.137980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23697E+00    rms(broyden)= 0.23697E+00
  rms(prec ) = 0.30110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1578
  3.6307  3.6307  2.7493  2.1676  2.7916  2.0770  2.0770  2.1899  2.1899  1.5452
  1.5452  1.0191  0.7550  0.7550  1.4128  1.4128  1.7008  0.6377  1.5794  1.3888
  1.3888  1.2203  1.2203  0.8749  0.8749  0.8749  0.8749  0.6148  0.6148  0.7330
  0.7330  0.5735  0.5735  0.5713  0.5713  0.1906  0.3063  0.3063  0.0902  0.2391
  0.0004  0.0967  0.0967  0.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40915903
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.28016824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18287131
  PAW double counting   =     10802.18574335   -10827.06271320
  entropy T*S    EENTRO =        -0.01488029
  eigenvalues    EBANDS =     -1578.90272791
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41830515 eV

  energy without entropy =     -237.40342486  energy(sigma->0) =     -237.41086500


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




--------------------------------------- Iteration      1( 561)  ---------------------------------------


    POTLOK:  cpu time      1.9318: real time      1.9418
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.0271: real time     45.3697
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4749: real time      4.5093
    MIXING:  cpu time      0.2712: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     51.7109: real time     52.0993

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.4899610E-03  (-0.6467701E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4546256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419135      0.000000     -0.671535 electrons x Angstroem
 Tr[quadrupol]     -1428.701383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173472 eV
 added-field ion interaction         16.143502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23114E+00    rms(broyden)= 0.23114E+00
  rms(prec ) = 0.29430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  3.3165  3.3165  2.6096  2.6096  2.1287  2.1287  2.3298  2.3298  1.6909  1.5435
  1.5435  1.8644  1.0590  1.4774  1.4774  1.4026  0.7426  0.7426  1.1268  1.1268
  0.9411  0.9411  0.3604  0.6454  0.6454  0.7576  0.7576  0.3420  0.3420  0.6181
  0.6010  0.4086  0.4086  0.3284  0.3284  0.1533  0.1533  0.0406  0.0742  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41456293
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.85495987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18033162
  PAW double counting   =     10802.20207716   -10827.07910310
  entropy T*S    EENTRO =        -0.01468985
  eigenvalues    EBANDS =     -1579.33044489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41781519 eV

  energy without entropy =     -237.40312534  energy(sigma->0) =     -237.41047026


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




--------------------------------------- Iteration      1( 562)  ---------------------------------------


    POTLOK:  cpu time      1.9241: real time      1.9344
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0213: real time     45.3466
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4580: real time      4.4842
    MIXING:  cpu time      0.2623: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time     51.6718: real time     52.0350

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.4129719E-01  (-0.7851091E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4891542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413962      0.000000     -0.669087 electrons x Angstroem
 Tr[quadrupol]     -1429.930464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172210 eV
 added-field ion interaction         16.084653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84071E-01    rms(broyden)= 0.84070E-01
  rms(prec ) = 0.10913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1427
  4.0616  2.5969  2.5969  2.5704  2.5704  2.7307  1.9176  1.6063  1.5248  1.5248
  1.9269  1.9269  1.5508  1.5508  1.4467  0.8206  0.8206  0.7396  1.1690  1.1690
  0.6388  0.6388  0.8371  0.8371  0.9397  0.9397  0.3032  0.7602  0.7602  0.6256
  0.5203  0.5203  0.4737  0.4019  0.3101  0.3101  0.1193  0.0263  0.0048  0.0319
  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35697604
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.17954720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17346303
  PAW double counting   =     10802.12226464   -10826.99868921
  entropy T*S    EENTRO =        -0.00958018
  eigenvalues    EBANDS =     -1579.90581592
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37651800 eV

  energy without entropy =     -237.36693782  energy(sigma->0) =     -237.37172791


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




--------------------------------------- Iteration      1( 563)  ---------------------------------------


    POTLOK:  cpu time      1.9272: real time      1.9376
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.8547: real time     47.1982
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4779: real time      4.5047
    MIXING:  cpu time      0.2702: real time      0.2718
    --------------------------------------------
      LOOP:  cpu time     53.5361: real time     53.9183

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1789778E-01  (-0.3110539E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4666264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418119      0.000000     -0.671055 electrons x Angstroem
 Tr[quadrupol]     -1432.167486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173224 eV
 added-field ion interaction         16.131946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17205E+00    rms(broyden)= 0.17205E+00
  rms(prec ) = 0.22485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1310
  3.6415  3.3083  2.3389  2.3389  1.9557  1.9557  2.3337  2.3337  1.8048  1.4285
  1.9140  1.9140  1.6023  1.6023  1.4351  0.7716  0.6019  0.6019  1.2543  1.2543
  0.4385  0.5978  0.5978  0.7836  0.7836  0.9337  0.9337  0.9052  0.9052  0.2546
  0.7450  0.4885  0.4885  0.3510  0.3510  0.0587  0.0814  0.0339  0.0001  0.2567
  0.5607  0.5607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40325476
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.25394295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16998271
  PAW double counting   =     10801.66979732   -10826.54631561
  entropy T*S    EENTRO =        -0.01239950
  eigenvalues    EBANDS =     -1578.88920330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39441577 eV

  energy without entropy =     -237.38201627  energy(sigma->0) =     -237.38821602


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




--------------------------------------- Iteration      1( 564)  ---------------------------------------


    POTLOK:  cpu time      1.9228: real time      1.9332
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.4620: real time     47.8022
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4694: real time      4.4945
    MIXING:  cpu time      0.2834: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     54.1435: real time     54.5210

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3181566E-02  (-0.5049025E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4688751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416786      0.000000     -0.670424 electrons x Angstroem
 Tr[quadrupol]     -1433.873143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172898 eV
 added-field ion interaction         16.116779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16097E+00    rms(broyden)= 0.16097E+00
  rms(prec ) = 0.21240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1494
  3.7037  3.3855  2.2197  2.2197  2.1748  2.1748  2.4960  2.4960  1.7506  1.9777
  1.9777  1.8255  1.8255  0.9954  0.9954  1.5157  1.5157  1.0018  1.0018  1.2644
  0.5781  0.5240  0.5240  0.9768  0.9768  0.3292  0.4793  0.4793  0.7957  0.7957
  0.7466  0.6193  0.6193  0.5210  0.5210  0.5776  0.0828  0.2922  0.2582  0.0946
  0.0946  0.0006  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38841382
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.80449042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16754085
  PAW double counting   =     10801.51366032   -10826.39008338
  entropy T*S    EENTRO =        -0.01227982
  eigenvalues    EBANDS =     -1578.31840637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39123421 eV

  energy without entropy =     -237.37895438  energy(sigma->0) =     -237.38509430


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




--------------------------------------- Iteration      1( 565)  ---------------------------------------


    POTLOK:  cpu time      1.9322: real time      1.9426
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.5184: real time     44.8930
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4738: real time      4.4993
    MIXING:  cpu time      0.2924: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     51.2226: real time     51.6346

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2176285E-03  (-0.1396141E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4680921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419830      0.000000     -0.671864 electrons x Angstroem
 Tr[quadrupol]     -1430.939120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173642 eV
 added-field ion interaction         16.151413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16768E+00    rms(broyden)= 0.16768E+00
  rms(prec ) = 0.21814E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1483
  3.7695  3.0224  3.0224  3.2147  2.2416  2.2416  1.7889  1.7618  1.7618  1.9634
  1.9634  1.7902  1.7902  1.1003  1.1003  1.4903  1.4903  1.0045  1.0045  1.2547
  0.5863  0.5576  0.5576  0.3394  0.5551  0.5551  0.9658  0.9658  0.8449  0.7705
  0.7705  0.7601  0.7601  0.4893  0.4893  0.5411  0.5411  0.0990  0.2586  0.1353
  0.0948  0.0948  0.0010  0.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42230388
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.83879463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16946376
  PAW double counting   =     10801.72415345   -10826.60070061
  entropy T*S    EENTRO =        -0.01266689
  eigenvalues    EBANDS =     -1579.31962160
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39145184 eV

  energy without entropy =     -237.37878494  energy(sigma->0) =     -237.38511839


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




--------------------------------------- Iteration      1( 566)  ---------------------------------------


    POTLOK:  cpu time      1.9286: real time      1.9395
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.4037: real time     47.7823
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4700: real time      4.4972
    MIXING:  cpu time      0.2746: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     54.0829: real time     54.5010

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6675137E-02  (-0.2908999E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4758594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418351      0.000000     -0.671165 electrons x Angstroem
 Tr[quadrupol]     -1430.460230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173281 eV
 added-field ion interaction         16.134588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13713E+00    rms(broyden)= 0.13713E+00
  rms(prec ) = 0.17800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1004
  3.4597  2.4043  1.9873  1.9873  2.0028  2.0028  2.5794  2.5794  1.3633  1.3633
  1.7084  1.7084  1.7379  1.7379  0.9703  0.6022  0.5831  0.5831  1.0043  1.0043
  1.2657  1.1782  1.1782  0.8714  0.8714  0.5449  0.5449  0.7667  0.6262  0.6262
  0.5518  0.5518  0.1731  0.1731  0.3497  0.1836  0.0031  0.0088  0.0599  0.1173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40584047
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.53152094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16835728
  PAW double counting   =     10801.65890456   -10826.53544462
  entropy T*S    EENTRO =        -0.01241153
  eigenvalues    EBANDS =     -1579.60291271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38477670 eV

  energy without entropy =     -237.37236517  energy(sigma->0) =     -237.37857093


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




--------------------------------------- Iteration      1( 567)  ---------------------------------------


    POTLOK:  cpu time      1.9306: real time      1.9413
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     46.8478: real time     47.2003
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5064: real time      4.5341
    MIXING:  cpu time      0.2623: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time     53.5540: real time     53.9465

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1532449E-01  (-0.1346624E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4638252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423636      0.000000     -0.673665 electrons x Angstroem
 Tr[quadrupol]     -1430.893362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174574 eV
 added-field ion interaction         16.194706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18535E+00    rms(broyden)= 0.18535E+00
  rms(prec ) = 0.24045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1261
  2.8404  3.4215  1.9711  1.9711  2.0020  2.0020  2.2743  2.2743  1.8262  1.8262
  2.0068  2.0068  1.4299  1.3369  0.9524  1.6193  0.6327  0.6327  0.3905  1.0080
  1.0080  1.2651  1.1154  1.1154  1.0529  0.3402  0.3402  0.5058  0.5058  0.7756
  0.7756  0.5893  0.5893  0.5303  0.5303  0.3582  0.2421  0.0009  0.0086  0.0619
  0.0361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46466422
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.85583957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16946688
  PAW double counting   =     10801.66099017   -10826.53742541
  entropy T*S    EENTRO =        -0.01245909
  eigenvalues    EBANDS =     -1579.35390919
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40010119 eV

  energy without entropy =     -237.38764210  energy(sigma->0) =     -237.39387165


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




--------------------------------------- Iteration      1( 568)  ---------------------------------------


    POTLOK:  cpu time      1.9290: real time      1.9397
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.4054: real time     41.7003
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4746: real time      4.4995
    MIXING:  cpu time      0.2720: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     48.0868: real time     48.4188

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.2213910E-03  (-0.2915204E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4641734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423545      0.000000     -0.673622 electrons x Angstroem
 Tr[quadrupol]     -1431.127878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174552 eV
 added-field ion interaction         16.193669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18344E+00    rms(broyden)= 0.18344E+00
  rms(prec ) = 0.23842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1427
  3.1181  3.4334  2.1517  2.1517  2.0291  2.0291  2.2023  2.2023  1.4399  1.4399
  2.1781  2.1781  2.0139  2.0139  1.8740  0.8277  0.6385  0.6056  0.6056  0.9878
  0.9878  1.1128  1.1128  1.0853  1.0853  0.4083  0.7793  0.7793  0.4414  0.4414
  0.5664  0.5664  0.5870  0.5870  0.2727  0.2727  0.4164  0.2551  0.0789  0.0001
  0.0174  0.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46364960
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.96969043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16905588
  PAW double counting   =     10801.63539908   -10826.51180082
  entropy T*S    EENTRO =        -0.01240846
  eigenvalues    EBANDS =     -1579.23849546
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39987980 eV

  energy without entropy =     -237.38747134  energy(sigma->0) =     -237.39367557


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




--------------------------------------- Iteration      1( 569)  ---------------------------------------


    POTLOK:  cpu time      1.9289: real time      1.9393
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     38.0769: real time     38.3818
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4928: real time      4.5189
    MIXING:  cpu time      0.2805: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     44.7849: real time     45.1278

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2168036E-02  (-0.3174659E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4633211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422881      0.000000     -0.673308 electrons x Angstroem
 Tr[quadrupol]     -1431.538740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174389 eV
 added-field ion interaction         16.186117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18769E+00    rms(broyden)= 0.18769E+00
  rms(prec ) = 0.24329E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1636
  3.0693  2.3277  2.3277  3.3475  1.7568  1.7568  1.5407  2.0292  2.0292  1.6326
  1.6326  2.1889  2.1889  2.0135  2.0135  1.1574  0.9501  1.6455  1.6455  0.5901
  0.5211  0.5211  0.9009  0.9009  1.0470  1.0470  1.0183  0.5525  0.5525  0.7918
  0.7918  0.5868  0.5868  0.5915  0.5915  0.4212  0.2684  0.2519  0.0884  0.0884
  0.0025  0.0111  0.0570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45626014
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.16787329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17049407
  PAW double counting   =     10801.72962603   -10826.60613983
  entropy T*S    EENTRO =        -0.01248217
  eigenvalues    EBANDS =     -1579.03634359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40204784 eV

  energy without entropy =     -237.38956567  energy(sigma->0) =     -237.39580675


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




--------------------------------------- Iteration      1( 570)  ---------------------------------------


    POTLOK:  cpu time      1.9304: real time      1.9408
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     41.6790: real time     41.9811
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4686: real time      4.4950
    MIXING:  cpu time      0.2964: real time      0.2979
    --------------------------------------------
      LOOP:  cpu time     48.3802: real time     48.7207

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1204968E-02  (-0.3770612E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4624061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423614      0.000000     -0.673655 electrons x Angstroem
 Tr[quadrupol]     -1431.191787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174569 eV
 added-field ion interaction         16.194458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19250E+00    rms(broyden)= 0.19250E+00
  rms(prec ) = 0.24862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2005
  3.9216  2.3799  2.3799  2.6849  2.6849  3.1896  1.3460  1.3460  1.2825  1.2825
  2.2493  2.2493  2.2140  1.9122  1.9122  1.9269  1.9269  0.6922  0.6922  0.6152
  1.3056  0.9981  0.9981  1.0917  1.0917  1.0381  0.5517  0.5517  0.5808  0.5808
  0.6913  0.6913  0.6694  0.6694  0.6465  0.6465  0.4336  0.2316  0.1554  0.1554
  0.0951  0.0008  0.0305  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46442163
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.11975484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16980501
  PAW double counting   =     10801.60058354   -10826.47697906
  entropy T*S    EENTRO =        -0.01266287
  eigenvalues    EBANDS =     -1579.09307704
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40325280 eV

  energy without entropy =     -237.39058994  energy(sigma->0) =     -237.39692137


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




--------------------------------------- Iteration      1( 571)  ---------------------------------------


    POTLOK:  cpu time      1.9326: real time      1.9442
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     43.6310: real time     43.9768
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4966: real time      4.5247
    MIXING:  cpu time      0.2729: real time      0.2743
    --------------------------------------------
      LOOP:  cpu time     50.3389: real time     50.7259

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.8851501E-04  (-0.4139284E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4622587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423756      0.000000     -0.673722 electrons x Angstroem
 Tr[quadrupol]     -1431.192392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174604 eV
 added-field ion interaction         16.196066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19340E+00    rms(broyden)= 0.19340E+00
  rms(prec ) = 0.24958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2199
  4.2706  2.7464  2.7464  2.3017  3.3881  2.0355  2.2389  2.2389  2.2146  2.2146
  1.2422  1.4958  1.4958  0.9975  0.9975  0.8438  1.3547  1.3547  1.2498  1.2498
  0.8878  0.8878  1.2364  1.1133  1.0228  0.4389  0.4389  0.6141  0.6141  0.5341
  0.5341  0.5846  0.3906  0.2743  0.2743  0.0957  0.1204  0.0015  0.0399  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46599508
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.09996223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16938254
  PAW double counting   =     10801.55315520   -10826.42948244
  entropy T*S    EENTRO =        -0.01269765
  eigenvalues    EBANDS =     -1579.11396559
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40316429 eV

  energy without entropy =     -237.39046664  energy(sigma->0) =     -237.39681547


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




--------------------------------------- Iteration      1( 572)  ---------------------------------------


    POTLOK:  cpu time      1.9323: real time      1.9432
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.7898: real time     44.1139
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4673: real time      4.4929
    MIXING:  cpu time      0.2608: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time     50.4561: real time     50.8185

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4786004E-02  (-0.6078381E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4646907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427137      0.000000     -0.675322 electrons x Angstroem
 Tr[quadrupol]     -1430.811267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175434 eV
 added-field ion interaction         16.234531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18108E+00    rms(broyden)= 0.18108E+00
  rms(prec ) = 0.23555E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2271
  4.5025  2.6556  3.4059  2.6820  2.6820  1.6201  2.4374  2.4374  1.3414  1.3414
  1.9569  1.9569  1.5852  1.5852  1.0381  1.7880  0.8416  1.4424  1.4424  0.7025
  1.2407  1.2407  0.8987  0.8987  1.0098  0.8616  0.8616  0.5476  0.5476  0.5990
  0.4999  0.4999  0.2444  0.2965  0.2965  0.1011  0.1035  0.0495  0.0495  0.0024
  0.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50362927
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.12014107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16795319
  PAW double counting   =     10801.51756232   -10826.39373212
  entropy T*S    EENTRO =        -0.01235585
  eigenvalues    EBANDS =     -1580.12570481
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39837829 eV

  energy without entropy =     -237.38602243  energy(sigma->0) =     -237.39220036


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




--------------------------------------- Iteration      1( 573)  ---------------------------------------


    POTLOK:  cpu time      1.9314: real time      1.9421
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1261: real time     44.4533
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4897: real time      4.5162
    MIXING:  cpu time      0.2695: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     50.8225: real time     51.1884

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1186646E-01  (-0.4759377E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4603254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425471      0.000000     -0.674534 electrons x Angstroem
 Tr[quadrupol]     -1430.181969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175025 eV
 added-field ion interaction         16.215582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20123E+00    rms(broyden)= 0.20123E+00
  rms(prec ) = 0.25960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2493
  4.6638  2.6690  2.8204  2.8204  3.2416  2.4668  2.4668  2.6408  1.5209  1.4848
  1.4848  2.1930  1.4416  1.4416  0.9176  0.9176  0.8559  1.4900  1.4900  1.4017
  1.4017  1.1498  1.1498  1.0634  1.0634  0.5031  0.5031  0.3499  0.9231  0.6476
  0.6476  0.6324  0.5148  0.5148  0.0947  0.2474  0.2474  0.1426  0.1163  0.1163
  0.0010  0.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48508998
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.88340157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16879832
  PAW double counting   =     10801.64337372   -10826.51983113
  entropy T*S    EENTRO =        -0.01332055
  eigenvalues    EBANDS =     -1579.35536432
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41024475 eV

  energy without entropy =     -237.39692420  energy(sigma->0) =     -237.40358447


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




--------------------------------------- Iteration      1( 574)  ---------------------------------------


    POTLOK:  cpu time      1.9295: real time      1.9401
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7365: real time     48.0874
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4568: real time      4.4929
    MIXING:  cpu time      0.2802: real time      0.2823
    --------------------------------------------
      LOOP:  cpu time     54.4093: real time     54.8089

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4121710E-02  (-0.1548245E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4578737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425298      0.000000     -0.674452 electrons x Angstroem
 Tr[quadrupol]     -1429.943117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174982 eV
 added-field ion interaction         16.213608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21132E+00    rms(broyden)= 0.21132E+00
  rms(prec ) = 0.27245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2641
  4.7161  2.6544  2.8186  2.8186  2.7008  2.7008  2.7727  1.5346  1.5346  1.5400
  2.1947  2.1947  2.1235  1.2320  1.2320  1.4011  1.4011  0.8015  1.5954  1.3557
  1.3557  0.5890  0.5890  0.3553  0.3553  1.2821  1.0726  1.0726  1.0798  0.5912
  0.5912  0.7693  0.7693  0.5386  0.5386  0.5759  0.3162  0.3162  0.0914  0.1119
  0.0007  0.0193  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48315823
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.11146528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16901166
  PAW double counting   =     10801.67251066   -10826.54906475
  entropy T*S    EENTRO =        -0.01407578
  eigenvalues    EBANDS =     -1579.12885199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41436646 eV

  energy without entropy =     -237.40029067  energy(sigma->0) =     -237.40732857


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




--------------------------------------- Iteration      1( 575)  ---------------------------------------


    POTLOK:  cpu time      1.9288: real time      1.9402
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     38.9841: real time     39.2821
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4780: real time      4.5033
    MIXING:  cpu time      0.2901: real time      0.2921
    --------------------------------------------
      LOOP:  cpu time     45.6867: real time     46.0235

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2464554E-03  (-0.3630986E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4580247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425897      0.000000     -0.674735 electrons x Angstroem
 Tr[quadrupol]     -1429.894294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175129 eV
 added-field ion interaction         16.220424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21053E+00    rms(broyden)= 0.21053E+00
  rms(prec ) = 0.27151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2764
  4.6348  3.0132  3.0132  2.7147  2.7846  2.7846  1.7762  1.7762  2.5538  2.5538
  1.1693  1.1693  2.2770  1.0645  1.5417  1.5417  0.7557  1.6782  1.6782  1.0570
  1.0570  1.1962  1.1962  1.2540  1.2540  1.2900  1.1809  0.3243  0.3243  0.7912
  0.7912  0.5562  0.5562  0.5736  0.5736  0.5574  0.3715  0.2304  0.2304  0.0820
  0.1559  0.0006  0.0183  0.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48982726
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.00225200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16844207
  PAW double counting   =     10801.65092157   -10826.52743863
  entropy T*S    EENTRO =        -0.01403017
  eigenvalues    EBANDS =     -1579.24400091
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41412000 eV

  energy without entropy =     -237.40008983  energy(sigma->0) =     -237.40710492


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




--------------------------------------- Iteration      1( 576)  ---------------------------------------


    POTLOK:  cpu time      1.9290: real time      1.9456
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     37.1877: real time     37.4542
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4673: real time      4.4926
    MIXING:  cpu time      0.2723: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time     43.8623: real time     44.1723

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1705749E-03  (-0.6026940E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4581721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425209      0.000000     -0.674410 electrons x Angstroem
 Tr[quadrupol]     -1429.848615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174960 eV
 added-field ion interaction         16.212601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20999E+00    rms(broyden)= 0.20999E+00
  rms(prec ) = 0.27079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2751
  4.6717  3.2233  2.9337  2.9337  2.1470  2.1470  2.4248  2.4248  2.2425  2.2425
  1.4186  2.0440  1.5588  1.5588  1.6737  1.0171  1.0171  0.8394  0.6450  0.6450
  1.3663  1.0663  1.0663  1.0704  0.8288  0.8288  0.6673  0.6673  0.6752  0.6752
  0.5021  0.5021  0.3693  0.3693  0.2036  0.2036  0.0882  0.0054  0.0054  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48217306
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81135.12631102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16866185
  PAW double counting   =     10801.63896268   -10826.51548242
  entropy T*S    EENTRO =        -0.01399401
  eigenvalues    EBANDS =     -1579.11237038
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41394943 eV

  energy without entropy =     -237.39995542  energy(sigma->0) =     -237.40695242


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




--------------------------------------- Iteration      1( 577)  ---------------------------------------


    POTLOK:  cpu time      1.9304: real time      1.9430
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.2296: real time     45.6042
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4948: real time      4.5232
    MIXING:  cpu time      0.2605: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time     51.9212: real time     52.3382

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2238276E-01  (-0.1042318E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4386935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435070      0.000000     -0.679076 electrons x Angstroem
 Tr[quadrupol]     -1429.231926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177390 eV
 added-field ion interaction         16.324769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28693E+00    rms(broyden)= 0.28693E+00
  rms(prec ) = 0.37075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2766
  4.5022  2.6059  2.6059  3.0934  3.0934  3.0201  2.1523  2.0364  1.3974  2.0997
  2.0997  2.0504  1.5895  1.5895  1.0239  1.0239  1.6426  0.9198  0.7532  0.7532
  1.4000  1.4000  1.1240  1.1240  0.6794  0.6794  0.8885  0.8885  0.7100  0.7100
  0.5128  0.5128  0.4067  0.4067  0.1810  0.1810  0.2985  0.1342  0.0001  0.0137
  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.59191161
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.49706770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16547112
  PAW double counting   =     10801.37325837   -10826.24948691
  entropy T*S    EENTRO =        -0.01635194
  eigenvalues    EBANDS =     -1579.86847753
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43633218 eV

  energy without entropy =     -237.41998024  energy(sigma->0) =     -237.42815621


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




--------------------------------------- Iteration      1( 578)  ---------------------------------------


    POTLOK:  cpu time      1.9299: real time      1.9408
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.7779: real time     47.1499
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4599: real time      4.4870
    MIXING:  cpu time      0.2707: real time      0.2721
    --------------------------------------------
      LOOP:  cpu time     53.4444: real time     53.8559

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.5407823E-02  (-0.1663503E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4426926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.434643      0.000000     -0.678874 electrons x Angstroem
 Tr[quadrupol]     -1429.265733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177284 eV
 added-field ion interaction         16.319920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27175E+00    rms(broyden)= 0.27175E+00
  rms(prec ) = 0.35058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2985
  4.3081  2.7022  2.7022  3.1669  3.1669  2.1128  2.7109  1.7362  1.7362  2.1811
  2.1811  2.2561  1.4455  1.6211  1.6211  1.0817  1.0817  0.8795  1.6402  0.6916
  1.4261  1.4261  1.0999  1.0999  0.7875  0.7875  0.9448  0.9448  0.8967  0.6175
  0.6175  0.5297  0.5297  0.4602  0.4096  0.4096  0.1380  0.1380  0.1664  0.0001
  0.0417  0.0417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.58716848
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.27208364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16548937
  PAW double counting   =     10801.38733520   -10826.26358431
  entropy T*S    EENTRO =        -0.01638078
  eigenvalues    EBANDS =     -1580.08327948
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43092436 eV

  energy without entropy =     -237.41454358  energy(sigma->0) =     -237.42273397


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




--------------------------------------- Iteration      1( 579)  ---------------------------------------


    POTLOK:  cpu time      1.9335: real time      1.9447
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     43.7801: real time     44.1405
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4851: real time      4.5119
    MIXING:  cpu time      0.2797: real time      0.2810
    --------------------------------------------
      LOOP:  cpu time     50.4842: real time     50.8840

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.9540950E-02  (-0.2931422E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4513046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435567      0.000000     -0.679311 electrons x Angstroem
 Tr[quadrupol]     -1429.482595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177513 eV
 added-field ion interaction         16.330424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23768E+00    rms(broyden)= 0.23768E+00
  rms(prec ) = 0.30623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2944
  4.3816  2.3547  2.3547  3.3628  2.0221  2.2437  2.2437  2.7980  2.3211  2.3211
  1.4299  2.5853  2.2190  2.2190  1.1058  1.1058  0.9213  1.5712  1.5712  1.4274
  1.4274  1.2196  1.2196  0.6371  0.9268  0.9268  0.9920  0.8206  0.8206  0.7117
  0.4993  0.4993  0.5175  0.5175  0.3666  0.3666  0.1414  0.1414  0.0649  0.1910
  0.0042  0.0187  0.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.59744375
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.82806725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16470471
  PAW double counting   =     10801.46385283   -10826.34032647
  entropy T*S    EENTRO =        -0.01559623
  eigenvalues    EBANDS =     -1580.52780555
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42138341 eV

  energy without entropy =     -237.40578718  energy(sigma->0) =     -237.41358530


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




--------------------------------------- Iteration      1( 580)  ---------------------------------------


    POTLOK:  cpu time      1.9303: real time      1.9409
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     40.8114: real time     41.1041
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4609: real time      4.4852
    MIXING:  cpu time      0.2919: real time      0.2937
    --------------------------------------------
      LOOP:  cpu time     47.5020: real time     47.8316

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3589540E-03  (-0.1314028E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4516264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437565      0.000000     -0.680256 electrons x Angstroem
 Tr[quadrupol]     -1429.351078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178007 eV
 added-field ion interaction         16.353155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23606E+00    rms(broyden)= 0.23606E+00
  rms(prec ) = 0.30436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3035
  4.3791  2.5766  2.5766  3.3478  2.4485  2.4485  1.9256  2.9111  1.4410  2.6779
  2.1971  2.1971  2.3248  2.3248  0.9216  0.9816  0.9816  1.3245  1.3245  1.4043
  1.4043  1.5356  1.4438  0.5893  0.9904  0.9904  0.4048  0.4048  0.8619  0.8619
  0.8863  0.8239  0.4932  0.4932  0.5892  0.5892  0.4609  0.2793  0.2793  0.0998
  0.0998  0.0029  0.0269  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61968046
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.60568159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16492944
  PAW double counting   =     10801.52171531   -10826.39832108
  entropy T*S    EENTRO =        -0.01558717
  eigenvalues    EBANDS =     -1580.77217062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42102446 eV

  energy without entropy =     -237.40543728  energy(sigma->0) =     -237.41323087


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




--------------------------------------- Iteration      1( 581)  ---------------------------------------


    POTLOK:  cpu time      1.9284: real time      1.9390
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.5324: real time     40.8293
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4915: real time      4.5177
    MIXING:  cpu time      0.2723: real time      0.2737
    --------------------------------------------
      LOOP:  cpu time     47.2307: real time     47.5658

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2468016E-03  (-0.2815560E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4518511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437587      0.000000     -0.680267 electrons x Angstroem
 Tr[quadrupol]     -1429.345759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178013 eV
 added-field ion interaction         16.353405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23517E+00    rms(broyden)= 0.23517E+00
  rms(prec ) = 0.30319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2863
  4.4465  2.2471  2.9451  2.9451  3.2181  3.0096  1.7611  1.5602  1.5602  2.4207
  2.4207  2.3892  2.3892  0.8225  0.8225  1.5873  1.1172  1.1172  1.2413  1.2413
  1.2327  1.1289  1.1289  0.3177  0.3842  0.3842  0.8456  0.8456  0.7107  0.7107
  0.5231  0.4907  0.4907  0.3630  0.3630  0.1143  0.1143  0.0249  0.0151  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61992519
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.59341420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16495163
  PAW double counting   =     10801.52525341   -10826.40186631
  entropy T*S    EENTRO =        -0.01554853
  eigenvalues    EBANDS =     -1580.78448965
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42077765 eV

  energy without entropy =     -237.40522912  energy(sigma->0) =     -237.41300339


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




--------------------------------------- Iteration      1( 582)  ---------------------------------------


    POTLOK:  cpu time      1.9297: real time      1.9403
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.9697: real time     45.3293
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4641: real time      4.4935
    MIXING:  cpu time      0.2619: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time     51.6317: real time     52.0325

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1908850E-02  (-0.6844029E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4521313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442204      0.000000     -0.682452 electrons x Angstroem
 Tr[quadrupol]     -1428.300997

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179158 eV
 added-field ion interaction         16.405923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23396E+00    rms(broyden)= 0.23396E+00
  rms(prec ) = 0.30154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2960
  4.0916  2.6969  3.3004  2.5776  2.5776  2.9950  1.7885  1.6966  1.6966  2.5366
  2.5366  2.4367  2.4367  1.5937  1.5937  0.7699  0.7699  1.1411  1.1411  1.4833
  1.4833  0.7394  0.7394  1.1198  1.1198  0.3708  0.7348  0.7348  0.7926  0.7926
  0.5386  0.5386  0.5261  0.3697  0.1779  0.1225  0.1225  0.2025  0.0326  0.0004
  0.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67129796
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.78715494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16282574
  PAW double counting   =     10801.31896552   -10826.19556877
  entropy T*S    EENTRO =        -0.01554792
  eigenvalues    EBANDS =     -1581.63809719
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41886880 eV

  energy without entropy =     -237.40332088  energy(sigma->0) =     -237.41109484


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




--------------------------------------- Iteration      1( 583)  ---------------------------------------


    POTLOK:  cpu time      1.9305: real time      1.9409
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.4474: real time     46.0604
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4711: real time      4.4968
    MIXING:  cpu time      0.2690: real time      0.2703
    --------------------------------------------
      LOOP:  cpu time     52.1238: real time     52.7742

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3502182E-02  (-0.2157543E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4552238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439104      0.000000     -0.680985 electrons x Angstroem
 Tr[quadrupol]     -1427.306925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178388 eV
 added-field ion interaction         16.370658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22151E+00    rms(broyden)= 0.22151E+00
  rms(prec ) = 0.28563E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  4.5254  2.8151  3.6126  2.1130  2.6224  2.6224  3.0669  1.7750  1.7750  2.4758
  2.4758  2.4511  2.4511  1.8026  1.8026  1.0239  0.7734  1.4752  1.4752  0.5834
  0.5097  0.5097  1.0608  1.0608  1.1570  0.9413  0.9128  0.9128  0.5738  0.5738
  0.6862  0.6862  0.5152  0.5152  0.5468  0.4013  0.1200  0.1200  0.2053  0.0013
  0.0368  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63680279
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.02315668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16316124
  PAW double counting   =     10801.31496103   -10826.19172427
  entropy T*S    EENTRO =        -0.01492286
  eigenvalues    EBANDS =     -1581.36489867
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41536662 eV

  energy without entropy =     -237.40044376  energy(sigma->0) =     -237.40790519


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




--------------------------------------- Iteration      1( 584)  ---------------------------------------


    POTLOK:  cpu time      1.9325: real time      1.9429
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     38.9627: real time     39.2524
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4671: real time      4.4918
    MIXING:  cpu time      0.2822: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     45.6504: real time     45.9767

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1236251E-02  (-0.1106246E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4559972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437521      0.000000     -0.680236 electrons x Angstroem
 Tr[quadrupol]     -1426.696777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177996 eV
 added-field ion interaction         16.352658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21875E+00    rms(broyden)= 0.21875E+00
  rms(prec ) = 0.28177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3416
  4.7815  2.8091  3.6040  3.0779  3.0779  2.3570  3.0122  1.7350  1.7350  2.4494
  2.4494  2.1681  2.1681  1.8387  1.8387  1.0516  0.9715  0.9715  0.8124  1.4890
  1.4890  0.4924  1.0497  1.0497  1.0994  0.9414  0.8855  0.8855  0.7235  0.7235
  0.5828  0.5828  0.1231  0.1231  0.3123  0.3123  0.2246  0.0017  0.0233  0.0444
  0.5451  0.5451  0.5298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61919396
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.16750487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16394806
  PAW double counting   =     10801.32780170   -10826.20465546
  entropy T*S    EENTRO =        -0.01471893
  eigenvalues    EBANDS =     -1581.20260564
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41413037 eV

  energy without entropy =     -237.39941144  energy(sigma->0) =     -237.40677091


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




--------------------------------------- Iteration      1( 585)  ---------------------------------------


    POTLOK:  cpu time      1.9389: real time      1.9499
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     37.4872: real time     37.7811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4975: real time      4.5236
    MIXING:  cpu time      0.2898: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     44.2193: real time     44.5525

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1770576E-02  (-0.8069357E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4545764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438401      0.000000     -0.680652 electrons x Angstroem
 Tr[quadrupol]     -1427.157438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178214 eV
 added-field ion interaction         16.362660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22437E+00    rms(broyden)= 0.22437E+00
  rms(prec ) = 0.28911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3593
  4.7893  3.2993  2.4962  3.5342  3.5342  3.1381  3.1381  1.7233  1.7233  1.6743
  2.5891  2.5891  1.9591  1.9591  1.8486  1.8486  1.4780  1.4780  0.7426  0.9155
  0.9155  0.4894  0.5172  0.5172  1.1338  1.1338  0.9727  0.9727  0.8818  0.8818
  0.7171  0.7171  0.1572  0.1572  0.6188  0.5577  0.5577  0.4973  0.4565  0.3287
  0.0981  0.0015  0.0350  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62897900
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.17077166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16344338
  PAW double counting   =     10801.32957845   -10826.20641493
  entropy T*S    EENTRO =        -0.01505851
  eigenvalues    EBANDS =     -1581.21006747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41590095 eV

  energy without entropy =     -237.40084243  energy(sigma->0) =     -237.40837169


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




--------------------------------------- Iteration      1( 586)  ---------------------------------------


    POTLOK:  cpu time      1.9313: real time      1.9418
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.2609: real time     39.5521
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4694: real time      4.4948
    MIXING:  cpu time      0.2724: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time     45.9399: real time     46.2685

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2852496E-02  (-0.5481273E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4518727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439827      0.000000     -0.681327 electrons x Angstroem
 Tr[quadrupol]     -1427.038827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178568 eV
 added-field ion interaction         16.378892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23492E+00    rms(broyden)= 0.23492E+00
  rms(prec ) = 0.30295E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3935
  4.9624  3.8491  4.0636  2.3712  2.9090  2.9090  1.7965  1.7965  2.9085  2.9085
  2.4724  2.1936  2.1936  0.7642  0.7642  1.5504  1.5504  0.6348  1.3059  1.2775
  1.2775  0.3689  1.0051  1.0051  0.8047  0.8047  0.8081  0.8081  0.6935  0.6935
  0.2860  0.2860  0.4813  0.3504  0.3504  0.2906  0.0214  0.0020  0.1605  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64485672
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.11873787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16342847
  PAW double counting   =     10801.30972224   -10826.18653268
  entropy T*S    EENTRO =        -0.01560623
  eigenvalues    EBANDS =     -1581.28029489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41875344 eV

  energy without entropy =     -237.40314721  energy(sigma->0) =     -237.41095033


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




--------------------------------------- Iteration      1( 587)  ---------------------------------------


    POTLOK:  cpu time      1.9309: real time      1.9413
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.7030: real time     45.0233
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4786: real time      4.5091
    MIXING:  cpu time      0.2597: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time     51.3780: real time     51.7412

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2880951E-01  (-0.4192384E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4326130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442953      0.000000     -0.682806 electrons x Angstroem
 Tr[quadrupol]     -1428.774255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179344 eV
 added-field ion interaction         16.414446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31254E+00    rms(broyden)= 0.31254E+00
  rms(prec ) = 0.40285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4044
  4.9601  3.7772  4.2902  3.2088  3.2088  2.3616  1.9112  1.9112  2.9380  2.7232
  2.1945  2.1945  2.1951  1.6820  1.6820  1.3270  1.3270  0.6625  0.6625  0.6811
  0.5664  0.5664  1.3650  1.0068  1.0068  0.9165  0.8381  0.8381  0.6917  0.6917
  0.7025  0.7025  0.6175  0.2440  0.2440  0.0007  0.0512  0.0512  0.1090  0.2362
  0.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67963440
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.78089597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16456196
  PAW double counting   =     10801.01854925   -10825.89521183
  entropy T*S    EENTRO =        -0.01621739
  eigenvalues    EBANDS =     -1580.68239417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44756295 eV

  energy without entropy =     -237.43134556  energy(sigma->0) =     -237.43945425


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




--------------------------------------- Iteration      1( 588)  ---------------------------------------


    POTLOK:  cpu time      1.9300: real time      1.9408
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.7631: real time     50.1502
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4729: real time      4.4999
    MIXING:  cpu time      0.2717: real time      0.2735
    --------------------------------------------
      LOOP:  cpu time     56.4435: real time     56.8703

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8974210E-02  (-0.2913351E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4364324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440304      0.000000     -0.681553 electrons x Angstroem
 Tr[quadrupol]     -1429.246020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178686 eV
 added-field ion interaction         16.384318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29771E+00    rms(broyden)= 0.29771E+00
  rms(prec ) = 0.38342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3885
  4.9283  3.5397  4.2810  3.3928  3.3928  2.2178  1.8272  1.8272  2.9586  2.6665
  2.2653  2.2041  2.2041  0.9479  1.6844  1.6844  0.7171  0.7171  1.3246  1.3246
  1.3651  0.5335  1.0198  1.0198  0.4582  0.4582  0.9242  0.8729  0.8729  0.7641
  0.7641  0.6803  0.6803  0.5689  0.2678  0.2678  0.2585  0.2585  0.0977  0.0005
  0.0391  0.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65016430
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.82688004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16594966
  PAW double counting   =     10800.99803720   -10825.87458456
  entropy T*S    EENTRO =        -0.01660717
  eigenvalues    EBANDS =     -1580.59907893
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43858874 eV

  energy without entropy =     -237.42198157  energy(sigma->0) =     -237.43028516


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




--------------------------------------- Iteration      1( 589)  ---------------------------------------


    POTLOK:  cpu time      1.9353: real time      1.9463
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.3815: real time     39.6998
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4800: real time      4.5108
    MIXING:  cpu time      0.2818: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time     46.0847: real time     46.4463

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3229642E-02  (-0.4914352E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4388475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437463      0.000000     -0.680208 electrons x Angstroem
 Tr[quadrupol]     -1429.573235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177982 eV
 added-field ion interaction         16.351993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28748E+00    rms(broyden)= 0.28748E+00
  rms(prec ) = 0.37068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4018
  5.0124  3.4728  4.2881  3.6263  3.6263  2.3405  1.8384  1.8384  2.9105  2.7362
  1.2552  2.2812  1.9353  1.9353  1.9178  1.9178  1.3525  1.3525  0.6702  0.6702
  0.6033  1.3742  0.9939  0.9939  0.4325  0.4325  1.0112  1.0112  0.9294  0.8183
  0.8183  0.5832  0.5832  0.7052  0.5794  0.5794  0.2966  0.1912  0.1912  0.0003
  0.0425  0.0425  0.0844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61854399
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.25265970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16715039
  PAW double counting   =     10800.98121344   -10825.85785110
  entropy T*S    EENTRO =        -0.01667476
  eigenvalues    EBANDS =     -1580.13949215
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43535910 eV

  energy without entropy =     -237.41868434  energy(sigma->0) =     -237.42702172


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




--------------------------------------- Iteration      1( 590)  ---------------------------------------


    POTLOK:  cpu time      1.9304: real time      1.9413
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     37.4417: real time     37.7249
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4596: real time      4.4897
    MIXING:  cpu time      0.2995: real time      0.3010
    --------------------------------------------
      LOOP:  cpu time     44.1371: real time     44.4627

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.9053987E-03  (-0.4056792E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4382390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438101      0.000000     -0.680510 electrons x Angstroem
 Tr[quadrupol]     -1429.434567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178140 eV
 added-field ion interaction         16.359254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28974E+00    rms(broyden)= 0.28974E+00
  rms(prec ) = 0.37370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4003
  4.9927  4.2913  3.4713  3.6274  3.6274  2.7851  2.7851  1.8832  1.8832  1.9920
  1.9920  2.0709  2.0709  2.1457  1.9442  1.9442  1.3533  1.3533  0.6385  0.6385
  0.5420  0.5420  1.3774  1.0363  1.0363  0.4236  1.0797  1.0797  0.8872  0.8872
  0.8930  0.0731  0.0012  0.0337  0.0891  0.2207  0.2207  0.6107  0.6107  0.2301
  0.3303  0.6056  0.6056  0.7055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62564723
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.16528463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16671419
  PAW double counting   =     10800.97412252   -10825.85079081
  entropy T*S    EENTRO =        -0.01664794
  eigenvalues    EBANDS =     -1580.23443586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43626450 eV

  energy without entropy =     -237.41961655  energy(sigma->0) =     -237.42794052


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




--------------------------------------- Iteration      1( 591)  ---------------------------------------


    POTLOK:  cpu time      1.9313: real time      1.9424
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     38.6661: real time     38.9661
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4922: real time      4.5200
    MIXING:  cpu time      0.2731: real time      0.2747
    --------------------------------------------
      LOOP:  cpu time     45.3686: real time     45.7089

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2020826E-02  (-0.8472801E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4368999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438693      0.000000     -0.680790 electrons x Angstroem
 Tr[quadrupol]     -1429.270706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178287 eV
 added-field ion interaction         16.365991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29549E+00    rms(broyden)= 0.29549E+00
  rms(prec ) = 0.38089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4656
  5.0747  4.5866  3.5321  3.0683  3.5242  3.5242  1.9129  1.9129  2.9780  2.6374
  2.6374  1.1549  2.1981  1.8874  0.6821  0.6821  1.4908  1.4908  1.5789  1.5789
  0.4550  0.4523  0.4523  1.0173  1.0173  0.9671  0.6960  0.6960  0.8703  0.8703
  0.4113  0.4113  0.6677  0.5227  0.5227  0.0004  0.0092  0.1804  0.1804  0.0895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63223704
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.08996699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16703981
  PAW double counting   =     10800.99146128   -10825.86814001
  entropy T*S    EENTRO =        -0.01661985
  eigenvalues    EBANDS =     -1580.31870740
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43828532 eV

  energy without entropy =     -237.42166547  energy(sigma->0) =     -237.42997540


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




--------------------------------------- Iteration      1( 592)  ---------------------------------------


    POTLOK:  cpu time      1.9337: real time      1.9440
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     43.8083: real time     44.1303
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4660: real time      4.4910
    MIXING:  cpu time      0.2630: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time     50.4769: real time     50.8355

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5075361E-02  (-0.3468322E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4337038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.436167      0.000000     -0.679595 electrons x Angstroem
 Tr[quadrupol]     -1428.070431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177661 eV
 added-field ion interaction         16.337251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31148E+00    rms(broyden)= 0.31148E+00
  rms(prec ) = 0.39970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4550
  5.2196  4.6502  3.5216  3.0142  3.6047  3.6047  3.0387  1.9057  1.9057  2.5865
  2.5865  1.1430  1.9673  1.9673  0.8634  0.8634  1.5492  1.5492  1.6636  0.6043
  0.5428  0.5428  1.2986  1.0964  1.0964  0.6915  0.6915  0.8890  0.8890  0.8776
  0.3336  0.3336  0.0629  0.0629  0.0016  0.0603  0.1964  0.6866  0.5543  0.5543
  0.3824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60412275
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.19607469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17469340
  PAW double counting   =     10801.55263221   -10826.42969786
  entropy T*S    EENTRO =        -0.01653189
  eigenvalues    EBANDS =     -1580.19691540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44336068 eV

  energy without entropy =     -237.42682879  energy(sigma->0) =     -237.43509474


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




--------------------------------------- Iteration      1( 593)  ---------------------------------------


    POTLOK:  cpu time      1.9413: real time      1.9518
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.3223: real time     48.7095
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4954: real time      4.5259
    MIXING:  cpu time      0.2699: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time     55.0358: real time     55.4654

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2042421E-02  (-0.2158295E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4328043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437295      0.000000     -0.680129 electrons x Angstroem
 Tr[quadrupol]     -1428.317336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177940 eV
 added-field ion interaction         16.350081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31509E+00    rms(broyden)= 0.31509E+00
  rms(prec ) = 0.40438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  5.2063  4.7404  3.5323  3.0110  3.5598  3.1973  3.1973  1.9737  1.9737  2.6433
  2.6433  1.3256  2.3897  0.9372  0.9372  1.6022  1.6022  1.7238  0.6227  0.5451
  0.5451  1.3536  1.3219  1.1002  1.1002  1.0045  1.0045  0.7139  0.7139  0.8242
  0.6722  0.6722  0.6868  0.4654  0.4654  0.1671  0.1671  0.2146  0.0001  0.0273
  0.0668  0.1534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61667304
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.21588075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17413057
  PAW double counting   =     10801.51209469   -10826.38917500
  entropy T*S    EENTRO =        -0.01644523
  eigenvalues    EBANDS =     -1580.19121123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44540310 eV

  energy without entropy =     -237.42895788  energy(sigma->0) =     -237.43718049


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




--------------------------------------- Iteration      1( 594)  ---------------------------------------


    POTLOK:  cpu time      1.9335: real time      1.9439
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.8746: real time     43.2148
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4607: real time      4.4862
    MIXING:  cpu time      0.2811: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     49.5559: real time     49.9335

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6540694E-02  (-0.5639308E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4304621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438520      0.000000     -0.680708 electrons x Angstroem
 Tr[quadrupol]     -1428.842888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178244 eV
 added-field ion interaction         16.364017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32572E+00    rms(broyden)= 0.32572E+00
  rms(prec ) = 0.41744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  5.0137  4.3701  5.0407  2.8964  3.5914  2.1827  2.1827  3.0203  3.0203  1.8033
  2.6182  2.6182  2.3898  0.8921  0.8921  1.7176  1.7176  1.7834  0.6353  1.2444
  1.2444  0.4147  0.4983  0.4983  1.2514  1.2514  0.3350  0.3350  0.7452  0.7452
  0.6275  0.6275  0.9199  0.9199  0.8283  0.8283  0.6986  0.5360  0.2169  0.2169
  0.0027  0.0094  0.0722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63030573
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.35511998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17708764
  PAW double counting   =     10801.80300822   -10826.68042710
  entropy T*S    EENTRO =        -0.01613639
  eigenvalues    EBANDS =     -1580.07507271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45194380 eV

  energy without entropy =     -237.43580741  energy(sigma->0) =     -237.44387560


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




--------------------------------------- Iteration      1( 595)  ---------------------------------------


    POTLOK:  cpu time      1.9340: real time      1.9443
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.0381: real time     45.3839
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4859: real time      4.5131
    MIXING:  cpu time      0.2867: real time      0.2901
    --------------------------------------------
      LOOP:  cpu time     51.7507: real time     52.1374

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1067085E-01  (-0.1683757E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4347536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437576      0.000000     -0.680262 electrons x Angstroem
 Tr[quadrupol]     -1428.899403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178010 eV
 added-field ion interaction         16.353280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30720E+00    rms(broyden)= 0.30720E+00
  rms(prec ) = 0.39447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4703
  4.7363  4.7363  4.2212  4.2212  2.9940  3.9313  2.1637  1.9219  1.9219  2.9030
  2.5086  2.5086  2.4129  1.8980  1.5631  1.5631  0.9145  1.5238  1.5238  0.6697
  0.6697  0.5541  1.3268  1.2578  0.3481  0.3481  1.0684  1.0684  0.7076  0.7076
  0.8995  0.7458  0.7458  0.7309  0.6412  0.6412  0.2983  0.2983  0.0490  0.0008
  0.0480  0.2502  0.2502  0.2025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61980281
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81134.15676177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17825422
  PAW double counting   =     10801.85965537   -10826.73713991
  entropy T*S    EENTRO =        -0.01653607
  eigenvalues    EBANDS =     -1580.25295840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44127295 eV

  energy without entropy =     -237.42473688  energy(sigma->0) =     -237.43300491


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




--------------------------------------- Iteration      1( 596)  ---------------------------------------


    POTLOK:  cpu time      1.9376: real time      1.9531
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.8869: real time     46.2389
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4615: real time      4.4893
    MIXING:  cpu time      0.2729: real time      0.2742
    --------------------------------------------
      LOOP:  cpu time     52.5651: real time     52.9616

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1006598E-01  (-0.1487108E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4305175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445048      0.000000     -0.683798 electrons x Angstroem
 Tr[quadrupol]     -1427.345276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179865 eV
 added-field ion interaction         16.438281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32593E+00    rms(broyden)= 0.32593E+00
  rms(prec ) = 0.41787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4384
  4.9165  4.9165  4.8805  4.2463  4.2463  1.7808  1.7808  2.1938  2.1938  2.2590
  2.0154  2.0154  1.1758  1.1758  1.4561  1.4561  1.5362  1.5362  0.8782  0.8782
  0.5093  0.5093  1.1331  0.8291  0.8291  0.8764  0.8000  0.8000  0.6059  0.6059
  0.6613  0.5675  0.1645  0.2179  0.2179  0.2680  0.1857  0.1857  0.0004  0.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70294883
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81133.33527178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18042155
  PAW double counting   =     10802.06512297   -10826.94325192
  entropy T*S    EENTRO =        -0.01618101
  eigenvalues    EBANDS =     -1581.16953837
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45133892 eV

  energy without entropy =     -237.43515791  energy(sigma->0) =     -237.44324842


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




--------------------------------------- Iteration      1( 597)  ---------------------------------------


    POTLOK:  cpu time      1.9375: real time      1.9476
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     46.4819: real time     46.8689
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4957: real time      4.5240
    MIXING:  cpu time      0.2618: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time     53.1840: real time     53.6108

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.7987891E-02  (-0.3562338E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4319745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446090      0.000000     -0.684291 electrons x Angstroem
 Tr[quadrupol]     -1428.520010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180125 eV
 added-field ion interaction         16.450132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31730E+00    rms(broyden)= 0.31730E+00
  rms(prec ) = 0.40898E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  4.6834  4.6834  4.8595  4.2546  4.2546  1.6704  1.6704  1.6242  2.0891  2.0891
  2.2166  2.0853  2.0853  1.8011  1.8011  0.9755  0.9755  1.0135  1.0135  1.4076
  1.4076  0.3350  0.3350  0.9288  0.9288  0.0906  0.0906  0.0259  0.0014  0.2994
  0.2994  0.9115  0.9115  0.6407  0.6407  0.8260  0.7506  0.6279  0.3805  0.2301
  0.2740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71453981
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.89751095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18523431
  PAW double counting   =     10802.40158059   -10827.28007249
  entropy T*S    EENTRO =        -0.01587843
  eigenvalues    EBANDS =     -1581.63163045
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45932681 eV

  energy without entropy =     -237.44344838  energy(sigma->0) =     -237.45138760


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




--------------------------------------- Iteration      1( 598)  ---------------------------------------


    POTLOK:  cpu time      1.9398: real time      1.9502
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.5402: real time     49.9182
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4606: real time      4.4880
    MIXING:  cpu time      0.2700: real time      0.2719
    --------------------------------------------
      LOOP:  cpu time     56.2167: real time     56.6343

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2826228E-02  (-0.3720085E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4328053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447834      0.000000     -0.685116 electrons x Angstroem
 Tr[quadrupol]     -1428.505233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180559 eV
 added-field ion interaction         16.469967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31253E+00    rms(broyden)= 0.31253E+00
  rms(prec ) = 0.40371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4236
  4.5892  4.5892  4.8357  4.8357  4.0300  1.6603  1.6420  1.6420  2.3088  2.3088
  2.0856  2.0856  1.7859  1.7859  1.7072  1.7072  0.9761  0.9761  1.4618  1.4618
  0.9007  0.9007  0.8609  0.8609  0.3272  0.3272  0.8060  0.8060  0.2910  0.2910
  0.0339  0.0009  0.0882  0.0882  0.8659  0.7744  0.7744  0.1783  0.3075  0.7508
  0.5405  0.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73394063
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.37263868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18767788
  PAW double counting   =     10802.46973675   -10827.34829116
  entropy T*S    EENTRO =        -0.01581125
  eigenvalues    EBANDS =     -1582.17552556
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45650059 eV

  energy without entropy =     -237.44068934  energy(sigma->0) =     -237.44859496


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




--------------------------------------- Iteration      1( 599)  ---------------------------------------


    POTLOK:  cpu time      1.9415: real time      1.9525
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     44.0989: real time     44.4557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4630: real time      4.5051
    MIXING:  cpu time      0.2803: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     50.7903: real time     51.2016

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.5970438E-02  (-0.1128315E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4315851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449687      0.000000     -0.685993 electrons x Angstroem
 Tr[quadrupol]     -1429.137194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181022 eV
 added-field ion interaction         16.491048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31937E+00    rms(broyden)= 0.31937E+00
  rms(prec ) = 0.41127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4052
  4.5816  4.5816  4.6555  4.6555  4.0256  1.7302  1.7302  1.6448  2.3988  2.3988
  2.0232  2.0232  1.8746  1.8746  1.0595  1.0595  1.6279  1.6279  1.4383  1.4383
  0.8709  0.8709  0.8952  0.8952  0.3095  0.3097  0.3097  0.7286  0.7286  0.8486
  0.8486  0.0449  0.0008  0.0731  0.0731  0.2111  0.2111  0.7867  0.7867  0.4929
  0.4929  0.6461  0.5395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75455912
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.46660611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18779001
  PAW double counting   =     10802.42711247   -10827.30572001
  entropy T*S    EENTRO =        -0.01592268
  eigenvalues    EBANDS =     -1582.10809463
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46247102 eV

  energy without entropy =     -237.44654835  energy(sigma->0) =     -237.45450969


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




--------------------------------------- Iteration      1( 600)  ---------------------------------------


    POTLOK:  cpu time      1.9339: real time      1.9453
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.8966: real time     46.2579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     47.8362: real time     48.2090

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1054639E-02  (-0.6479548E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4315851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448695      0.000000     -0.685523 electrons x Angstroem
 Tr[quadrupol]     -1428.911731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180774 eV
 added-field ion interaction         16.479761 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74351954
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.22853215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18558292
  PAW double counting   =     10802.46685000   -10827.34516747
  entropy T*S    EENTRO =        -0.01590582
  eigenvalues    EBANDS =     -1582.33217421
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46141639 eV

  energy without entropy =     -237.44551056  energy(sigma->0) =     -237.45346348


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




 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 -64.0506       2 -61.5738       3 -59.3810       4 -60.0910       5 -60.8643
       6 -62.2090       7 -64.2015       8 -57.9317       9 -63.0411      10 -56.8392
      11 -57.0615      12 -58.7573      13 -44.8616      14 -46.9347      15 -45.6113
      16 -43.4149      17 -48.2671      18 -40.9006      19 -44.1028      20 -41.9049
      21 -41.1641      22 -48.4937      23 -46.2200      24 -42.7317      25 -75.7785
      26 -76.6509      27 -73.6751      28 -74.4497      29 -77.5294      30 -72.9688
      31 -72.3356      32 -71.4984      33 -70.6324      34 -70.5039      35 -75.1596
      36 -77.6776
 
 
 
 E-fermi :  -5.3878     XC(G=0):  -1.9113     alpha+bet : -0.9672

 Fermi energy:        -5.3878404760

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7826      2.00000
      2     -26.6484      2.00000
      3     -25.7866      2.00000
      4     -24.9146      2.00000
      5     -24.2914      2.00000
      6     -23.5854      2.00000
      7     -22.8077      2.00000
      8     -22.1017      2.00000
      9     -21.4806      2.00000
     10     -20.6124      2.00000
     11     -19.7791      2.00000
     12     -19.5780      2.00000
     13     -18.6500      2.00000
     14     -18.4392      2.00000
     15     -17.4189      2.00000
     16     -16.7008      2.00000
     17     -16.0874      2.00000
     18     -15.3479      2.00000
     19     -14.5881      2.00000
     20     -13.8949      2.00000
     21     -13.2194      2.00000
     22     -13.1787      2.00000
     23     -12.9636      2.00000
     24     -12.8611      2.00000
     25     -12.6900      2.00000
     26     -12.5795      2.00000
     27     -12.5120      2.00000
     28     -12.3961      2.00000
     29     -11.9935      2.00000
     30     -11.7652      2.00000
     31     -11.7575      2.00000
     32     -11.6159      2.00000
     33     -11.3229      2.00000
     34     -11.1824      2.00000
     35     -10.9081      2.00000
     36     -10.8869      2.00000
     37     -10.4918      2.00000
     38     -10.2735      2.00000
     39     -10.2488      2.00000
     40      -9.7963      2.00000
     41      -9.5657      2.00000
     42      -9.5423      2.00000
     43      -9.0475      2.00000
     44      -8.7882      2.00000
     45      -8.7707      2.00000
     46      -8.3139      2.00000
     47      -8.0891      2.00000
     48      -8.0644      2.00000
     49      -7.6527      2.00000
     50      -7.4690      2.00000
     51      -7.4274      2.00000
     52      -6.9282      2.00000
     53      -6.6243      2.00000
     54      -6.5363      2.00000
     55      -5.8846      2.00000
     56      -5.7617      2.00000
     57      -5.7462      2.00000
     58      -5.7186      2.00000
     59      -5.4910      2.00000
     60      -5.4130      1.92509
     61      -5.3890      1.06467
     62      -5.3750      0.36298
     63      -4.9631      0.00000
     64      -4.9260      0.00000
     65      -4.7255      0.00000
     66      -4.6800      0.00000
     67      -4.4420      0.00000
     68      -4.3297      0.00000
     69      -4.1369      0.00000
     70      -4.1106      0.00000
     71      -3.7904      0.00000
     72      -3.5677      0.00000
     73      -3.5663      0.00000
     74      -3.3704      0.00000
     75      -3.3180      0.00000
     76      -3.1179      0.00000
     77      -3.0495      0.00000
     78      -2.8928      0.00000
     79      -2.7149      0.00000
     80      -2.7078      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7825      2.00000
      2     -26.6485      2.00000
      3     -25.7865      2.00000
      4     -24.9146      2.00000
      5     -24.2914      2.00000
      6     -23.5854      2.00000
      7     -22.8077      2.00000
      8     -22.1017      2.00000
      9     -21.4805      2.00000
     10     -20.6124      2.00000
     11     -19.7792      2.00000
     12     -19.5779      2.00000
     13     -18.6500      2.00000
     14     -18.4392      2.00000
     15     -17.4190      2.00000
     16     -16.7007      2.00000
     17     -16.0875      2.00000
     18     -15.3482      2.00000
     19     -14.5884      2.00000
     20     -13.8954      2.00000
     21     -13.2205      2.00000
     22     -13.1732      2.00000
     23     -12.9712      2.00000
     24     -12.8578      2.00000
     25     -12.6879      2.00000
     26     -12.5747      2.00000
     27     -12.5176      2.00000
     28     -12.3966      2.00000
     29     -11.9964      2.00000
     30     -11.7624      2.00000
     31     -11.7552      2.00000
     32     -11.6157      2.00000
     33     -11.3242      2.00000
     34     -11.1838      2.00000
     35     -10.9073      2.00000
     36     -10.8870      2.00000
     37     -10.4926      2.00000
     38     -10.2722      2.00000
     39     -10.2488      2.00000
     40      -9.7973      2.00000
     41      -9.5647      2.00000
     42      -9.5419      2.00000
     43      -9.0481      2.00000
     44      -8.7878      2.00000
     45      -8.7706      2.00000
     46      -8.3145      2.00000
     47      -8.0888      2.00000
     48      -8.0644      2.00000
     49      -7.6557      2.00000
     50      -7.4658      2.00000
     51      -7.4269      2.00000
     52      -6.9303      2.00000
     53      -6.6221      2.00000
     54      -6.5361      2.00000
     55      -5.8811      2.00000
     56      -5.7472      2.00000
     57      -5.7212      2.00000
     58      -5.6974      2.00000
     59      -5.4906      2.00000
     60      -5.4150      1.94548
     61      -5.3950      1.38937
     62      -5.3870      0.95211
     63      -4.9595      0.00000
     64      -4.9486      0.00000
     65      -4.7423      0.00000
     66      -4.6658      0.00000
     67      -4.5186      0.00000
     68      -4.4309      0.00000
     69      -4.2470      0.00000
     70      -4.0796      0.00000
     71      -3.7187      0.00000
     72      -3.6022      0.00000
     73      -3.5667      0.00000
     74      -3.3995      0.00000
     75      -3.2521      0.00000
     76      -3.1748      0.00000
     77      -3.1220      0.00000
     78      -2.8553      0.00000
     79      -2.7038      0.00000
     80      -2.6792      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7823      2.00000
      2     -26.6487      2.00000
      3     -25.7865      2.00000
      4     -24.9146      2.00000
      5     -24.2914      2.00000
      6     -23.5854      2.00000
      7     -22.8077      2.00000
      8     -22.1017      2.00000
      9     -21.4805      2.00000
     10     -20.6124      2.00000
     11     -19.7794      2.00000
     12     -19.5777      2.00000
     13     -18.6499      2.00000
     14     -18.4392      2.00000
     15     -17.4190      2.00000
     16     -16.7004      2.00000
     17     -16.0878      2.00000
     18     -15.3487      2.00000
     19     -14.5890      2.00000
     20     -13.8961      2.00000
     21     -13.2225      2.00000
     22     -13.1628      2.00000
     23     -12.9844      2.00000
     24     -12.8521      2.00000
     25     -12.6843      2.00000
     26     -12.5671      2.00000
     27     -12.5270      2.00000
     28     -12.3973      2.00000
     29     -12.0011      2.00000
     30     -11.7582      2.00000
     31     -11.7515      2.00000
     32     -11.6154      2.00000
     33     -11.3263      2.00000
     34     -11.1859      2.00000
     35     -10.9060      2.00000
     36     -10.8872      2.00000
     37     -10.4937      2.00000
     38     -10.2698      2.00000
     39     -10.2487      2.00000
     40      -9.7990      2.00000
     41      -9.5630      2.00000
     42      -9.5411      2.00000
     43      -9.0490      2.00000
     44      -8.7872      2.00000
     45      -8.7703      2.00000
     46      -8.3155      2.00000
     47      -8.0882      2.00000
     48      -8.0644      2.00000
     49      -7.6607      2.00000
     50      -7.4605      2.00000
     51      -7.4260      2.00000
     52      -6.9337      2.00000
     53      -6.6185      2.00000
     54      -6.5358      2.00000
     55      -5.8752      2.00000
     56      -5.7488      2.00000
     57      -5.7256      2.00000
     58      -5.5083      2.00000
     59      -5.4899      2.00000
     60      -5.4268      1.99412
     61      -5.4183      1.96863
     62      -5.3838      0.77427
     63      -5.2063      0.00000
     64      -4.9528      0.00000
     65      -4.7672      0.00000
     66      -4.6119      0.00000
     67      -4.5286      0.00000
     68      -4.4155      0.00000
     69      -4.2859      0.00000
     70      -4.1270      0.00000
     71      -3.9412      0.00000
     72      -3.7029      0.00000
     73      -3.5673      0.00000
     74      -3.4696      0.00000
     75      -3.3040      0.00000
     76      -3.1485      0.00000
     77      -2.9621      0.00000
     78      -2.7208      0.00000
     79      -2.6974      0.00000
     80      -2.5240      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.7781      2.00000
      2     -26.6491      2.00000
      3     -25.7847      2.00000
      4     -24.9128      2.00000
      5     -24.2897      2.00000
      6     -23.5838      2.00000
      7     -22.8060      2.00000
      8     -22.1000      2.00000
      9     -21.4790      2.00000
     10     -20.6111      2.00000
     11     -19.7766      2.00000
     12     -19.5782      2.00000
     13     -18.6471      2.00000
     14     -18.4361      2.00000
     15     -17.4153      2.00000
     16     -16.6991      2.00000
     17     -16.0863      2.00000
     18     -15.3469      2.00000
     19     -14.5872      2.00000
     20     -13.8942      2.00000
     21     -13.2194      2.00000
     22     -13.1732      2.00000
     23     -12.9962      2.00000
     24     -12.9117      2.00000
     25     -12.7171      2.00000
     26     -12.5593      2.00000
     27     -12.5343      2.00000
     28     -12.3951      2.00000
     29     -11.9890      2.00000
     30     -11.7919      2.00000
     31     -11.7708      2.00000
     32     -11.6144      2.00000
     33     -11.3217      2.00000
     34     -11.1779      2.00000
     35     -10.9219      2.00000
     36     -10.9133      2.00000
     37     -10.4881      2.00000
     38     -10.2811      2.00000
     39     -10.2756      2.00000
     40      -9.7925      2.00000
     41      -9.5738      2.00000
     42      -9.5683      2.00000
     43      -9.0431      2.00000
     44      -8.8000      2.00000
     45      -8.7964      2.00000
     46      -8.3095      2.00000
     47      -8.0997      2.00000
     48      -8.0935      2.00000
     49      -7.6514      2.00000
     50      -7.4709      2.00000
     51      -7.4534      2.00000
     52      -6.9236      2.00000
     53      -6.6252      2.00000
     54      -6.5647      2.00000
     55      -5.9041      2.00000
     56      -5.7815      2.00000
     57      -5.7027      2.00000
     58      -5.4959      2.00000
     59      -5.4773      2.00000
     60      -5.4045      1.76194
     61      -5.3952      1.39651
     62      -5.2766      0.00000
     63      -4.9703      0.00000
     64      -4.8254      0.00000
     65      -4.6630      0.00000
     66      -4.6096      0.00000
     67      -4.5181      0.00000
     68      -4.1172      0.00000
     69      -3.9408      0.00000
     70      -3.8454      0.00000
     71      -3.6776      0.00000
     72      -3.5279      0.00000
     73      -3.3405      0.00000
     74      -3.1838      0.00000
     75      -3.1389      0.00000
     76      -2.8823      0.00000
     77      -2.7961      0.00000
     78      -2.7827      0.00000
     79      -2.7293      0.00000
     80      -2.4503      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.7780      2.00000
      2     -26.6492      2.00000
      3     -25.7847      2.00000
      4     -24.9128      2.00000
      5     -24.2898      2.00000
      6     -23.5838      2.00000
      7     -22.8060      2.00000
      8     -22.1000      2.00000
      9     -21.4790      2.00000
     10     -20.6111      2.00000
     11     -19.7766      2.00000
     12     -19.5781      2.00000
     13     -18.6469      2.00000
     14     -18.4361      2.00000
     15     -17.4156      2.00000
     16     -16.6991      2.00000
     17     -16.0863      2.00000
     18     -15.3471      2.00000
     19     -14.5874      2.00000
     20     -13.8944      2.00000
     21     -13.2195      2.00000
     22     -13.1680      2.00000
     23     -13.0001      2.00000
     24     -12.9123      2.00000
     25     -12.7171      2.00000
     26     -12.5586      2.00000
     27     -12.5338      2.00000
     28     -12.3955      2.00000
     29     -11.9886      2.00000
     30     -11.7934      2.00000
     31     -11.7697      2.00000
     32     -11.6142      2.00000
     33     -11.3223      2.00000
     34     -11.1775      2.00000
     35     -10.9239      2.00000
     36     -10.9119      2.00000
     37     -10.4873      2.00000
     38     -10.2819      2.00000
     39     -10.2758      2.00000
     40      -9.7916      2.00000
     41      -9.5746      2.00000
     42      -9.5682      2.00000
     43      -9.0421      2.00000
     44      -8.8023      2.00000
     45      -8.7951      2.00000
     46      -8.3085      2.00000
     47      -8.1002      2.00000
     48      -8.0942      2.00000
     49      -7.6517      2.00000
     50      -7.4698      2.00000
     51      -7.4542      2.00000
     52      -6.9239      2.00000
     53      -6.6248      2.00000
     54      -6.5639      2.00000
     55      -5.9041      2.00000
     56      -5.7809      2.00000
     57      -5.7037      2.00000
     58      -5.4788      2.00000
     59      -5.4316      1.99803
     60      -5.4033      1.72677
     61      -5.3954      1.40896
     62      -5.3008      0.00000
     63      -4.9454      0.00000
     64      -4.8356      0.00000
     65      -4.6841      0.00000
     66      -4.5973      0.00000
     67      -4.4995      0.00000
     68      -4.2598      0.00000
     69      -4.0767      0.00000
     70      -3.8409      0.00000
     71      -3.6731      0.00000
     72      -3.4713      0.00000
     73      -3.3853      0.00000
     74      -3.1890      0.00000
     75      -3.1104      0.00000
     76      -2.9235      0.00000
     77      -2.8978      0.00000
     78      -2.7729      0.00000
     79      -2.7123      0.00000
     80      -2.4260      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7778      2.00000
      2     -26.6494      2.00000
      3     -25.7847      2.00000
      4     -24.9128      2.00000
      5     -24.2898      2.00000
      6     -23.5838      2.00000
      7     -22.8060      2.00000
      8     -22.1000      2.00000
      9     -21.4790      2.00000
     10     -20.6111      2.00000
     11     -19.7767      2.00000
     12     -19.5780      2.00000
     13     -18.6467      2.00000
     14     -18.4360      2.00000
     15     -17.4160      2.00000
     16     -16.6992      2.00000
     17     -16.0865      2.00000
     18     -15.3474      2.00000
     19     -14.5876      2.00000
     20     -13.8948      2.00000
     21     -13.2205      2.00000
     22     -13.1584      2.00000
     23     -13.0068      2.00000
     24     -12.9127      2.00000
     25     -12.7185      2.00000
     26     -12.5596      2.00000
     27     -12.5302      2.00000
     28     -12.3960      2.00000
     29     -11.9888      2.00000
     30     -11.7936      2.00000
     31     -11.7696      2.00000
     32     -11.6138      2.00000
     33     -11.3233      2.00000
     34     -11.1769      2.00000
     35     -10.9268      2.00000
     36     -10.9099      2.00000
     37     -10.4861      2.00000
     38     -10.2830      2.00000
     39     -10.2760      2.00000
     40      -9.7905      2.00000
     41      -9.5749      2.00000
     42      -9.5689      2.00000
     43      -9.0408      2.00000
     44      -8.8048      2.00000
     45      -8.7940      2.00000
     46      -8.3072      2.00000
     47      -8.1023      2.00000
     48      -8.0938      2.00000
     49      -7.6524      2.00000
     50      -7.4677      2.00000
     51      -7.4557      2.00000
     52      -6.9246      2.00000
     53      -6.6243      2.00000
     54      -6.5623      2.00000
     55      -5.9046      2.00000
     56      -5.7798      2.00000
     57      -5.7053      2.00000
     58      -5.4810      2.00000
     59      -5.4037      1.73806
     60      -5.3937      1.32382
     61      -5.3334      0.00012
     62      -5.2425      0.00000
     63      -4.9406      0.00000
     64      -4.9089      0.00000
     65      -4.8543      0.00000
     66      -4.5836      0.00000
     67      -4.4441      0.00000
     68      -4.2685      0.00000
     69      -4.1027      0.00000
     70      -3.8675      0.00000
     71      -3.7183      0.00000
     72      -3.6650      0.00000
     73      -3.5073      0.00000
     74      -3.2535      0.00000
     75      -3.0910      0.00000
     76      -3.0483      0.00000
     77      -2.8504      0.00000
     78      -2.7029      0.00000
     79      -2.5525      0.00000
     80      -2.3237      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7705      2.00000
      2     -26.6506      2.00000
      3     -25.7817      2.00000
      4     -24.9098      2.00000
      5     -24.2871      2.00000
      6     -23.5811      2.00000
      7     -22.8032      2.00000
      8     -22.0971      2.00000
      9     -21.4765      2.00000
     10     -20.6090      2.00000
     11     -19.7724      2.00000
     12     -19.5786      2.00000
     13     -18.6423      2.00000
     14     -18.4312      2.00000
     15     -17.4094      2.00000
     16     -16.6964      2.00000
     17     -16.0845      2.00000
     18     -15.3453      2.00000
     19     -14.5860      2.00000
     20     -13.8931      2.00000
     21     -13.2196      2.00000
     22     -13.1688      2.00000
     23     -13.0676      2.00000
     24     -12.9338      2.00000
     25     -12.7774      2.00000
     26     -12.5733      2.00000
     27     -12.5404      2.00000
     28     -12.3936      2.00000
     29     -11.9898      2.00000
     30     -11.8291      2.00000
     31     -11.7849      2.00000
     32     -11.6119      2.00000
     33     -11.3199      2.00000
     34     -11.1794      2.00000
     35     -10.9612      2.00000
     36     -10.9289      2.00000
     37     -10.4933      2.00000
     38     -10.3124      2.00000
     39     -10.2895      2.00000
     40      -9.7959      2.00000
     41      -9.6031      2.00000
     42      -9.5844      2.00000
     43      -9.0447      2.00000
     44      -8.8368      2.00000
     45      -8.8113      2.00000
     46      -8.3126      2.00000
     47      -8.1313      2.00000
     48      -8.1148      2.00000
     49      -7.6609      2.00000
     50      -7.4882      2.00000
     51      -7.4708      2.00000
     52      -6.9196      2.00000
     53      -6.6457      2.00000
     54      -6.5898      2.00000
     55      -5.9464      2.00000
     56      -5.8001      2.00000
     57      -5.6941      2.00000
     58      -5.4724      2.00000
     59      -5.4061      1.80329
     60      -5.3858      0.88799
     61      -5.1840      0.00000
     62      -5.1210      0.00000
     63      -4.7790      0.00000
     64      -4.7053      0.00000
     65      -4.6989      0.00000
     66      -4.2066      0.00000
     67      -3.8955      0.00000
     68      -3.8588      0.00000
     69      -3.6105      0.00000
     70      -3.3780      0.00000
     71      -3.2398      0.00000
     72      -3.1484      0.00000
     73      -3.0380      0.00000
     74      -2.9325      0.00000
     75      -2.8356      0.00000
     76      -2.7625      0.00000
     77      -2.5889      0.00000
     78      -2.5345      0.00000
     79      -2.3694      0.00000
     80      -2.2643      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7704      2.00000
      2     -26.6506      2.00000
      3     -25.7817      2.00000
      4     -24.9098      2.00000
      5     -24.2871      2.00000
      6     -23.5811      2.00000
      7     -22.8032      2.00000
      8     -22.0971      2.00000
      9     -21.4765      2.00000
     10     -20.6090      2.00000
     11     -19.7724      2.00000
     12     -19.5786      2.00000
     13     -18.6420      2.00000
     14     -18.4310      2.00000
     15     -17.4100      2.00000
     16     -16.6968      2.00000
     17     -16.0844      2.00000
     18     -15.3454      2.00000
     19     -14.5858      2.00000
     20     -13.8930      2.00000
     21     -13.2192      2.00000
     22     -13.1625      2.00000
     23     -13.0681      2.00000
     24     -12.9413      2.00000
     25     -12.7805      2.00000
     26     -12.5720      2.00000
     27     -12.5327      2.00000
     28     -12.3937      2.00000
     29     -11.9861      2.00000
     30     -11.8371      2.00000
     31     -11.7873      2.00000
     32     -11.6115      2.00000
     33     -11.3195      2.00000
     34     -11.1763      2.00000
     35     -10.9647      2.00000
     36     -10.9279      2.00000
     37     -10.4899      2.00000
     38     -10.3172      2.00000
     39     -10.2892      2.00000
     40      -9.7921      2.00000
     41      -9.6072      2.00000
     42      -9.5846      2.00000
     43      -9.0412      2.00000
     44      -8.8406      2.00000
     45      -8.8110      2.00000
     46      -8.3087      2.00000
     47      -8.1361      2.00000
     48      -8.1140      2.00000
     49      -7.6569      2.00000
     50      -7.4936      2.00000
     51      -7.4707      2.00000
     52      -6.9169      2.00000
     53      -6.6484      2.00000
     54      -6.5875      2.00000
     55      -5.9516      2.00000
     56      -5.7994      2.00000
     57      -5.6929      2.00000
     58      -5.4732      2.00000
     59      -5.4071      1.82779
     60      -5.3836      0.76321
     61      -5.1925      0.00000
     62      -5.0871      0.00000
     63      -4.7770      0.00000
     64      -4.7087      0.00000
     65      -4.6346      0.00000
     66      -4.2141      0.00000
     67      -3.8921      0.00000
     68      -3.8758      0.00000
     69      -3.6035      0.00000
     70      -3.4610      0.00000
     71      -3.2979      0.00000
     72      -3.1788      0.00000
     73      -3.0683      0.00000
     74      -2.9576      0.00000
     75      -2.8304      0.00000
     76      -2.6987      0.00000
     77      -2.6239      0.00000
     78      -2.5539      0.00000
     79      -2.3889      0.00000
     80      -2.2953      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.7704      2.00000
      2     -26.6506      2.00000
      3     -25.7817      2.00000
      4     -24.9098      2.00000
      5     -24.2871      2.00000
      6     -23.5811      2.00000
      7     -22.8032      2.00000
      8     -22.0971      2.00000
      9     -21.4765      2.00000
     10     -20.6090      2.00000
     11     -19.7724      2.00000
     12     -19.5786      2.00000
     13     -18.6415      2.00000
     14     -18.4308      2.00000
     15     -17.4110      2.00000
     16     -16.6973      2.00000
     17     -16.0843      2.00000
     18     -15.3455      2.00000
     19     -14.5855      2.00000
     20     -13.8927      2.00000
     21     -13.2181      2.00000
     22     -13.1521      2.00000
     23     -13.0689      2.00000
     24     -12.9538      2.00000
     25     -12.7858      2.00000
     26     -12.5696      2.00000
     27     -12.5207      2.00000
     28     -12.3939      2.00000
     29     -11.9798      2.00000
     30     -11.8493      2.00000
     31     -11.7920      2.00000
     32     -11.6110      2.00000
     33     -11.3189      2.00000
     34     -11.1712      2.00000
     35     -10.9702      2.00000
     36     -10.9265      2.00000
     37     -10.4844      2.00000
     38     -10.3245      2.00000
     39     -10.2891      2.00000
     40      -9.7861      2.00000
     41      -9.6135      2.00000
     42      -9.5854      2.00000
     43      -9.0354      2.00000
     44      -8.8464      2.00000
     45      -8.8108      2.00000
     46      -8.3022      2.00000
     47      -8.1436      2.00000
     48      -8.1132      2.00000
     49      -7.6498      2.00000
     50      -7.5019      2.00000
     51      -7.4715      2.00000
     52      -6.9124      2.00000
     53      -6.6525      2.00000
     54      -6.5842      2.00000
     55      -5.9600      2.00000
     56      -5.7982      2.00000
     57      -5.6909      2.00000
     58      -5.4745      2.00000
     59      -5.4093      1.87049
     60      -5.3798      0.56771
     61      -5.1977      0.00000
     62      -5.0375      0.00000
     63      -4.7721      0.00000
     64      -4.7175      0.00000
     65      -4.4457      0.00000
     66      -4.2338      0.00000
     67      -4.1441      0.00000
     68      -3.8540      0.00000
     69      -3.5851      0.00000
     70      -3.4647      0.00000
     71      -3.1908      0.00000
     72      -3.1140      0.00000
     73      -3.0631      0.00000
     74      -2.9986      0.00000
     75      -2.9148      0.00000
     76      -2.8428      0.00000
     77      -2.8127      0.00000
     78      -2.7400      0.00000
     79      -2.4847      0.00000
     80      -2.3466      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
 10.582  14.081   0.000  -0.001   0.002  -0.000   0.004  -0.011
 14.081  18.736   0.000  -0.001   0.003  -0.000   0.005  -0.015
  0.000   0.000  -4.648   0.000  -0.000   9.090  -0.000   0.000
 -0.001  -0.001   0.000  -4.654   0.013  -0.000   9.099  -0.021
  0.002   0.003  -0.000   0.013  -4.675   0.000  -0.021   9.132
 -0.000  -0.000   9.090  -0.000   0.000 -19.932   0.000  -0.000
  0.004   0.005  -0.000   9.099  -0.021   0.000 -19.945   0.032
 -0.011  -0.015   0.000  -0.021   9.132  -0.000   0.032 -19.995
 total augmentation occupancy for first ion, spin component:           1
  8.620  -3.877   0.000  -0.472   1.088   0.000  -0.090   0.202
 -3.877   1.865   0.000   0.283  -0.672   0.000   0.055  -0.122
  0.000   0.000   1.215   0.000   0.000   0.073   0.000   0.000
 -0.472   0.283   0.000   1.429  -0.414   0.000   0.105  -0.068
  1.088  -0.672   0.000  -0.414   2.122   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.090   0.055   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.202  -0.122   0.000  -0.068   0.215   0.000  -0.010   0.025


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      4.4807: real time      4.5070
    FORLOC:  cpu time      0.4274: real time      0.4292
    FORNL :  cpu time      4.9811: real time      5.0279
    STRESS:  cpu time     26.3364: real time     26.5666
    FORCOR:  cpu time      2.2378: real time      2.2543
    FORHAR:  cpu time      0.9077: real time      0.9135
    MIXING:  cpu time      0.2936: real time      0.2952
    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)   -2.02860

 E6    (eV) :    -1.5065
 E8    (eV) :    -0.5221
 % E8        : 25.74
    FORVDW:  cpu time      0.1424: real time      0.1434

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.44453    27.44453    27.44453
  Ewald   80264.94796 77473.56836-80797.73867    -0.00000    -0.00000 -1391.96579
  Hartree 78375.44950 77662.56034-76626.22113     0.00000    -0.00000  -389.66614
  E(xc)    -455.07582  -469.17110  -466.24496     0.00000     0.00000    -6.73888
  Local  ************************155974.48677     0.00000    -0.00000  1615.14476
  n-local  -214.70668  -159.96235  -174.96262     0.02417     0.04756    24.48423
  augment     6.36829     6.29436     6.56120     0.00000     0.00000     0.14952
  Kinetic  1789.03054  2069.51731  2017.10583    -0.00433    -0.20206   139.99314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.32800    -2.57335    -2.08784     0.00000    -0.00000    -0.13740
  -------------------------------------------------------------------------------------
  Total      16.97327     1.51224   -41.65688     0.00000     0.00000    -8.73657
  in kB      11.64111     1.03717   -28.57035     0.00000     0.00000    -5.99198
  external pressure =       -5.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+03 0.134E-12 -.634E+03   -.157E+03 0.709E-15 0.645E+03   0.379E+01 0.103E-19 -.971E+00   -.256E+00 -.521E-11 -.881E+01
   0.126E+03 0.182E-11 -.264E+03   -.131E+03 -.111E-14 0.277E+03   0.521E+01 -.908E-19 -.216E+01   0.163E+00 0.716E-11 -.965E+01
   0.121E+03 -.283E-14 0.114E+03   -.126E+03 0.102E-14 -.100E+03   0.522E+01 -.152E-18 -.218E+01   0.198E+00 0.656E-12 -.102E+02
   0.118E+03 -.557E-12 -.111E+02   -.122E+03 0.530E-15 0.237E+02   0.528E+01 0.636E-19 -.220E+01   -.500E+00 -.482E-11 -.944E+01
   0.125E+03 -.177E-12 -.142E+03   -.130E+03 0.260E-15 0.154E+03   0.532E+01 -.841E-19 -.220E+01   -.166E-02 -.104E-10 -.924E+01
   0.109E+03 0.115E-12 -.392E+03   -.114E+03 -.311E-15 0.405E+03   0.523E+01 -.896E-20 -.225E+01   0.160E+00 0.566E-12 -.930E+01
   0.119E+03 -.339E-12 -.707E+03   -.124E+03 0.141E-15 0.717E+03   0.375E+01 -.144E-19 -.126E+01   0.602E+00 0.296E-10 -.820E+01
   0.116E+03 0.661E-14 0.379E+03   -.120E+03 0.149E-14 -.369E+03   0.541E+01 0.367E-18 -.223E+01   -.137E+01 -.182E-10 -.638E+01
   0.119E+03 -.154E-12 -.536E+03   -.124E+03 0.303E-15 0.548E+03   0.559E+01 0.344E-19 -.226E+01   -.270E+00 -.161E-10 -.899E+01
   0.134E+03 0.163E-12 0.574E+03   -.154E+03 -.122E-14 -.561E+03   0.488E+01 0.616E-18 -.362E+01   0.101E+02 -.143E-10 -.504E+01
   0.995E+02 0.142E-11 0.479E+03   -.109E+03 0.865E-15 -.467E+03   0.404E+01 -.567E-19 -.168E+01   0.175E+01 -.240E-10 -.712E+01
   0.130E+03 0.617E-12 0.247E+03   -.137E+03 -.225E-15 -.235E+03   0.534E+01 -.121E-18 -.224E+01   0.134E+01 -.380E-11 -.851E+01
   0.297E+02 -.598E-14 -.525E+02   -.348E+02 -.462E-15 0.572E+02   0.545E+01 -.173E-20 -.248E+01   -.402E-01 -.306E-11 -.230E+01
   0.243E+02 0.837E-13 -.148E+03   -.295E+02 0.295E-15 0.152E+03   0.546E+01 -.769E-21 -.250E+01   -.200E-01 -.294E-11 -.220E+01
   0.318E+02 0.445E-12 -.829E+02   -.370E+02 -.863E-15 0.877E+02   0.545E+01 -.113E-19 -.248E+01   0.598E-02 -.182E-11 -.238E+01
   0.302E+02 0.896E-14 0.124E+02   -.355E+02 -.227E-15 -.750E+01   0.545E+01 0.260E-20 -.249E+01   0.121E+00 -.228E-12 -.247E+01
   0.471E+02 -.120E-13 -.176E+03   -.516E+02 0.168E-15 0.180E+03   0.542E+01 0.674E-20 -.249E+01   -.211E+00 0.644E-12 -.208E+01
   0.354E+02 -.164E-13 0.134E+03   -.433E+02 -.244E-15 -.130E+03   0.535E+01 0.102E-19 -.253E+01   0.207E+01 -.532E-11 -.138E+01
   0.287E+02 -.105E-13 -.191E+02   -.337E+02 -.488E-15 0.239E+02   0.545E+01 0.111E-19 -.249E+01   -.601E-01 -.106E-11 -.242E+01
   0.276E+02 -.747E-14 0.773E+02   -.323E+02 0.158E-15 -.729E+02   0.546E+01 0.535E-20 -.248E+01   -.491E+00 -.104E-11 -.204E+01
   0.280E+02 0.488E-12 0.104E+03   -.340E+02 0.602E-15 -.992E+02   0.543E+01 -.188E-19 -.247E+01   0.648E+00 -.255E-11 -.238E+01
   0.437E+02 -.137E-12 -.190E+03   -.485E+02 -.102E-14 0.194E+03   0.536E+01 0.247E-21 -.246E+01   0.415E-01 0.362E-11 -.194E+01
   0.278E+02 -.598E-14 -.112E+03   -.329E+02 -.568E-15 0.117E+03   0.545E+01 -.206E-20 -.250E+01   0.107E+00 -.496E-11 -.234E+01
   0.308E+02 0.411E-13 0.459E+02   -.361E+02 -.454E-15 -.414E+02   0.546E+01 -.718E-20 -.248E+01   0.122E+00 0.269E-12 -.208E+01
   -.139E+03 0.384E-13 -.281E+03   0.174E+03 -.297E-14 0.277E+03   -.343E+02 0.353E-18 0.176E+02   -.719E-01 0.828E-11 -.116E+02
   -.116E+03 0.338E-12 -.448E+03   0.151E+03 -.975E-15 0.443E+03   -.342E+02 -.394E-18 0.178E+02   -.336E+00 -.253E-10 -.115E+02
   -.129E+03 0.156E-12 0.207E+03   0.165E+03 -.505E-14 -.211E+03   -.343E+02 -.856E-19 0.177E+02   -.680E+00 0.626E-11 -.112E+02
   -.121E+03 -.295E-13 0.434E+02   0.156E+03 -.167E-14 -.478E+02   -.344E+02 -.365E-18 0.177E+02   0.324E+00 0.405E-11 -.117E+02
   -.108E+03 0.173E-12 -.571E+03   0.143E+03 0.313E-15 0.566E+03   -.350E+02 0.213E-18 0.180E+02   0.487E+00 -.398E-10 -.115E+02
   -.132E+03 0.288E-12 0.360E+03   0.168E+03 -.203E-14 -.364E+03   -.345E+02 -.899E-19 0.177E+02   -.678E+00 0.955E-11 -.127E+02
   -.114E+03 -.311E-12 0.518E+03   0.147E+03 0.442E-14 -.522E+03   -.345E+02 -.326E-18 0.175E+02   0.231E+01 0.981E-12 -.115E+02
   -.121E+03 -.432E-12 0.691E+03   0.155E+03 0.158E-14 -.701E+03   -.336E+02 0.290E-17 0.173E+02   0.656E+00 -.568E-10 -.627E+01
   -.160E+03 0.623E-12 0.808E+03   0.209E+03 -.364E-14 -.825E+03   -.353E+02 0.847E-18 0.172E+02   -.817E+01 -.354E-10 -.115E+01
   -.136E+03 -.646E-12 0.886E+03   0.171E+03 -.146E-14 -.910E+03   -.262E+02 0.229E-17 0.177E+02   -.116E+01 0.360E-11 0.468E+01
   -.127E+03 0.450E-11 -.112E+03   0.162E+03 -.499E-15 0.108E+03   -.345E+02 -.258E-18 0.177E+02   0.188E+00 0.252E-10 -.121E+02
   -.164E+03 -.169E-11 -.696E+03   0.199E+03 0.151E-14 0.690E+03   -.347E+02 0.308E-18 0.175E+02   0.611E+00 0.214E-10 -.106E+02
 -----------------------------------------------------------------------------------------------
   0.287E+03 0.692E-11 0.106E+03   0.000E+00 -.111E-13 -.341E-12   -.281E+03 0.595E-17 0.156E+03   0.769E+01 -.155E-09 -.234E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -65.29452      0.00000     30.89740        -0.934925     -0.000000      0.615233
    -54.83960      2.37830     28.17305        -0.166094     -0.000000      0.191398
    -53.77995      0.00000     25.44870        -0.182672     -0.000000      0.208146
    -51.00141      2.37830     26.35682        -0.161816     -0.000000      0.186155
    -57.61814      0.00000     27.26493        -0.161617      0.000000      0.184071
    -61.45633      0.00000     29.08117        -0.171653      0.000000      0.193535
    -62.51598      2.37830     31.80552        -0.594096     -0.000000      0.212143
    -49.94176      0.00000     23.63247        -0.217880      0.000000      0.150493
    -58.67779      2.37830     29.98929        -0.192591      0.000000      0.231239
    -46.10357      0.00000     21.81623        -5.296855     -0.000000      3.113960
    -43.32503      2.37830     22.72435        -4.475095      0.000000      1.868610
    -47.16322      2.37830     24.54058        -0.218317     -0.000000      0.217327
    -58.60559      0.00000     27.73220        -0.073543      0.000000     -0.865025
    -59.66524      2.37830     30.45655        -0.169932     -0.000000     -0.775493
    -55.82705      2.37830     28.64031        -0.037807     -0.000000     -0.880549
    -54.76740      0.00000     25.91596        -0.041020     -0.000000     -0.866360
    -66.28197      0.00000     31.36466         0.319743      0.000000     -0.968017
    -47.09102      0.00000     22.28349        -0.822085     -0.000000     -0.633276
    -51.98886      2.37830     26.82408        -0.040373      0.000000     -0.871518
    -50.92921      0.00000     24.09973        -0.049231      0.000000     -0.858416
    -44.31248      2.37830     23.19161        -0.277957     -0.000000     -0.670272
    -63.50343      2.37830     32.27278         0.181475     -0.000000     -0.746355
    -62.44378      0.00000     29.54843         0.012015     -0.000000     -0.865612
    -48.15067      2.37830     25.00784        -0.080684     -0.000000     -0.850133
    -60.40787      0.00000     28.58504         0.218694     -0.000000      0.690897
    -57.62933      2.37830     29.49315         0.293433     -0.000000      0.687629
    -49.95295      2.37830     25.86069         0.230631      0.000000      0.706926
    -56.56968      0.00000     26.76880         0.223861     -0.000000      0.699691
    -64.24606      0.00000     30.40127         0.440413      0.000000      0.523579
    -52.73149      0.00000     24.95257         0.232400     -0.000000      0.693464
    -46.11476      2.37830     24.04445         0.243266      0.000000      0.661325
    -48.89330      0.00000     23.13633         0.370625      0.000000      0.620869
    -42.27657      2.37830     22.22822         4.707287      0.000000     -1.563832
    -45.05511      0.00000     21.32010         6.388277      0.000000     -2.599562
    -53.79114      2.37830     27.67692         0.207277     -0.000000      0.692039
    -61.46752      2.37830     31.30939         0.296845      0.000000      0.665690
 -----------------------------------------------------------------------------------
    total drift:                               13.377705     -0.000000     28.245663


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.49001600 eV

  energy  without entropy=     -239.47411018  energy(sigma->0) =     -239.48206309
 


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


    POTLOK:  cpu time      1.9416: real time      1.9534


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


 writing wavefunctions
     LOOP+:  cpu time  31852.9102: real time  32099.1254
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    31955.127
                            User time (sec):    31127.181
                          System time (sec):      827.946
                         Elapsed time (sec):    32202.433
  
                   Maximum memory used (kb):     1285788.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      8030195
                          Major page faults:          121
                 Voluntary context switches:         1437
